2014-02-25 09:40  mkrack

	* [r13634] Copy the CP2k trunk version (SVN revision 13632) to the
	  release branch

2014-02-23 17:47  vondele

	* [r13631] reorder

2014-02-23 17:31  vondele

	* [r13630] more tol

2014-02-21 18:24  vondele

	* [r13627] more tol

2014-02-21 16:44  vondele

	* [r13626] adjust a few more tols

2014-02-21 13:15  jhutter

	* [r13620] reset regtest

2014-02-21 12:04  jhutter

	* [r13618] Use Jacobi diagonalization: Improve numerical stability
	  of atomic code
	  Reset all regtests of atomic code
	  Symmetrize relativistic correction matrix

2014-02-12 12:08  jhutter

	* [r13598] Add a set of atomic potentials for the nonadditive
	  kinetic energy in KG

2014-02-12 10:34  ibethune

	* [r13597] Add support for regions when using Langevin MD,
	  following the approach
	  of Kantorovich et al, 2008. 4 new regtests added. (Lianheng Tong)

2014-02-07 16:42  jhutter

	* [r13573] Fix memory leak, OpenMP parallel statement, KG regtest

2014-02-07 14:03  jhutter

	* [r13561] New approximation for KG method. Nonadditive kinetic
	  energy modeled by
	  a local atomic potential. Regtests for the method and the
	  generation of
	  the potential (atom code) added.

2014-02-06 15:12  fschiff

	* [r13560] file escaped reset

2014-02-06 13:17  fschiff

	* [r13559] bug fix for scaling and squaring for Taylor exp

2014-02-05 16:25  marci73

	* [r13553] added dir

2014-02-05 16:21  marci73

	* [r13552] coordinate file

2014-02-05 16:17  marci73

	* [r13551] tests dipole correction

2014-02-05 08:22  vondele

	* [r13545] some more tol

2014-02-04 14:56  fschiff

	* [r13543] refactoring and cleaning RTP/EMD step 2

2014-02-04 08:54  oschuett

	* [r13541] reset regtest cell_sym_hexagonal.inp

2014-02-01 08:59  vondele

	* [r13514] reorder

2014-01-27 17:48  vondele

	* [r13504] change test type, use tol

2014-01-24 14:29  delben

	* [r13497] RI-MP2 stress tensor (Analytical and Numerical)

2014-01-14 15:40  delben

	* [r13482] Regtest for RI-MP2 gradients without the recomputations
	  of HFX
	  integrals.

2014-01-07 15:28  oschuett

	* [r13471] GLBOPT: Output found minima in separate trajectories

2013-12-18 16:26  marci73

	* [r13459] x-ray emission calculations

2013-12-18 14:19  vondele

	* [r13456] Beta version of RI-MP2 gradients (Mauro).

2013-12-18 13:47  vondele

	* [r13455] do not have two force_evals writing to the same wfn file

2013-12-09 14:41  oschuett

	* [r13428] Add regtest for dipole calculation with linear scaling
	  code (Samuel Andermatt)

2013-12-09 10:56  tlaino

	* [r13427] wrap and unwrap (for adaptive QMMM) - patch04

2013-12-06 18:34  tlaino

	* [r13423] patch 02: new QMMM centering syntax

2013-12-06 17:14  vondele

	* [r13422] reorder

2013-12-06 13:25  tlaino

	* [r13419] reset

2013-12-06 07:59  vondele

	* [r13415] further tol

2013-12-05 14:41  vondele

	* [r13407] further tol

2013-12-05 13:28  vondele

	* [r13405] further tol

2013-12-05 09:57  oschuett

	* [r13402] Tune regtest to avoid divide by zero in pair_potential.F

2013-12-05 09:38  oschuett

	* [r13401] make regtest more robust

2013-12-04 20:57  vondele

	* [r13397] further tolerances

2013-12-03 15:50  vondele

	* [r13394] more tol

2013-12-03 15:46  vondele

	* [r13393] more tol

2013-12-03 15:45  vondele

	* [r13392] reset for cuda regtester

2013-12-03 14:56  marci73

	* [r13389] new test

2013-12-03 13:43  vondele

	* [r13388] adjust tol

2013-12-03 09:15  marci73

	* [r13386] raman tests

2013-12-03 09:14  marci73

	* [r13385] linres raman tests

2013-12-03 07:48  vondele

	* [r13381] adjust tol

2013-11-29 14:13  oschuett

	* [r13377] adjust tolerances

2013-11-28 18:07  oschuett

	* [r13370] GLBOPT: Make regtests more robust

2013-11-27 21:26  vondele

	* [r13364] adjust some tolerances

2013-11-27 15:11  oschuett

	* [r13361] GLBOPT: Add regtests

2013-11-27 13:03  oschuett

	* [r13359] GLBOPT: Add keywords for controlling comparison of
	  minima.

2013-11-26 18:02  oschuett

	* [r13355] New Feature: Parallel global geometry optimization based
	  on novel swarm-framework.

2013-11-26 16:58  vondele

	* [r13350] print all routines in the timing report

2013-11-22 16:24  vondele

	* [r13338] reorder test dirs

2013-11-22 16:12  vondele

	* [r13337] add a QS respa testcase and some references.

2013-11-20 19:37  mkrack

	* [r13334] Revision of cp2k_debug

2013-11-19 15:08  marci73

	* [r13327] keyword to choose the diagonalization library

2013-11-10 08:01  vondele

	* [r13305] more kernels (Peter) and additional dbcsr libtests.

2013-11-08 12:19  oschuett

	* [r13294] DBCSR: Use cuda priority streams to improve overlapping
	  of MPI-communication with GPU-computation

2013-11-06 14:35  tlaino

	* [r13288] allow different units for K (MORSE potential)

2013-11-04 13:55  marci73

	* [r13286] add print key for stress tensor

2013-11-04 13:51  vondele

	* [r13285] Adjust tolerances

2013-11-04 09:02  vondele

	* [r13283] switch off mulliken printing for the DM LS benchmarks

2013-11-02 18:32  vondele

	* [r13281] improved size guess for work matrix creation in the
	  threaded case

2013-11-01 16:27  oschuett

	* [r13275] adjust tolerances

2013-11-01 14:37  oschuett

	* [r13266] DBCSR: Rename keyword n_stack_buffers to cuda/n_buffers

2013-11-01 13:43  marci73

	* [r13261] test of linrear response as post ENERGY and GEO_OPT

2013-10-30 15:40  mandes

	* [r13256] TMC analysis the missed change in the regtest file due
	  to the restart
	  file handling commit

2013-10-24 09:18  mandes

	* [r13234] TMC correct the regtest file reset

2013-10-23 14:44  mandes

	* [r13230] TMC: move type specification update
	  - now the user can decide which move types are
	  performed within the NMC

2013-10-23 06:52  vondele

	* [r13229] works also for just energy now.

2013-10-22 14:49  mandes

	* [r13226] TMC: atom swap move implemented
	  - the atom types to swap can be selected
	  in the input file

2013-10-18 13:14  mandes

	* [r13221] TMC changed molecule moves, now for variable molecule
	  sizes
	  - the proton reordering searches for molecules with 3 atoms to
	  create a
	  chain

2013-10-17 11:03  vondele

	* [r13220] reorder

2013-10-17 10:42  vondele

	* [r13219] Add ALMO methods (Rustam Khaliullin)

2013-10-15 14:03  mandes

	* [r13211] the changed TMC input files including new move
	  specification

2013-10-03 13:18  vondele

	* [r13188] further tol

2013-10-03 13:17  vondele

	* [r13187] further tol

2013-10-03 13:16  vondele

	* [r13186] further tol

2013-10-03 12:20  vondele

	* [r13185] further tol

2013-10-02 09:21  vondele

	* [r13182] further tolerances

2013-10-01 12:22  jhutter

	* [r13181] Remove SCP_DFT method: code and regtests

2013-09-30 11:29  vondele

	* [r13180] further tolerances

2013-09-30 08:23  mkrack

	* [r13179] relax tolerance slightly

2013-09-30 06:42  vondele

	* [r13177] further tolerances

2013-09-27 14:01  mkrack

	* [r13175] relax some tolerances slightly

2013-09-27 13:51  vondele

	* [r13174] more tolerances

2013-09-27 06:33  vondele

	* [r13173] more tol

2013-09-27 06:32  vondele

	* [r13172] more tol

2013-09-27 06:31  vondele

	* [r13171] more tol

2013-09-27 06:30  vondele

	* [r13170] more tol

2013-09-27 06:30  vondele

	* [r13169] more tol

2013-09-27 06:29  vondele

	* [r13168] more tolerances

2013-09-26 13:42  vondele

	* [r13167] further tolerances

2013-09-25 11:58  vondele

	* [r13166] more tolerances

2013-09-25 10:21  vondele

	* [r13165] reset sensitive test

2013-09-23 14:31  tlaino

	* [r13160] fix 2 regs (Noam)

2013-09-23 09:08  vondele

	* [r13159] some more tolerances

2013-09-22 11:16  vondele

	* [r13155] use size specific stacks by default

2013-09-18 12:39  tlaino

	* [r13151] bug fix

2013-09-14 14:47  vondele

	* [r13143] further tolerance adjustments

2013-09-14 13:30  vondele

	* [r13142] stabilize test

2013-09-14 12:23  vondele

	* [r13141] furhter adjusted tolerances

2013-09-13 15:20  vondele

	* [r13140] adjusted tolerances for a number of tests

2013-09-11 09:03  oschuett

	* [r13132] Regtests: Adjust tolerance

2013-09-04 09:38  delben

	* [r13124] Bug fixed when using non-local vdW potential with
	  specified CUTOFF in
	  combination with CELL_REF

2013-08-29 15:40  delben

	* [r13115] RI-MP2 auxiliary basis optimization.

2013-08-29 11:28  vondele

	* [r13114] reorder test dirs

2013-08-29 11:18  vondele

	* [r13113] split one more dir (regtest-mp2)

2013-08-29 11:09  vondele

	* [r13112] split one more dir (regtest-double-hybrid)

2013-08-29 10:53  vondele

	* [r13111] split one more dir (regtest-3)

2013-08-29 10:47  vondele

	* [r13110] split one more dir (regtest-gpw-6)

2013-08-29 10:41  vondele

	* [r13109] split one more dir (regtest-gpw-2)

2013-08-29 10:39  vondele

	* [r13108] decrease threshold

2013-08-29 10:34  vondele

	* [r13107] split one more dir (regtest-hybrid)

2013-08-29 10:27  vondele

	* [r13106] split one more dir (Fist/regtest)

2013-08-29 10:20  vondele

	* [r13105] increase threshold so that CP2K remains in the list
	  (regtester)

2013-08-28 11:24  vondele

	* [r13104] split one more dir (regtest-7)

2013-08-28 11:07  vondele

	* [r13103] one more dir (regtest-admm) split

2013-08-28 10:49  vondele

	* [r13102] split one large dir

2013-08-28 07:15  vondele

	* [r13100] reorder dirs

2013-08-27 07:21  vondele

	* [r13099] regtest input

2013-08-26 16:01  ibethune

	* [r13098] Second pass through tests tolerances for threaded
	  builds. Sets large (1E-04) tolerances for some NMR tests

2013-08-26 15:20  vondele

	* [r13097] add a test for all dbcsr data types

2013-08-21 12:44  ibethune

	* [r13092] Initial pass of setting test tolerances (all > 1E-10),
	  based on results of Linux-x86-64-gfortran.ssmp testing

2013-07-31 12:35  fschiff

	* [r13052] fix uninitialized variable

2013-07-30 08:37  jhutter

	* [r13050] Bug fix scZORA(MP): access of not initialized data (Ole)

2013-07-26 08:15  mandes

	* [r13045] TMC analysis regtest corrected

2013-07-24 11:55  jhutter

	* [r13039] Relativistic corrections for atomic blocks:
	  Methods implemented: DKH(2), DKH(3), ZORA(MP), scZORA(MP)
	  6 new regtests in tests/QS/regtest-rel

2013-07-16 16:27  jhutter

	* [r13034] Atom code: implemented scaled ZORA with model potential

2013-07-15 07:56  jhutter

	* [r13031] SCPTB: Many bug fixes, still far from full
	  functionality.

2013-06-26 12:56  mkrack

	* [r13006] More resets due to numerics

2013-06-26 12:29  mandes

	* [r13005] Tree Monte Carlo (TMC) integration in the trunk
	  with source and regtest files

2013-06-26 09:47  mkrack

	* [r13003] Further OpenMP tuning of the Fist nonbonded interaction
	  loop

2013-06-25 07:02  mmcgrathcp2k

	* [r12998] Updating MC input, part 1

2013-06-24 15:52  mkrack

	* [r12997] Further resets due to numerical noise

2013-06-24 13:49  mkrack

	* [r12996] OpenMP parallelisation of Fist nonbonded interactions;
	  reset various regtests due to numerical noise

2013-06-18 15:40  vondele

	* [r12989] a first go at OMP-ing cp_dbcsr_multiply_local_d, needs
	  improvements

2013-06-18 15:30  vondele

	* [r12988] use correct test type

2013-06-18 15:27  vondele

	* [r12987] use proper test type

2013-06-18 06:50  vondele

	* [r12985] properly deallocate kg_env if not used. Initialize
	  converged flag for LBFGS

2013-06-14 07:41  delben

	* [r12982] Hybrid benchmark for RI-MP2 and RI-dRPA (64-H2O-TZ)

2013-06-13 14:58  mkrack

	* [r12981] Numerics

2013-06-13 06:45  mkrack

	* [r12971] Numerics due to changed BFGS model Hessian

2013-06-12 15:13  vondele

	* [r12970] add some regtests for the pseudo generation based on
	  sample inputs from Juerg

2013-06-12 15:09  fschiff

	* [r12969] test for NLCC stress

2013-06-12 14:44  fschiff

	* [r12968] NLCC PBE PP converted to CP2K Format

2013-06-12 14:29  fschiff

	* [r12967] slight change in optimization parameters improving curvy
	  steps and bfgs

2013-06-11 13:45  vondele

	* [r12960] reorder TEST_DIRS

2013-06-11 09:17  delben

	* [r12958] regtest-mp2 split into different part

2013-06-06 13:32  fschiff

	* [r12952] adding approximate energy to optimization criterium

2013-06-05 13:37  fschiff

	* [r12946] bugfixes and refactoring ofr basis optimization

2013-06-03 15:18  vondele

	* [r12945] one more test

2013-06-02 10:27  vondele

	* [r12939] reorder dirs

2013-05-31 11:40  mkrack

	* [r12925] Remove empty line

2013-05-31 08:50  marci73

	* [r12924] mtd: 5 regtests for the new keywords

2013-05-25 08:36  vondele

	* [r12913] one more testcase combining reading and curvy

2013-05-24 22:36  mkrack

	* [r12912] Prettify; use default_string_length, if appropriate; 1
	  regtest changed as workaround for Intel compiler

2013-05-24 10:17  tlaino

	* [r12909] reset tests after fix

2013-05-21 12:26  fschiff

	* [r12896] bug fix for long BASIS_FILE names

2013-05-21 10:35  vondele

	* [r12895] optionally read/write density matrix in LS calculations

2013-05-18 07:18  vondele

	* [r12893] Fix loss of precision, CMPLX yields a single precision
	  result unless specified explicitly (Vittorio)

2013-05-06 12:22  delben

	* [r12879] Reset auxiliary basis normalization, add a key for
	  calculating the
	  condition number of the (P|Q) matrix for the RI methods.

2013-05-02 12:39  fschiff

	* [r12869] fix for file path and regtests

2013-05-02 09:17  tlaino

	* [r12867] bug fix for K (amber FF) (Letif)

2013-04-26 14:25  jhutter

	* [r12861] Prettify and reset one test (vdW) for numerics.

2013-04-23 13:39  jhutter

	* [r12856] DFTB: bug fix for stress tensor in parallel runs

2013-04-22 16:49  tlaino

	* [r12853] reset

2013-04-19 09:38  jhutter

	* [r12850] Correct 6-31++G** basis sets

2013-04-11 14:13  jhutter

	* [r12832] SCPTB: New function for short range potential, new
	  parameters (Ralph)

2013-04-09 13:31  delben

	* [r12824] Calculation of the exact exchange (EXX) contribution to
	  the total energy
	  after RI-dRPA

2013-04-03 13:38  marci73

	* [r12818] fix uninitialized variable

2013-03-20 10:00  tlaino

	* [r12775] bug fix + 1 new reg

2013-03-19 09:49  fschiff

	* [r12773] fix for extrapolation with S preconditioner

2013-03-14 15:38  jhutter

	* [r12769] Reset for new parameters

2013-03-14 15:37  jhutter

	* [r12768] Updated parameter file for SCPTB

2013-03-14 10:20  fschiff

	* [r12763] bug fix for extrapolation and improve robustness for
	  curvy steps

2013-03-13 21:11  tlaino

	* [r12762] enable reg

2013-03-13 20:01  tlaino

	* [r12761] allow CV rmsd with 1 frame only

2013-03-12 12:31  jhutter

	* [r12757] Print optional Charges and Dipole moment for DFTB

2013-03-08 17:12  jhutter

	* [r12753] Bug fix for DFTB code. Solves a major problem in the
	  calculation of
	  overlap and Hcore matrices.

2013-03-05 14:55  mkrack

	* [r12740] Simple constraint for keeping a requested cell symmetry

2013-03-04 11:24  vondele

	* [r12737] refactoring of the lower level of the DBCSR multiply
	  (Ole Schuett).

2013-02-22 20:01  mkrack

	* [r12727] Safeguard for empty input lists (may cause infinite loop
	  and no output);
	  List support for optional atomic position vector output;
	  Position vector output in scaled coordinates

2013-02-19 16:42  marci73

	* [r12723] restart NMR

2013-02-18 12:36  vondele

	* [r12719] improved nlogn coloring scheme (Martin).

2013-02-14 16:34  marci73

	* [r12714] restore keys values as before

2013-02-14 16:32  marci73

	* [r12713] input changed

2013-02-13 16:11  marci73

	* [r12708] INPUT CHANGED

2013-02-08 09:37  dorotheagolze

	* [r12695] Implementation of Siepmann-Sprik potential

2013-02-06 16:14  vondele

	* [r12686] speedup regtests (Fabian)

2013-02-05 16:44  jhutter

	* [r12680] VV10 Dispersion functional (Fabien Tran)

2013-01-29 16:12  vondele

	* [r12674] write energy specific density cubes (Cha Jinwoong)

2013-01-21 09:22  jhutter

	* [r12655] Update of parametrization for SCPTB (Ralph Koitz)

2013-01-19 16:39  jhutter

	* [r12652] Update to libxc version 2.0, reset 2 regtest
	  (introduction of cutoff).
	  Version libxc 1.2 will no longer work!
	  You have to update the ARCH file to __LIBXC2.
	  Fabien Tran

2013-01-17 19:01  vondele

	* [r12643] add missing file

2013-01-17 18:46  vondele

	* [r12642] reorder

2012-12-24 13:01  fschiff

	* [r12607] numerics

2012-12-24 10:22  fschiff

	* [r12606] (Raimondas Gavelis) PBEsol implementation

2012-12-21 20:18  mkrack

	* [r12597] Bug fix for run type debug; use correct atom index;
	  reset one regtest input

2012-12-20 22:08  mkrack

	* [r12590] * Map core and shell contributions to the right atoms
	  * Print optionally an atomic decomposition of the energy

2012-12-19 14:00  vondele

	* [r12581] improved timing facilty. Can write a CALLGRAPH for use
	  with kcachegrind. Trace single (or a few) subroutines. Added
	  templated lists and dictionaries. (Ole).

2012-12-18 16:48  mkrack

	* [r12576] Fix property atomic energy for core-shell models

2012-12-15 09:17  vondele

	* [r12573] more resets

2012-12-14 22:18  vondele

	* [r12572] faster implementation of the distribution_1d (in the
	  limit of many molecule kinds and many mpi tasks). While the load
	  of all tasks is the same in the new and old implementation, the
	  local molecules might differ, hence some resets of tests

2012-12-11 16:46  jhutter

	* [r12566] SCPTB: bug fixes and some new functionality

2012-12-07 21:48  mkrack

	* [r12561] Trajectory output in PDB format

2012-12-05 16:12  vondele

	* [r12560] further resets

2012-12-05 12:47  vondele

	* [r12559] Replace quicksort with mergesort to avoid quadratic
	  behavior in certain cases, e.g. merging of the indices of various
	  threads in dbcsr (Ole Schuett). Many resets needed due to
	  different order of the index result in case the values are equal.

2012-12-04 11:28  jhutter

	* [r12554] Reset tests after parallel code update

2012-12-01 16:11  jhutter

	* [r12548] SCPTB: SCC code, no SCP yet, add regtests

2012-11-29 16:56  mkrack

	* [r12545] Initialise INTENT(OUT) variables

2012-11-28 12:13  delben

	* [r12541] RI-Laplace-SOS-MP2 with Minimax approximation for the
	  decomposition of
	  the energy denominator

2012-11-28 11:56  vondele

	* [r12540] fix division by 0 in the tddfpt eigensolver, including a
	  change of convergence check.

2012-11-27 16:05  vondele

	* [r12538] reorder

2012-11-26 16:50  jhutter

	* [r12536] Implementation of nonlocal vdW-Functionals, 10 new
	  regtests
	  This is an adaptation of the implementation from Quantum-Espresso

2012-11-25 20:05  vondele

	* [r12534] cleanup of LS scf loop

2012-11-24 19:13  mkrack

	* [r12532] * Enable parsing of products of integer and floating
	  point numbers
	  * Allow for multiple products and fractions and their combination
	  * Check new regtest input for examples

2012-11-23 17:53  vondele

	* [r12531] reorder

2012-11-23 16:13  vondele

	* [r12530] speedup by reducing cutoff and box size

2012-11-22 13:32  mkrack

	* [r12526] * Update of LBFGS version from 2.4 to 3.0
	  * Improve settings of regtest inputs

2012-11-21 12:28  fschiff

	* [r12525] numerics due to new prefactor

2012-11-20 12:31  mkrack

	* [r12522] * Cell optimisation revised: redundant code and
	  dispensable logic removed
	  * Direct cell optimiser works now also for core-shell models
	  * LBFGS and CG_GOLD enabled for cell optimisation
	  * LBFGS seems to perform best for geometry and cell
	  optimisations, i.e. at least as good as BFGS, and it also works
	  for larger systems
	  * 28 new regtest inputs added

2012-11-19 20:43  vondele

	* [r12521] add a DOS calculation for LS (Cha Jinwoong)

2012-11-19 16:57  tlaino

	* [r12520] mom conservation (QMMM-adapt)

2012-11-16 10:50  fschiff

	* [r12516] enable some result printing from ls_scf

2012-11-15 13:17  fschiff

	* [r12510] regtests for curvy steps

2012-11-13 06:21  tlaino

	* [r12506] bug fix

2012-11-08 14:17  delben

	* [r12503] RI-MP2 and RI-RPA Open-shell regtest, new blocking
	  communication scheme
	  in RI-MP2, output with performance of dgemm/pdgemm

2012-11-07 14:08  vondele

	* [r12500] reset

2012-11-07 12:05  vondele

	* [r12498] add history based extrapolation for the initial guess in
	  LS.

2012-11-01 21:02  vondele

	* [r12489] revert bogus change to coordinates (rev 7967)

2012-11-01 19:23  vondele

	* [r12488] admm forces with purification none (Matt Watkins)

2012-10-31 13:40  delben

	* [r12482] Independent input key for the auxiliary basis used in
	  MP2 and RPA, regtest for RI-MP2 and RI-RPA

2012-10-31 08:39  delben

	* [r12480] Resolution of identity direct random phase approximation
	  (RI-dRPA) introduced,
	  Changes in input, introduction of section WF_CORRELATION in XC,
	  In mp2.F the call to cp_fm_power substituted with
	  cp_fm_cholesky_decompose,
	  Improvements in the computation and redistribution of the 2 and 3
	  center integrals in the RI routines

2012-10-30 16:25  mkrack

	* [r12479] * Enable MD runs using a core-shell model and a fixed
	  atom constraint

2012-10-30 09:42  mkrack

	* [r12478] * Enable fixed atom constraint for core-shell models
	  * Add timeset/timestop
	  * NYI for Langevin dynamics with core-shell models

2012-10-29 10:14  vondele

	* [r12477] add a few linear scaling benchmark input, so we can have
	  repeatable and comparable results

2012-10-26 13:05  fschiff

	* [r12470] bug fix for fixed atoms in BFGS parallel and tiny
	  improvement on model hessian

2012-10-23 14:08  vondele

	* [r12466] speedup

2012-10-22 14:59  dorotheagolze

	* [r12465] Adding input and output option to RESP and image charges

2012-10-20 12:13  mkrack

	* [r12461] * Print also SVN revision number with the -v flag
	  * Detab file

2012-10-20 11:34  tlaino

	* [r12460] more numerics

2012-10-20 07:53  tlaino

	* [r12457] numerics + fix

2012-10-19 14:31  tlaino

	* [r12454] restore original test

2012-10-18 09:23  tlaino

	* [r12447] enable tests

2012-10-18 09:20  tlaino

	* [r12446] new tests

2012-10-15 13:20  vondele

	* [r12439] more test cases also for OT and diag

2012-10-15 12:34  jhutter

	* [r12438] Redefinition of libxc interface to kinetic energy
	  functionals (F. Tran)

2012-10-15 10:10  vondele

	* [r12437] integrate libxc for KE functionals in KG (Martin). Some
	  libxc interface corrections still needed.

2012-10-15 09:10  vondele

	* [r12436] Define a truncation radius also for the shortrange
	  operator (Hossein)

2012-10-10 10:32  tlaino

	* [r12435] temporary fix

2012-10-10 10:30  tlaino

	* [r12434] trying to remove the H2.inp file for case insensitive
	  file systems..

2012-10-09 13:12  jhutter

	* [r12433] LIBXC: disable not fully tested functionals.
	  replace one regtest (F. Tran)

2012-10-05 12:03  mkrack

	* [r12425] * Fix (BFGS) geometry optimisation for shell models
	  * 6 regtest inputs added

2012-10-05 10:05  fschiff

	* [r12424] put in safe guard to stabilize model Hessian based BFGS

2012-10-03 11:45  jhutter

	* [r12416] Interface to LIBXC (Fabien Tran)
	  To use it you have to change the ARCH file:
	  1) DFLAGS = -D__LIBXC
	  2) FCFLAGS = -I$(LIBXC_DIR)/include
	  3) LIBS = -L$(LIBXC_DIR)/lib -lxc
	  There are 9 new regtests in ../tests/QS/regtest-libxc

2012-10-01 14:09  jhutter

	* [r12413] Bug fix for TPSS (LSD), Fabien Tran
	  Add one new regtest

2012-09-25 09:29  jhutter

	* [r12405] Bug fixes in 2nd derivative LSD for B97 and LYP, i
	  reset 1 regtest (Fabien Tran)

2012-09-24 12:22  mkrack

	* [r12399] Functional of Engel and Vosko, PRB 47, 13164 (1993)
	  added (contributed by Sebastiano Caravati)

2012-09-24 11:48  vondele

	* [r12398] init variables, fix out-of-bounds (Martin)

2012-09-24 11:02  mkrack

	* [r12397] Functional of Engel and Vosko, PRB 47, 13164 (1993)
	  added (contributed by Sebastiano Caravati)

2012-09-19 17:19  vondele

	* [r12394] introduces EPS_KG_ORB which determines the accuracy of
	  the coloring scheme. (Martin)

2012-09-18 14:08  jhutter

	* [r12392] Update of the SCPTB method (non-periodic/non-polarizable
	  systems)

2012-09-18 13:13  jhutter

	* [r12390] Bug fix of ring puckering colvar forces, reset regtests

2012-09-16 05:25  ibethune

	* [r12386] Remove old, untested FFT interfaces FFTESSL, FFTACML,
	  FFTMKL, FFTW2, FFTSCI.
	  FFTW3, FFTSG and FFTCU remain.

2012-09-14 13:17  vondele

	* [r12383] use dedicated task lists for KG (Martin)

2012-09-06 13:00  jhutter

	* [r12364] Regtests for XML input

2012-09-06 12:11  jhutter

	* [r12363] SCPTB code, add xml parser, bug fixes, regtest

2012-09-04 07:47  mkrack

	* [r12353] Increase walltime for sdbg runs.
	  The walltime limit should be controlled by the regtest script
	  anyway.

2012-09-04 07:41  mkrack

	* [r12352] Fix test type

2012-09-03 14:21  jhutter

	* [r12347] Ring puckering colvars (not fully tested), 10 regtests
	  added

2012-09-03 13:14  vondele

	* [r12346] a new implementation of KG, first round (Martin)

2012-08-28 13:11  pousa

	* [r12339] adding EAM file for Au (dorothea)

2012-08-28 11:53  mkrack

	* [r12338] * Prevent division by zero
	  * One regtest reset due to numerics

2012-08-27 08:01  pousa

	* [r12332] bugfix and adding new keyword (dorothea)

2012-08-21 08:25  vondele

	* [r12324] improved timings per directory, improved TEST_DIRS
	  ordering

2012-08-21 07:59  vondele

	* [r12323] further TRS4 refinements (Florian Thoele)

2012-08-20 19:29  vondele

	* [r12319] split overly slow directory, reorder directories for
	  testing

2012-08-16 14:21  mkrack

	* [r12310] * Enable binary restart with core-shell potential from a
	  non-core-shell potential run and vice versa.
	  * A change of the ensemble is also possible at the same time.
	  * NOTE: The format of the binary restart file has changed and
	  thus all binary restart files generated with
	  earlier versions of the code cannot be read any longer.
	  * HINT: As a workaround a normal ASCII restart file has to be
	  written with the old CP2K version
	  (discard the keyword SPLIT_RESTART_FILE from the input) and then
	  it has to
	  be read by the new CP2K version with the keyword
	  SPLIT_RESTART_FILE activated and RESTART_FILE_NAME deactivated
	  again to write a binary restart file in the new format.

2012-08-16 13:44  mkrack

	* [r12309] * Enable binary restart with core-shell potential from a
	  non-core-shell potential run and vice versa.
	  * A change of the ensemble is also possible at the same time.
	  * NOTE: The format of the binary restart file has changed and
	  thus all binary restart files generated with
	  earlier versions of the code cannot be read any longer.
	  * HINT: As a workaround a normal ASCII restart file has to be
	  written with the old CP2K version
	  (discard the keywords SPLIT_RESTART_FILE and
	  BINARY_RESTART_FILE_NAME from the input) and then it has to
	  be read by the new CP2K version with the keywords
	  SPLIT_RESTART_FILE and BINARY_RESTART_FILE_NAME activated
	  again to write a binary restart file in the new format.

2012-08-15 10:22  pousa

	* [r12308] regtests for periodic RESP fitting (dorothea)

2012-08-15 10:18  pousa

	* [r12307] implementation of periodic RESP fitting (dorothea)

2012-08-09 11:53  mkrack

	* [r12305] Numerics

2012-08-09 08:39  mkrack

	* [r12304] Bug fix for variable step interval (metadynamics)
	  Improve numerical stability of the regtest inputs

2012-08-07 16:03  mkrack

	* [r12301] Improve numerical stability

2012-08-07 15:20  mkrack

	* [r12300] Improve numerical stability

2012-08-07 10:20  mkrack

	* [r12299] Numerics due to the use of the internal RNG

2012-07-27 14:38  vondele

	* [r12294] use lanczos estimate for the norm estimation in the sqrt
	  iteration

2012-07-26 08:57  vondele

	* [r12290] ADMM MP2

2012-07-25 19:15  vondele

	* [r12289] do not use HFX variables in MP2 if not needed.

2012-07-23 08:37  vondele

	* [r12285] correction for the TRS4 algorithm (Florian Thoele)

2012-07-22 05:51  vondele

	* [r12284] added regtests

2012-07-22 05:50  vondele

	* [r12283] stabile sqrt iter and implement higher order variants

2012-07-17 10:21  vondele

	* [r12275] Add TRS4 purification method (Florian Thoele).

2012-07-05 14:15  jhutter

	* [r12270] Output of total density (including core) for XRD
	  interface.

2012-06-27 12:40  marci73

	* [r12264] image charge : change sign for external potential
	  (dorothea)

2012-06-21 19:13  mkrack

	* [r12259] Numerics

2012-06-19 14:41  marci73

	* [r12255] ELF

2012-06-18 08:05  marci73

	* [r12253] stm input section

2012-06-05 12:46  delben

	* [r12245] Diagonalization of the KS matrix before the MP2 energy
	  calculation, open-shell MP2-GPW

2012-05-30 12:06  vondele

	* [r12236] Introduce double hybrids. Improved MP2 GPW for Coulomb
	  only MP2 methods. Reduced memory usage for the coefficient
	  matrix. (Mauro)

2012-05-29 10:25  fschiff

	* [r12232] new BFGS with model Hessian, improved convergence.
	  Changed BFGS defaults (trust radius, rfo optional) New cell
	  optimizer TYPE DIRECT_CELL_OPT, doing coordinates and cell at the
	  same type

2012-05-19 14:46  jhutter

	* [r12230] another small numerical change

2012-05-18 10:22  jhutter

	* [r12229] Refactoring of GAPW 1-center Hartree energy

2012-04-17 07:55  mkrack

	* [r12210] Numerics

2012-03-27 06:51  tlaino

	* [r12206] fix test type

2012-03-26 09:02  tlaino

	* [r12203] Preliminary framework for adaptive QM/MM (Noam and Teo)
	  + 1 regtest

2012-03-15 15:24  marci73

	* [r12184] image charge (dorothea)

2012-03-15 15:23  marci73

	* [r12183] tests image charge (dorothea)

2012-03-05 08:20  vondele

	* [r12166] added file

2012-03-02 15:10  vondele

	* [r12163] further improvements to MP2_GPW (Mauro)

2012-02-15 19:46  cjmundy

	* [r12143] reset tests for new PNNL parameters

2012-02-15 19:33  cjmundy

	* [r12142] reset tests for new PNNL parameters

2012-02-15 14:54  lwalewski

	* [r12140] Modified two regtests in Pimd to avoid printing of
	  unused quantity that doesn't go well with the Cray compiler.

2012-02-05 22:58  mkrack

	* [r12135] Support for cascade initialization

2012-02-01 19:44  mkrack

	* [r12133] Allow the specification of the threshold value for
	  RELAX_MULTIP

2012-01-20 10:03  mkrack

	* [r12111] Enable to switch the ensemble also when using a binary
	  restart file.
	  NOTE: old binary restart files cannot be used with this new
	  program version

2012-01-19 11:12  lwalewski

	* [r12109] Centroid velocities initialization in PINT: rescaling to
	  the target temperature, unit support, I/O bugfix, regtest reset
	  (r222-251).

2011-12-12 15:23  mkrack

	* [r12089] Remove cvs based tidy scripts. Similar svn based script
	  clean_cwd.sh added (see cp2k/tools/).

2011-12-10 17:32  mkrack

	* [r12088] Optionally, allow to define valid CP2K units for
	  VARIABLES

2011-12-09 16:18  marci73

	* [r12087] new printkey for DFTD

2011-12-03 14:30  marcella

	* [r12072] test with odd number of electrons + smearing not spin
	  polarized

2011-11-28 10:03  jgh

	* [r12050] Atom code Slater basis: some bug fixes and 10 new
	  regtests

2011-11-22 16:23  vondele

	* [r12022] add delta pulse to RTP (Martin Haeufel)

2011-11-21 18:08  vondele

	* [r12017] changed numerics

2011-11-17 16:13  marcella

	* [r11996] tests for davidson diagonalization

2011-11-16 10:57  hforbert

	* [r11991] fix test type of new test

2011-11-15 16:18  hforbert

	* [r11987] fix small mistake in latest pimd commit

2011-11-15 15:19  urban

	* [r11986] Removes behind-the-scenes clustering and its
	  distribution.

2011-11-15 13:48  hforbert

	* [r11985] some cleaning up of the helium density code, one regtest
	  added

2011-11-14 20:38  vondele

	* [r11981] pass energy up

2011-11-14 14:16  vondele

	* [r11978] MP2 based on GPW (Mauro and Joost)

2011-11-10 15:59  hforbert

	* [r11958] Added (helium) density calculations and various small
	  bugfixes.

2011-10-25 09:59  vondele

	* [r11896] Direct canonical MP2 energies (Mauro Del Ben)

2011-10-23 17:55  vondele

	* [r11888] two more resets

2011-10-23 14:35  vondele

	* [r11887] Change default REL_CUTOFF from 30Ry to 40Ry. Resets >500
	  regtests

2011-10-18 06:33  tlaino

	* [r11860] Temperature Accelerated Monte Carlo (Alin Marin Elena)

2011-10-17 06:12  tlaino

	* [r11856] fix uncorrect naming.. for new regtester

2011-10-17 06:10  tlaino

	* [r11855] fix for new regtester

2011-10-17 04:39  tlaino

	* [r11854] let's try to be consistent whenever possible: 2
	  arguments needed!

2011-09-26 13:19  urban

	* [r11794] DBCSR/CUDA work.
	  Allows multiple GPUs per process; Fix for multiple stack
	  binning-simplifies input; CUDA optimizations; DBCSR configuration
	  output after setup;

2011-09-19 15:17  vondele

	* [r11773] added MD test

2011-08-19 08:38  marcella

	* [r11648] regtests for block davidson diagonalization

2011-08-15 07:25  vondele

	* [r11638] nlcc test input

2011-08-11 14:53  vondele

	* [r11625] add a truncated version of the mix_cl operator

2011-08-09 07:37  vondele

	* [r11609] more output

2011-08-09 07:30  vondele

	* [r11600] fix hard-coded paths

2011-08-05 13:21  jgh

	* [r11588] Atomic energy for HF, one new regtest

2011-08-05 08:01  jgh

	* [r11587] Prettify, reset further regtests

2011-08-04 11:05  jgh

	* [r11581] Atomic properties: improvements and new regtests

2011-07-28 10:29  jgh

	* [r11562] Change of input (remove Pressure)

2011-07-27 08:36  jgh

	* [r11552] Atomic energy and stress, currently only for force
	  fields, 4 new regtests.
	  reset 47 tests due to numerics

2011-07-26 07:40  fschiff

	* [r11549] wrong file name

2011-07-26 07:27  fschiff

	* [r11548] bug fix initial energy

2011-07-19 13:23  urban

	* [r11526] Introduces queues of stacks for better accelerator
	  support. Different can be filled with same-sized multiplications.

2011-07-18 19:18  vondele

	* [r11523] reset

2011-07-18 13:28  vondele

	* [r11519] Add an option to generate mm splines using a fixed
	  number of points.

2011-06-21 10:22  krack

	* [r11451] * Optionally, allow a reset of the U ramping value
	  * Reduce DFT+U output for print level low
	  * 2 regtest inputs added

2011-06-16 17:32  vondele

	* [r11433] fix another bug

2011-06-16 14:02  vondele

	* [r11431] fix wrong default

2011-05-26 16:43  marcella

	* [r11379] added krylov section

2011-05-23 11:16  urban

	* [r11365] Regtest reset (numerics).

2011-05-17 14:06  marcella

	* [r11336] full_kinetic preconditioner not implemented for SE
	  methods

2011-05-10 15:53  tlaino

	* [r11303] temporary fix

2011-05-10 07:13  jgh

	* [r11300] reset

2011-05-09 15:27  jgh

	* [r11296] Reset some additional regtests (extended PP form)

2011-05-09 13:46  jgh

	* [r11293] Complete rewrite of local pseudopotential integrals
	  using a general scheme.
	  Introduction of extended GTH potentials into the Quickstep code
	  Added regtests in QS and ATOM

2011-05-03 12:54  mmcgrath

	* [r11276] Updating to a a new version of this file

2011-05-02 10:50  tlaino

	* [r11273] Noam's patch (QMMM) + reset 16 tests

2011-04-26 14:06  mmcgrath

	* [r11248] Fix the regtests.

2011-04-23 09:33  mmcgrath

	* [r11239] Hybrid Monte Carlo.

2011-04-21 21:53  ikuo

	* [r11231] allow for variable skins for different dimensions option
	  for qmmm walls

2011-04-20 21:07  marcella

	* [r11223] changes in g-space mixing

2011-04-20 19:33  marcella

	* [r11221] wrong test type

2011-04-20 11:56  marcella

	* [r11216] wrong path

2011-04-20 10:49  marcella

	* [r11215] added tests for stress tensor

2011-04-20 10:49  marcella

	* [r11214] reset

2011-04-19 09:54  vondele

	* [r11209] eps_filter adjustments

2011-04-19 06:57  vondele

	* [r11207] some cleanup and infrastructure for testing of sp code

2011-04-19 06:28  tlaino

	* [r11206] speed-up patch nr.1 (Noam) + reset regs

2011-04-19 05:07  tlaino

	* [r11205] reset numerics

2011-04-13 11:42  vondele

	* [r11186] allow for clustering

2011-04-05 21:32  urban

	* [r11164] DBCSR configuration support.
	  
	  Adds configuration support for DBCSR options with a few
	  preliminary options. Adds CP2K input section for configuring
	  DBCSR and adds regtests to test several options.

2011-04-05 10:31  urban

	* [r11161] Resets regtests (numerics on regtest host).

2011-04-01 07:54  marcella

	* [r11153] reset

2011-03-31 10:25  krack

	* [r11148] Fix error check. 2 regtests reset.

2011-03-31 09:02  krack

	* [r11147] Non-harmonic core-shell spring potential. 1 regtest
	  input added.

2011-03-28 17:52  tlaino

	* [r11131] more numerics..

2011-03-28 10:59  urban

	* [r11127] Regtest resets due to numerics.

2011-03-23 22:52  krack

	* [r11115] * Binary restart for shell thermostats
	  * 4 new regtest inputs
	  * In principle the SAVE_MEM feature has now become obsolete

2011-03-18 15:46  vondele

	* [r11104] reset and new addition

2011-03-17 12:09  marcella

	* [r11099] change in restart with smearing

2011-03-16 15:41  krack

	* [r11095] * Bug fix: nullify pointer, forgotten IOSTAT check
	  * 3 regtest inputs added to check the switching from ASCII to
	  binary restart file

2011-03-16 09:46  krack

	* [r11094] Bug fix for spin-polarised calculations, 1 regtest reset

2011-03-15 16:31  krack

	* [r11091] * Enable automatic U ramping with DFT+U
	  * 2 new regtest inputs added

2011-03-15 09:57  marcella

	* [r11090] fixed magnetic moment with smearing

2011-03-15 09:56  marcella

	* [r11089] one more type to test

2011-03-14 16:51  marcella

	* [r11083] added FIXED_MAGNETIC_MOMENT

2011-03-14 16:51  marcella

	* [r11082] smear + lsd: common Fermi level

2011-03-14 16:49  marcella

	* [r11081] added FIXED_MAGNETIC_MOMENT

2011-03-14 16:48  marcella

	* [r11080] added FIXED_MAGNETIC_MOMENT

2011-03-14 09:17  krack

	* [r11078] Synchronize with database

2011-02-25 00:10  tlaino

	* [r11018] correct dependencies for new regtester

2011-02-24 19:02  krack

	* [r11015] Forgotten TEST_TYPES added (thanks to Teo for pointing
	  this out)

2011-02-24 17:53  tlaino

	* [r11014] temporary fix - Matthias, please provide meaningfull
	  numbers!

2011-02-23 19:31  krack

	* [r11008] * Optional splitting of the CP2K restart file enabled.
	  This allows that
	  selected input sections, which are growing with the number of
	  atoms
	  in the system, are written to another restart file in binary
	  format
	  instead of the default restart file in human readable ASCII
	  format.
	  This split of the restart file may provide significant memory
	  savings
	  and an accelerated I/O for systems with a very large number of
	  atoms.
	  Currently, only the COORD and VELOCITY sections can be written in
	  binary format. The sections for massive thermostats are not yet
	  included (to be done).
	  * New MOUDULE file input_cp2k_binary_restarts.F added
	  * MODULE termination revised:
	  (1) external_controls moved from MODULE termination to the new
	  MODULE file
	  cp_external_controls to keep MODULE termination low-level
	  (2) specific stop_ routines added which allow a low-level program
	  termination
	  with a detailed error recovery.
	  * MODULE cp_files revised:
	  (1) enhanced error recovery
	  (2) some minor bugs fixed
	  (3) File preconnection managemant added
	  * 16 new regtest inputs added for binary restart testing

2011-02-23 18:25  tlaino

	* [r11007] added a minimum intermeta step counter: this fixes the
	  strange behavior for min_disp as
	  reported by Pablo. The original behavior is still preserved by
	  the default values.

2011-02-12 22:14  tlaino

	* [r10979] numerics

2011-02-12 15:37  tlaino

	* [r10978] allow the usage of any combination of the energies in a
	  MIXED_ENV as possible collective variable: inspired by the
	  request of Peter for using IP (ionization potential) as CV. This
	  allows an infinite combination of energy functions - while
	  propagating the EOM on just a single Hamiltonian (see example
	  committed).

2011-02-10 11:14  fschiff

	* [r10970] tests for periodic efield

2011-02-10 11:10  fschiff

	* [r10969] test for periodic field

2011-01-31 17:24  tlaino

	* [r10933] enable constraints on the cell for NPT_F

2011-01-31 15:45  krack

	* [r10932] * enable relax_multip also for OTdiag
	  * bug fix for OTdiag with smear
	  * one regtest added and one reset

2011-01-28 15:16  tlaino

	* [r10923] numerics

2011-01-27 16:14  krack

	* [r10916] * Option RELAX_MULTIPLICITY added. It allows the dynamic
	  change of multiplicity during a UKS calculation if
	  diagonalization with ADDED_MOS is used
	  * Routine print_message revised

2011-01-26 15:41  vondele

	* [r10913] reset

2011-01-26 15:39  vondele

	* [r10912] remove a problematic test for the time being.

2011-01-19 13:34  krack

	* [r10893] Use proper test type

2011-01-18 16:50  tlaino

	* [r10888] was it really necessary to implement a new CP2K coord
	  style? The way it has been
	  implemented looks like a less powerful duplication of the
	  @INCLUDE features. This examples shows how to achieve the same
	  thing without a single
	  code duplication line.

2011-01-17 16:50  krack

	* [r10885] * Optionally read CP2K COORD section from an external
	  file
	  * Allow to disable all exclusion list for Fist

2011-01-11 18:32  tlaino

	* [r10869] Testing the locking feature for this file: it should not
	  allow any changes to this file.
	  The old regtester is producing in this directory a plethora of
	  files (including H2O-1_3.restart) and therefore
	  overwriting the CPQA instructions - a blind commit of this file
	  would destroy the logics.
	  The reality is that the regtest should not produce trash in a
	  working copy directory.
	  
	  Please, let me know in case of any issue with commit.

2011-01-11 17:05  tlaino

	* [r10868] .cvsignore apparently does not work on berlios?!
	  removing this file.. for the time
	  being we need to avoid committing this file after running an old
	  regtest

2011-01-11 17:01  krack

	* [r10867] * Optionally recognize also the 6th column of the COORD
	  section as residue name (CONNECTIVITY user)
	  * Allow parsing of fractions also in the COORD section like
	  elsewhere in the input
	  * Improved error handling for input errors in the COORD section
	  * 3 regtests updated

2011-01-11 17:00  tlaino

	* [r10866] adding an ignore to the restart file: this will avoid
	  that people will commit
	  this file after running an old regtest.

2011-01-11 16:50  tlaino

	* [r10865] Note: this file must stay here and not changed - it is a
	  dependency file for the new regtester -

2011-01-11 07:47  vondele

	* [r10864] remove generated file

2011-01-10 12:22  urban

	* [r10859] Avoids unnecessary existing diagonal-block transposes
	  (slightly changes numerical behavior) for multiplies with a
	  symmetric product matrix.

2011-01-07 14:06  tlaino

	* [r10851] fix few instructions for new regtester

2011-01-04 16:43  tlaino

	* [r10836] use a different project name for different files

2011-01-04 15:35  vondele

	* [r10835] Add a linear scaling SCF procedure based on the density
	  matrix.

2010-12-29 13:21  tlaino

	* [r10817] Allow different charges for same atomic kinds + regs.

2010-12-28 13:33  tlaino

	* [r10814] a more appropriate choice for PROJECT_NAME : use
	  different ones unless a RESTART is
	  in place.

2010-12-23 10:43  tlaino

	* [r10801] test

2010-12-22 23:05  tlaino

	* [r10798] fix more deps

2010-12-22 21:20  tlaino

	* [r10797] define deps for testing the restart file as input

2010-12-22 17:00  krack

	* [r10796] Regtest inputs for connectivity user

2010-12-22 13:27  vondele

	* [r10791] bug fix for basis none as first kind

2010-12-22 12:57  tlaino

	* [r10790] fix more deps for new regtester

2010-12-22 12:08  tlaino

	* [r10789] fix more deps for new regtester

2010-12-22 11:43  tlaino

	* [r10788] removing a file not used in EP. Fixing few more deps for
	  new regtester

2010-12-22 11:29  tlaino

	* [r10787] this is trash: increases only the amoun of bits
	  downloaded. As we have done in other cases, remove this with the
	  suggestion to keep local copies of such relevant files.

2010-12-22 10:22  tlaino

	* [r10786] fix more dep for new regtester - additional test for the
	  reset capabilities

2010-12-22 08:13  tlaino

	* [r10784] allow FARMING to have a restart file name depending on
	  the project name of
	  input driven. Added a &RESTART print_key section and a
	  RESTART_FILE_NAME keyword.
	  Moved RESTART logical flag to DO_RESTART.

2010-12-21 16:04  tlaino

	* [r10780] fix dep

2010-12-21 14:45  tlaino

	* [r10778] fix dep

2010-12-21 10:36  tlaino

	* [r10777] fix dep

2010-12-21 10:12  tlaino

	* [r10776] fix dep + a missing restart (scf_guess)

2010-12-21 09:52  tlaino

	* [r10775] fix dep

2010-12-21 08:46  tlaino

	* [r10774] fix dep

2010-12-21 07:32  tlaino

	* [r10773] fix few more dep

2010-12-20 23:54  tlaino

	* [r10770] fix bug

2010-12-20 18:28  tlaino

	* [r10769] fix few more dep

2010-12-20 18:03  tlaino

	* [r10768] fix dep

2010-12-20 17:57  tlaino

	* [r10767] complete more dep for new regtester

2010-12-20 17:36  tlaino

	* [r10766] fix dep

2010-12-20 17:20  tlaino

	* [r10765] fix dep

2010-12-20 17:09  tlaino

	* [r10764] fix dep

2010-12-20 17:00  tlaino

	* [r10763] fix instruction

2010-12-20 16:56  tlaino

	* [r10762] fix dependencies in regtests files

2010-12-20 14:57  tlaino

	* [r10761] fix dep

2010-12-20 14:29  tlaino

	* [r10760] collecting XYZ in a unique directory; making
	  dependencies between regtests more clear/clean; adding
	  instructions for new regtester; resetting some of them due to the
	  different usage of RESTART files.

2010-12-19 22:29  tlaino

	* [r10757] converting more regs to the new regtester

2010-12-17 17:38  tlaino

	* [r10751] test: testing reset functionality of the new regtester..

2010-12-17 16:58  tlaino

	* [r10750] fixing dependencies for new regtester: soon.. very
	  soon..

2010-12-14 10:28  tlaino

	* [r10727] fix dependencies for new regtester

2010-12-13 13:04  vondele

	* [r10718] numerics

2010-12-13 12:15  vondele

	* [r10717] change the mic pair list build, and optimize the subcell
	  choice

2010-12-13 11:13  vondele

	* [r10714] added a rubredoxin benchmark

2010-12-10 09:44  vondele

	* [r10702] speedup

2010-12-09 09:07  vondele

	* [r10691] use a heap

2010-12-02 08:54  krack

	* [r10661] Bug fix: correct index

2010-12-01 18:36  krack

	* [r10657] Enable Band (NEB) runs with the core-shell model

2010-12-01 10:15  tlaino

	* [r10653] RCUT is sufficient as a name - specifying possible side
	  effects

2010-12-01 09:49  vondele

	* [r10652] allow for explicitly setting ewald_r_cut

2010-12-01 09:25  vondele

	* [r10650] Fix bug for SE and EWALD for systems with molecular
	  topology

2010-11-30 11:34  hforbert

	* [r10647] Improve source code formatting (prettify by hand)
	  [lukasz]

2010-11-26 09:04  fschiff

	* [r10618] bug fix

2010-11-25 17:58  vondele

	* [r10614] fix back

2010-11-23 16:01  vondele

	* [r10594] more resets

2010-11-23 12:24  vondele

	* [r10591] refactoring mopac guess

2010-11-22 18:01  tlaino

	* [r10585] change definition of mm_radius (Toon - 0032)

2010-11-22 17:58  tlaino

	* [r10584] restore previous version (this commit still requires
	  some checks)

2010-11-22 17:46  tlaino

	* [r10583] change definition in mm_radius (Toon 0032)

2010-11-22 17:01  tlaino

	* [r10582] Add dependcy tags and change project names (setup for a
	  new regtester: to be committed soon)

2010-11-18 23:24  tlaino

	* [r10561] reset automatic regtester

2010-11-18 23:20  tlaino

	* [r10560] Rename scale_cutoff to shift_cutoff; changing few
	  variables' names (Toon - 0026/0027)

2010-11-18 22:36  tlaino

	* [r10558] NONBONDED14: The option is no longer useful. Moreover
	  cp2k would probably crash
	  when nonbonded and nonbonded14 flags would be different in an
	  input
	  file. There are no tests either that have such combination of
	  input flags. Moreover: The name in the source code and the input
	  are made consistent. It
	  was also confusing to have a nonbonded flag and a nonbonded
	  section
	  in the FORCEFIELD section.

2010-11-18 21:38  tlaino

	* [r10556] fix of the bug fix : group should be taken from the
	  right communicator, not just one randomly.
	  Cleanup of several routines.

2010-11-18 20:19  tlaino

	* [r10555] New reference energy for ei14 + prettify ( Toon -
	  0012/0013 )

2010-11-18 19:47  tlaino

	* [r10554] his is the critical patch that reroutes the onfo
	  evaluation. The
	  contribution is simply removed from fist_intra_force, and changes
	  a few
	  other things to activate the onfo evaluation on
	  fist_nonbond_force.F.
	  Many preparative patches are now effectively used. There is still
	  a lot
	  of stuff to be removed, which will be done in later patches
	  (Toon).

2010-11-18 13:45  tlaino

	* [r10549] Bond correction in Ewald summation based on NL (Toon/Teo
	  - 0006).
	  Note: The bonded correction does no longer use the exclusion
	  lists directly.
	  Therefore it can only be done if there are neighborlists, i.e.
	  when the
	  NONBONDED option in the input is set. This affects four tests
	  with the
	  'NONBONDED F' options is used, but the changes are consistent.
	  There
	  are five other tests with tiny numerical changes. The output of
	  Fist/regtest-5/N3dye_vib_bfgs.inp is rather different because the
	  convergence criteria is met at another point. The values at
	  corresponding iterations are the same.

2010-11-17 14:11  tlaino

	* [r10540] fix double counting bug in onfo generator (Toon 0002)

2010-11-17 13:01  tlaino

	* [r10539] Use print_key for MS_RESTART. The mode selective part
	  wrote restart files always to MS_RESTART.
	  This makes the tests very sensitive to the order, probably
	  unintentionally, which is problematic for a regtest script that
	  does all jobs in parallel. (Toon - 0001)

2010-11-16 10:51  marcella

	* [r10533] PDOS: it is now possible to compute more local DOS in
	  the same run

2010-11-15 17:00  krack

	* [r10526] Automatic fit of the (default) 5th- and 3rd-order
	  polynomials for BUCK4RANGES

2010-11-11 10:19  vondele

	* [r10510] more resets needed

2010-11-11 09:09  vondele

	* [r10508] bug fix to assign proper cost to bins

2010-11-08 09:42  krack

	* [r10500] Repeat the reset which was not recognized the first time
	  by the regtester

2010-11-06 17:32  krack

	* [r10495] Bug fixes for forces and stress tensor of core-shell
	  model.
	  Finally, analytical and numerical forces are in agreement.

2010-11-02 07:27  vondele

	* [r10479] reset after merge of qs refactoring branch merge

2010-11-01 11:46  jgh

	* [r10475] Regtests for basis set optimization and response basis

2010-10-28 12:15  tlaino

	* [r10456] avoiding to run 1 regtest more than once.. no changes in
	  the numerics

2010-10-28 11:57  tlaino

	* [r10455] remove duplicated regs

2010-10-27 15:03  tlaino

	* [r10446] more cleaning

2010-10-27 14:48  tlaino

	* [r10445] missed this one..

2010-10-27 10:56  vondele

	* [r10443] Broyden update (Kurt)

2010-10-26 20:02  tlaino

	* [r10438] more numerics

2010-10-26 16:05  tlaino

	* [r10437] changing name in a consistent way

2010-10-26 15:59  tlaino

	* [r10436] similar story for DKH: no code .. no input files around
	  ..

2010-10-26 15:57  tlaino

	* [r10435] removing KG input files: no rights to survive in a world
	  without KG

2010-10-26 15:49  tlaino

	* [r10434] seasonal cleaning

2010-10-26 15:37  tlaino

	* [r10433] cleaning

2010-10-26 15:33  tlaino

	* [r10431] removing input file untested

2010-10-26 15:31  tlaino

	* [r10430] readd a deleted regtest

2010-10-26 15:14  tlaino

	* [r10429] removing EXT_RESTART commented

2010-10-26 12:59  jgh

	* [r10426] Final synchronization with qs_refactoring branch.
	  New QS neighbor list code (1 general routine instead of 5 special
	  ones).
	  New QS neighbor list iterator.
	  Removed N^2 search loops and N^2 memory in neighbor list
	  construction
	  and in neighbor list 3-center iterators.
	  Refactoring of overlap integrals (1 general routine replaces 4
	  old routines).
	  Refactoring of qs_core_hamiltonian - now only contains calls to
	  operator routines.
	  Many other small refactoring steps.
	  Reset 130 regtests due to numerics - changed 3 regtests to get
	  better numerical stability.

2010-10-25 16:11  jgh

	* [r10421] Back porting the qs_refactoring branch. A series of
	  smaller changes
	  and additions.

2010-10-25 14:13  jgh

	* [r10416] Removing KG options and DKH code (options are still
	  available in Version 2.1 branch);
	  This is the first step of back porting the qs_refactoring branch.

2010-10-22 06:28  tlaino

	* [r10401] added cleanup

2010-10-22 06:25  tlaino

	* [r10400] adding cleanup

2010-10-22 05:52  tlaino

	* [r10393] dipole damping to the polarizable FF in FIST + regtests
	  (Fist+Rodolphe).
	  Next to come QM/MMpol.

2010-10-22 05:23  tlaino

	* [r10387] repulsion damping + new non-bonded pot (hard to have
	  with the genpot feature) + regtests (Toon)

2010-10-22 04:24  tlaino

	* [r10385] reset few regs : includes different results w.r.t.
	  several compilers

2010-10-14 14:14  hforbert

	* [r10340] Moved helium_update to input_cp2k_restarts, removed
	  restart-related
	  code from PINT and HELIUM, helium restart test added, pint/qs
	  test fixed.
	  [lukasz]

2010-10-13 13:48  hforbert

	* [r10329] PINT restart bug fixed and 2 tests added, He 'rotation'
	  restoring in
	  presampling added and thus reset 2 tests, some tests/Pimd
	  cleanups.
	  [lukasz]

2010-10-01 07:47  vondele

	* [r10270] facility to optimize parameters in input files

2010-09-24 11:06  vondele

	* [r10233] new algo

2010-09-21 14:20  vweber

	* [r10221] more resets form previous commit

2010-09-21 12:24  vweber

	* [r10217] fix lower limits in dbcsr_multiply (block limits), reset
	  few regtests (numerics) and reduced nbr of SCF in ZrF2-PM6.inp

2010-09-20 13:39  vondele

	* [r10215] improved broyden minimization with adaptive sigma (Kurt
	  Baarman)

2010-09-17 14:45  vweber

	* [r10209] reset regs, numerics form previous commit.

2010-09-16 15:57  vondele

	* [r10199] fix merge

2010-09-16 15:56  vondele

	* [r10198] cleanup

2010-09-15 12:51  krack

	* [r10193] Acceptable numerical noise due to recent changes

2010-09-14 13:12  marcella

	* [r10190] changed defaults

2010-09-14 13:11  marcella

	* [r10189] changed defaults

2010-09-14 08:29  urban

	* [r10188] Changes the default 2-D distribution
	  (BASIC_OPTIMIZATION=TRUE and
	  COST_MODEL=COST_MODEL BLOCK_COUNT in the
	  FORCE/EVAL/DFT/QS/DISTRIBUTION
	  section).
	  Free speedups for everyone!

2010-09-13 22:24  marcella

	* [r10186] changed defaults

2010-09-13 22:11  marcella

	* [r10185] change default for direct mixing in XAS

2010-09-07 11:32  krack

	* [r10166] * Enable geometry optimisation for core-shell model
	  * 3 new regtests added to check the forces calculated with the
	  core-shell model
	  * Printing of FIST forces updated

2010-09-06 13:28  krack

	* [r10163] * Bug fix for forces and stress tensor of the core-shell
	  model
	  * Forces were wrong since April 2010
	  * Reset of 46 regtests

2010-09-03 12:45  krack

	* [r10155] * Two single-precision constants introducing a numerical
	  noise of 1.0E-6 replaced
	  * Reset of 204 regtests due to numerical noise
	  * Please, check new code (especially basic functions) always for
	  a missing "_dp" and use the constants from the module
	  mathconstants preferibly to avoid such annoying incidents

2010-08-30 14:13  krack

	* [r10138] Same output for numerical and analytical stress tensor.
	  Enable direct regtest of differences between numerical and
	  analytical stress tensor.

2010-08-27 16:59  jgh

	* [r10130] New default EPS_EIGENVALUE (10^-12) in atom calculation,
	  reset 90+ regtests

2010-08-27 15:57  jgh

	* [r10129] New definition of vdW radius (now in line with manual),
	  bug fix for E9 LRC,
	  13 regtests reset

2010-08-26 14:21  krack

	* [r10125] Missing _dp added. 4 regtest reset due to numerical
	  noise

2010-08-12 09:17  vweber

	* [r10077] added clustering hydrogen on heavier atoms, fixed
	  problems while clustering 0d, 1d and 2d periodic systems and
	  added regs

2010-08-11 17:13  tkuehne

	* [r10075] DFTB Stress Tensor (4 regtests are reseatted) + minor
	  typos

2010-08-06 14:38  urban

	* [r10048] Uses the basic 2-D distribution generator when
	  clustering is used.

2010-08-06 12:52  urban

	* [r10045] An O(Nlog(N)) 2-D distribution generator
	  (BASIC_OPTIMIZATION in the
	  DFT%QS%DISTRIBUTION section).

2010-08-06 09:31  vweber

	* [r10041] clustering

2010-07-30 10:55  jgh

	* [r10027] Bug fix DFTB dispersion energy, excludes now self term.
	  Mostly constant shift
	  of energy, 12 regtests reset.

2010-07-27 08:58  urban

	* [r10012] Extra regtest resets due to previous commit.

2010-07-27 07:56  urban

	* [r10011] Shifts the counting of DBCSR image matrices. Resets
	  changed regtests.

2010-07-23 14:29  vondele

	* [r10000] fix a bug that causes jumps in the potential, affecting
	  runs with cell_ref and changing cells.

2010-07-21 11:31  vweber

	* [r9997] added more details.

2010-07-21 11:08  vweber

	* [r9996] added benchmarks for linear scaling ot.

2010-07-20 08:33  jgh

	* [r9990] DFT-D3: more control over reference coordination numbers,
	  change of keyword for atoms and new keyword for kinds
	  (ATOM_COORDINATION_NUMBERS,KIND_COORDINATION_NUMBERS),
	  1 new regtest.

2010-07-19 13:38  marcella

	* [r9988] pint restart

2010-07-19 13:37  marcella

	* [r9987] gle thermostat

2010-07-19 13:36  marcella

	* [r9986] regtest gle

2010-07-15 12:53  mmcgrath

	* [r9980] removing from MC regtests...should always use QS or KG

2010-07-15 12:53  mmcgrath

	* [r9979] removing this from MC regtests...should always use QS or
	  KG version

2010-07-15 12:47  mmcgrath

	* [r9978] making MC input files use the basis sets and potentials
	  in other directories

2010-07-14 15:21  hforbert

	* [r9976] Reseting regtest due to changed default helium sampling
	  scheme + io bugfix

2010-07-13 10:58  jgh

	* [r9971] New regtests for DFT-D3

2010-07-13 10:35  jgh

	* [r9969] Update of DFT-D3 code: tapering function and long range
	  correction,
	  new option to have constant c9 values for E9 energy, new debug
	  option

2010-07-12 08:50  krack

	* [r9964] Add regtests for population anaylses

2010-07-02 10:02  vondele

	* [r9937] Added Broyden minimizer with OT (Kurt Baarman)

2010-06-25 13:59  mguidon

	* [r9929] Bug fix uninitialized variable

2010-06-16 21:13  tlaino

	* [r9907] reset due to numerics for few more regtests (NAG/g95/xlf)

2010-06-07 08:37  mguidon

	* [r9876] Auxiliary basis sets for ADMM.

2010-06-04 13:29  jgh

	* [r9872] DFT-D3: IMPORTANT BUG FIX: sign of forces was
	  wrong!DFT-D3: IMPORTANT BUG FIX: sign of forces was wrong!DFT-D3:
	  IMPORTANT BUG FIX: sign of forces was wrong!

2010-06-04 13:02  mguidon

	* [r9871] HFX stress regtests

2010-05-29 13:07  vondele

	* [r9852] another try to get the right test

2010-05-29 11:51  vondele

	* [r9851] fix test type

2010-05-28 14:30  jgh

	* [r9849] fix input error

2010-05-28 13:19  jgh

	* [r9848] Change test fields

2010-05-28 10:18  krack

	* [r9847] * Standard atomic weights updated to IUPAC 2007
	  (reference given in module periodic_table)
	  * Old weights are still available using the compile flag
	  -D__USE_LEGACY_WEIGHTS (source of these weights is not specified)
	  * Ground state electronic configuration of Ce and Tc corrected
	  * Unused component mass removed from ptable (weight of most
	  abundant isotope)
	  * Elements up to 118 added
	  * Reset of more than 300 regtests

2010-05-26 11:14  jgh

	* [r9845] Implementation of DFT-D3 (Grimme et al, JCP 132 154104
	  (2010)).
	  C6, C8, C9 terms, analytic gradients, PBC and stress tensor.
	  12 new regtests, 4 old regtests reset.
	  DFT-D3 parameter file dftd3.dat in ../tests/QS
	  WARNING: new keywords DFTD2 (old GRIMME) and DFTD3, DFTD3 is
	  default.
	  WARNING: old inputs will no longer work or use different
	  defaults.
	  WARNING: bug fix for interaction radius (was effectively only
	  half of the
	  promised radius), the default value has been changed.
	  WARNING: new keyword REFERENCE_FUNCTIONAL is used to easily
	  access the
	  functional dependent parameters, no more defaults available.

2010-05-25 17:57  tlaino

	* [r9842] bug fix (Juerg). reset 5 tests.

2010-05-09 17:40  tlaino

	* [r9820] bug fixes for MULTIPOLE EWALDS for GAUSSIAN charges +
	  cleaning (Toon). Reset few tests due to numerics (10^-14)

2010-05-07 16:59  tlaino

	* [r9817] Add the possibility to generate exclusion lists not based
	  on the topology information rather on
	  an automatic way (Toon+Louis). Added regtests. Bug Fix (Teo)

2010-05-05 11:24  marcella

	* [r9813] XAS + density mixing

2010-05-05 11:23  marcella

	* [r9812] normalization of the reaction path CV

2010-04-29 14:35  ibethune

	* [r9802] Reset for numerics after OpenMP changes

2010-04-28 10:43  vondele

	* [r9799] maybe stabilize tests somewhat

2010-04-20 22:00  tlaino

	* [r9779] bug fixes for exclusion lists + new bunch of regtests
	  (Toon)

2010-04-09 15:17  vondele

	* [r9757] and a reorder to keep expensive dirs on top

2010-04-09 11:04  tlaino

	* [r9754] splitting regtests for better loading..

2010-04-09 09:13  tlaino

	* [r9753] short range part of electrostatic handled analytically
	  (i.e. removed from the spline): this, unfortunately, is causing a
	  slight overhead in the evaluation of the pair potential, but it
	  was necessary to handle different exclusion lists for
	  electrostatic and van der waals : this option was preferred to
	  the one of having two separate NL. Reser most of FIST regtests
	  (error for energy evaluation less than 1.0E-5%.. maybe larger in
	  some cases due to propagation). (Toon and Teo).

2010-04-08 19:18  tlaino

	* [r9750] numerics

2010-04-07 09:19  vondele

	* [r9744] fix a failure in scalapack, by giving a different initial
	  state.

2010-04-07 08:41  vondele

	* [r9743] numerics

2010-04-06 19:54  vondele

	* [r9741] more parallel version of cp_fm_init_random. Resets all
	  tests that rely on this (e.g. OT for initial guess)

2010-04-06 13:27  mguidon

	* [r9738] Change regression target

2010-04-06 13:19  mguidon

	* [r9736] Change regression target

2010-04-06 08:06  marcella

	* [r9734] no added mos with OT

2010-04-03 08:51  vondele

	* [r9730] fix a bug with farming and TC

2010-04-03 06:09  marcella

	* [r9729] changes of XAS code and numerics

2010-04-02 11:50  vondele

	* [r9726] all for using an OUTPUT_FILE_NAME when farming

2010-03-30 14:31  vweber

	* [r9721] reset eps_matrix_filter to 0 as default.

2010-03-29 10:15  vweber

	* [r9718] possibility to do some operations localy for replicated
	  matrices. reset 3 regs from previous commit.

2010-03-25 16:46  vweber

	* [r9712] turn on matrix thresholding for S and H.

2010-03-24 16:20  vondele

	* [r9693] add a regtest for finer xc grids

2010-03-24 11:52  urban

	* [r9685] A few more numerics resets.

2010-03-23 16:29  urban

	* [r9680] Numerics (previous bugfix potentially changed estimate
	  when dense
	  multiplication should be used).

2010-03-21 20:29  tlaino

	* [r9666] clean-up (Toon)

2010-03-20 04:09  tlaino

	* [r9662] FIST: Guassian charges, dipoles, quadrupoles + regtests
	  (Toon)

2010-03-14 08:54  marcella

	* [r9642] well tempered metadynamics [Caravati]

2010-03-14 08:35  marcella

	* [r9641] reset DISTANCE_POINT_PLANE tests

2010-03-14 08:34  marcella

	* [r9640] reset meta walks tests

2010-03-13 23:27  marcella

	* [r9638] well tempered metadynamics [Sebastiano Caravati]

2010-03-10 12:51  vondele

	* [r9628] cleanup of eigensolver libtest

2010-03-09 08:48  urban

	* [r9625] Regtest resets with previous bugfix.

2010-03-08 18:56  tlaino

	* [r9622] split ELP potential type into a KG and FIST. The KG
	  potential must be therefore
	  defined as KG and not anymore as ELP (Toon).

2010-03-08 15:07  tlaino

	* [r9620] numerics

2010-03-08 14:40  urban

	* [r9619] A few missed regtest resets.

2010-03-08 11:26  urban

	* [r9613] * More efficient matrix multiplication with transposed
	  matrices (avoids
	  one alltoall, avoids in-memory block transposes); includes
	  regtest resets.
	  * Makes matrices dense by rows or columns (or both, as before)
	  when
	  product matrix can not be made dense.
	  * More specific specification of matrix type (symmetry is
	  decoupled from
	  the transformation of the mirrored block).
	  * Fixes conversion between canonical <-> triangular storage of
	  symmetric
	  index.
	  * Adds "implication" logical assertion.

2010-03-03 13:53  jgh

	* [r9605] Reset

2010-03-03 13:31  urban

	* [r9604] Regtest due to numerics changes with transposed blocks.

2010-03-02 17:33  tlaino

	* [r9599] bug fix

2010-03-02 11:04  tlaino

	* [r9593] new regtests for POL in FIST (Toon) + reorganization of
	  the existing regtests POL in a new directory..

2010-03-02 10:32  tlaino

	* [r9592] conjugate gradients for POL_SCF in FIST (Toon): next
	  patch will add regtests + reorganization of present ones.. reset
	  due to numerics (10^-9)

2010-03-01 19:01  tlaino

	* [r9589] bug fix + regtests (Toon)

2010-02-26 16:15  jgh

	* [r9583] Bufix LSD GGA in atom code, reset regtests

2010-02-25 10:12  fschiff

	* [r9578] test for wfn_mix in the beginning of EMD

2010-02-25 09:57  vweber

	* [r9576] added filteringfor ot irac + 1 regtest

2010-02-23 11:31  vweber

	* [r9573] more reseting from mo_coeff fm -> dbcsr commit.

2010-02-23 09:21  vweber

	* [r9571] use the mos in the dbcsr format for ot

2010-02-19 14:43  tlaino

	* [r9562] new two colvars: XYZ_DIAG and XYZ_OUTERDIAG + 2 regtests.

2010-02-19 09:36  marcella

	* [r9558] update GAPW with gspace mixing: Broyden mixing

2010-02-18 09:26  vweber

	* [r9552] more resetings

2010-02-17 18:48  vweber

	* [r9550] convert mo_derivs to dbcsr

2010-02-17 14:56  krack

	* [r9548] Syncronize with pseudopotential database

2010-02-17 11:51  mguidon

	* [r9544] reset blocked regtest

2010-02-16 14:08  mguidon

	* [r9539] New ADMM regtests

2010-02-13 16:25  marcella

	* [r9530] coordinates file

2010-02-13 13:46  marcella

	* [r9529] First step for GAPW with gspace mixing: kerker_mixing

2010-02-12 16:10  vweber

	* [r9527] initating the divorce between libdbcsr and cp_error.
	  removed optional error arguments between cp2k and libdbcsr.
	  added error handling for libdbcsr.

2010-02-12 11:48  fschiff

	* [r9526] new tests for marking molecular states

2010-02-11 21:14  tlaino

	* [r9522] numerics sopt

2010-02-10 12:00  mguidon

	* [r9514] Regression tests for ADMM

2010-02-09 16:54  jgh

	* [r9512] New regtests for unrestricted atomic calculations

2010-02-09 14:22  jgh

	* [r9507] Reset some more regtests (numerics)

2010-02-09 11:43  jgh

	* [r9506] atomic code: unrestricted KS und HF methods
	  atomic code: pseudopotential optimization with LSD reference
	  states

2010-02-04 20:13  marcella

	* [r9495] reset

2010-02-04 20:06  marcella

	* [r9494] second try to commit this file

2010-02-04 20:05  marcella

	* [r9493] second try to commit this files

2010-02-04 17:53  mguidon

	* [r9492] Change input keywords

2010-02-04 16:18  marcella

	* [r9490] restart file for localization

2010-02-04 13:24  krack

	* [r9489] format change

2010-02-03 16:18  vweber

	* [r9483] more resets from fm->dbcsr commit

2010-02-03 11:42  vweber

	* [r9480] fm->dbcsr (1st step), reset few regs.

2010-02-02 12:58  fschiff

	* [r9473] changed defaults

2010-01-25 17:27  marcella

	* [r9446] reaction path colvar using positions of selected atoms as
	  parameters

2010-01-25 17:24  marcella

	* [r9445] new regtests for reaction path colvar

2010-01-21 10:28  fschiff

	* [r9432] regtests for wfn_mix with molecular Lumos

2010-01-21 10:09  fschiff

	* [r9431] numerics

2010-01-20 13:14  marcella

	* [r9425] new colvar : distance from the reaction path

2010-01-19 09:20  tlaino

	* [r9419] allowing the possibility to combine hills from
	  one-dimensional mtd or to do
	  bias-exchange mtd (Toon). Reset few..

2010-01-19 09:08  fschiff

	* [r9417] now MO are eigenstates before localization

2010-01-19 08:49  tlaino

	* [r9415] adding wall energy to the total energy (Toon)

2010-01-19 00:29  tlaino

	* [r9410] added an ignore missing critical parameters for FIST
	  (Toon)+regtest

2010-01-18 15:52  tlaino

	* [r9409] computing the hills_env energy and adding to the total
	  energy. Removing unused
	  columns in COLVAR file for non-lagrangian MTD. Added at the end
	  of the line the
	  hills energy (Toon). Resetting all MTD regtests.

2010-01-07 18:09  tlaino

	* [r9390] FUES potential (Toon)

2010-01-05 09:34  jgh

	* [r9384] New cif file example

2010-01-05 09:34  jgh

	* [r9383] Add new Cif file example

2010-01-03 23:31  marcella

	* [r9371] numerics

2010-01-03 23:29  marcella

	* [r9370] rmsd regtest

2010-01-03 22:46  marcella

	* [r9369] rmsd colvar

2010-01-03 22:46  marcella

	* [r9368] rmsd colvar

2009-12-18 17:25  tlaino

	* [r9350] fine tuning of exclusion lists through two list sections
	  + 7 new regtests.

2009-12-18 13:22  mguidon

	* [r9347] New regtests fort PBE0_TC and PBE0_TC_LRC

2009-12-18 13:21  mguidon

	* [r9346] New regtests for wavefunction fitting

2009-12-18 13:20  mguidon

	* [r9345] Replace hacked regtests

2009-12-14 17:18  hforbert

	* [r9331] Committing changes to PINT mostly regarding experimental
	  code

2009-12-11 22:01  marcella

	* [r9323] removed globev from scf_env_do_scf

2009-12-11 07:33  urban

	* [r9318] Different machines, different results (a few more
	  differences due to
	  numerics).

2009-12-10 14:47  urban

	* [r9315] Better handling of product matrices:
	  * Dropped when unneeded (beta=0 and columns match right
	  matrix) thereby avoiding uneeded data copies and additions
	  * Product symmetry enforced
	  More accurate bounds checking when copying data block-by-block.

2009-12-09 16:07  vweber

	* [r9313] new general distribution, fixed few problems in sparse
	  linear algebra.

2009-12-09 00:30  tlaino

	* [r9310] removing AUNITS and moving NADD -> NDIM (which is now the
	  real dimension of the GLE matrix)

2009-12-05 04:28  tlaino

	* [r9300] more to reset: reset as well the autoregtest ones

2009-12-04 23:22  tlaino

	* [r9298] more tests to reset

2009-12-04 17:12  vweber

	* [r9297] anoterh reset from turnin on the _fm_fm_t routine

2009-12-04 16:40  vweber

	* [r9296] turned on the dbcsr_multiply_fm_fm_t routine, reset regs
	  mostly small, larger for
	  regtest-nonortho/graphite*.inp and
	  regtest-ot/He2_ddapc_constraint-3.inp (the difference new/old
	  gets negligible for tighter SCF convergence).

2009-12-03 10:54  marcella

	* [r9288] Rh szvp q9 basis

2009-12-03 07:13  tlaino

	* [r9287] generic (functional form) external electrostatic field
	  (static) for DFT + regtests.

2009-12-02 11:52  marcella

	* [r9272] distributed jacobi rotation for the minimization of the
	  spread functional, added input-option to give an energy
	  range where to select the states to be localized

2009-12-01 14:44  tlaino

	* [r9261] cleaning regtests : put files in the right place

2009-11-29 19:37  tlaino

	* [r9250] wildcard for nonbonded interactions in FIST + regtest

2009-11-27 15:05  tlaino

	* [r9247] bug fix + 1 reset

2009-11-27 13:39  tlaino

	* [r9242] bug fix for core/shell when not all atoms are defined as
	  shell (and a topology structure is present)

2009-11-27 11:52  tlaino

	* [r9240] cleaning regtests

2009-11-27 11:41  tlaino

	* [r9239] there was an error in the input file(related to
	  core/shell). fixed.

2009-11-27 10:41  tlaino

	* [r9237] added regtest

2009-11-27 10:40  tlaino

	* [r9236] expanding the possibility of the exclusion lists for vdw
	  and ei + regtest. (useful for forcefield
	  which require 1-2 NB interactions and have also bend terms:
	  suggested from Sergey)

2009-11-27 09:09  vweber

	* [r9235] allocation of density matrices from nbl. added a reg

2009-11-26 17:38  jgh

	* [r9231] Atomic initial guess: bug fix for pseudos with complete
	  core shells;
	  reset 3 regtests

2009-11-25 13:24  vweber

	* [r9224] bugfix from -GAPW rewrite- (rebuild density coeff).

2009-11-25 12:36  marcella

	* [r9222] update gle thermostat (Ceriotti),
	  shell-model bug fix
	  fix in keyword description

2009-11-25 12:27  vondele

	* [r9221] add Ahlrichs-def2-QZVP

2009-11-23 14:22  tlaino

	* [r9215] out of plane bends + regtests (Louis)

2009-11-11 10:34  vweber

	* [r9185] tidy

2009-11-10 00:00  tlaino

	* [r9181] clean regs

2009-11-08 12:19  marcella

	* [r9175] if smearing is used, localization and wannier centers are
	  restricted to the subset of MOs with integer occupation

2009-11-06 13:34  urban

	* [r9168] Retain target matrix sparsity on matrix copy. Retains
	  sparsity in the
	  wavefunction extrapolation. Adds several relevant regtests.

2009-11-06 09:48  krack

	* [r9167] Simplification and 20x speedup for Lowdin (2 regtest
	  reset)

2009-11-05 09:21  vweber

	* [r9159] get rid of dbcsr_allocate_matrix,
	  dbcsr_replicate_matrix_struct and sparsity_id checks.
	  set eps to 1e-6 for linear response calculations (reset few
	  regs).

2009-11-04 16:21  mguidon

	* [r9155] Regtests for wfn fitting

2009-11-04 16:20  mguidon

	* [r9154] Regtests for wfn-fitting

2009-11-04 08:04  krack

	* [r9150] * Initial occupation with Lowdin enabled
	  * Method mulliken_block_diag removed
	  * Various bug fixes
	  * 4 regtests added for method Lowdin

2009-11-03 12:46  marcella

	* [r9145] changed defaults in mixing

2009-11-03 11:17  marcella

	* [r9144] some changes in the defaults for mixing

2009-10-31 13:04  jgh

	* [r9134] Bug fix for numeric exchange, 2 regtests reset

2009-10-30 10:08  vweber

	* [r9130] removed unnecessary copies + reset a reg.

2009-10-29 16:27  vweber

	* [r9126] reset few regs.

2009-10-29 15:29  vweber

	* [r9124] substitution sm -> dbcsr (9th step)

2009-10-29 10:10  urban

	* [r9122] Resets regtests due to numerics changes with previous two
	  commits.

2009-10-28 15:18  krack

	* [r9118] Allow for special initial orbital occupations with DFT+U

2009-10-28 12:50  tlaino

	* [r9117] more reset

2009-10-28 11:54  tlaino

	* [r9116] bug fix for DOF (single atoms, linear molecules): reset
	  regtests

2009-10-27 14:29  vweber

	* [r9111] more regs

2009-10-27 12:39  vweber

	* [r9109] reset few regs

2009-10-27 10:30  vweber

	* [r9108] substitution sm -> dbcsr (8th step), reset regs, fix out
	  of mems

2009-10-25 11:12  marcella

	* [r9101] reset

2009-10-25 11:09  marcella

	* [r9100] reset numerics

2009-10-25 11:08  marcella

	* [r9099] reset numerics

2009-10-25 06:40  marcella

	* [r9098] fixed path

2009-10-24 17:06  marcella

	* [r9096] getting rid of full gapw

2009-10-24 16:59  marcella

	* [r9095] getting rid of full gapw

2009-10-23 23:28  tlaino

	* [r9093] completing the implementation of IMPROPERS (possibility
	  to define them in the input file with a proper section); added
	  relevant comments and regtests (Louis).

2009-10-22 12:08  tlaino

	* [r9089] Added ANGVEL_TOL to remove angular velocities during MD +
	  regtest

2009-10-20 17:37  vondele

	* [r9079] added missing input

2009-10-20 15:16  vondele

	* [r9078] cossin: Fixes a that might trigger for the berry phase
	  dipole

2009-10-20 09:35  krack

	* [r9076] Release modulo 2 constraint for the redistribution of the
	  electrons as requested
	  for in the initial atomic guess in the case of spin polarised
	  calculations. The
	  affected regtest inputs are adapted to give the same numbers. ie.
	  the unphysical
	  initial occupations still occur, but the final scaling step
	  ensures a proper
	  electron count anyway.

2009-10-20 07:59  vweber

	* [r9075] added tidy

2009-10-19 13:15  krack

	* [r9073] Add optional printout for DFT+U method Mulliken_charges

2009-10-19 11:57  krack

	* [r9072] Enhance printout for DFT+U and avoid printout
	  duplications. Reduce default
	  printout -> QS_SCF 0

2009-10-19 10:23  vweber

	* [r9070] removed a unstable reg.

2009-10-17 19:11  tlaino

	* [r9065] Allowing MOL_SET with AMBER topology

2009-10-16 16:34  tlaino

	* [r9061] refactoring and bug fixes (assignment element for
	  different topology formats: now the behavior is the same
	  independently of the input format)

2009-10-16 15:16  krack

	* [r9060] Allow to monitor the relevant occupation numbers in DFT+U
	  runs

2009-10-16 12:36  jgh

	* [r9059] New regtest for geminal optimization

2009-10-15 09:52  vweber

	* [r9055] increase cutoff for NO_tddfpt-s-2.inp

2009-10-14 08:07  vweber

	* [r9053] reset few regs and tighter scf convergence for tddft regs

2009-10-13 14:25  tlaino

	* [r9049] 1 more to reset

2009-10-13 12:57  tlaino

	* [r9048] bug fix when computing degrees of freedom for linear
	  molecules (2 atoms or more): additional corrections to DOFs maybe
	  required in the future. Reset quite few regs. Bug reported by
	  Marcel.

2009-10-13 10:49  vweber

	* [r9046] reset few regs (g95.sopt)

2009-10-13 10:09  tlaino

	* [r9045] fix test type

2009-10-13 09:25  vweber

	* [r9044] substitution sm -> dbcsr (7th step)

2009-10-12 15:27  tlaino

	* [r9038] extra kind of BEND term : it is a mixture of the bend
	  term (sixth order series) and stretch-bend interaction, both from
	  the MM3 force field of Allinger (Louis)

2009-10-12 13:10  vondele

	* [r9036] more resets for preconditioner

2009-10-12 12:07  vondele

	* [r9034] modify preconditioners that should not directly rely on
	  the energy level of the homo. While energy differences are
	  meaningful (energy_gap), absolute values are not. This affects 43
	  regtests. Preconditioner construction now does not need to
	  compute subspace eigenvalues as a result, which speeds up
	  preconditioner generation.

2009-09-30 06:54  vondele

	* [r9007] numerics fallout from the new atomic guess

2009-09-29 10:13  tlaino

	* [r9003] removing outfiles and old (4-6 years old) generated
	  output, restart files, analysis files.

2009-09-29 10:07  tlaino

	* [r9002] removing 7 years old files!

2009-09-29 10:03  tlaino

	* [r9001] keeping a minimum number of BASIS_SET and POTENTIAL
	  files. clean.

2009-09-29 08:43  tlaino

	* [r9000] removing more duplications of files

2009-09-29 07:53  tlaino

	* [r8999] resetting more numerics and avoid duplications of files

2009-09-29 07:31  tlaino

	* [r8998] use BASIS_MOLOPT and GTH_POTENTIALS of the /test/QS
	  directory: decrease the amount of bytes to download.

2009-09-28 21:48  marcella

	* [r8994] Langevin equation ith colored noise for constant
	  temperature MD

2009-09-28 21:48  marcella

	* [r8993] Langevin equation with colored noise for constant
	  temperature MD

2009-09-28 15:42  marcella

	* [r8992] smearing and mixing with LSD

2009-09-25 15:10  marcella

	* [r8986] added test for the ATOMIC guess with redistribution of
	  electrons

2009-09-25 15:09  marcella

	* [r8985] tests for the ATOMIC guess with redistribution of
	  electrons

2009-09-25 09:43  marcella

	* [r8983] slight change in atomic guess

2009-09-25 09:41  marcella

	* [r8982] change in atomic guess

2009-09-25 09:40  marcella

	* [r8981] change in atomic guess

2009-09-25 09:38  marcella

	* [r8980] slight change in atomic guess

2009-09-25 09:35  marcella

	* [r8979] slight change in initial guess ATOMIC

2009-09-25 09:34  marcella

	* [r8978] slight change in atomic guess

2009-09-25 08:37  marcella

	* [r8976] slight change in atomic initial guess

2009-09-25 08:35  marcella

	* [r8975] slight change in the initial guess atomic

2009-09-18 12:49  mguidon

	* [r8960] Bug fix screening forces

2009-09-17 08:16  ibethune

	* [r8955] Bugfix: FFTW3 now generates plans with SSE (if available)
	  by default as originally intended. Reset several regtests.

2009-09-16 15:45  tlaino

	* [r8950] adaptive hills in metadynamics (Rachel)

2009-09-16 08:36  vweber

	* [r8949] tidy

2009-09-08 00:07  tlaino

	* [r8915] bug fix for multiple_unit_cell + 1 regtest

2009-09-04 08:11  mguidon

	* [r8902] New thresholds

2009-09-03 10:31  fschiff

	* [r8899] bug fix initial step

2009-09-01 13:08  vweber

	* [r8892] substitution sm -> dbcsr (6th step). reset few regs
	  (<1e-10).

2009-08-31 13:07  mguidon

	* [r8885] Regtests for Ehrenfest MD

2009-08-28 12:31  vweber

	* [r8883] pretty and reset 2 regs (<1e-12)

2009-08-28 12:02  vweber

	* [r8882] substitution sm -> dbcsr (5th step). fix few bugs. reset
	  few regs.

2009-08-26 11:06  mguidon

	* [r8871] Restore derivatives screening

2009-08-26 10:50  mguidon

	* [r8869] Restore screening on forces

2009-08-26 10:50  mguidon

	* [r8868] Restore screening for forces

2009-08-24 11:37  fschiff

	* [r8859] bug fix in LDA forces

2009-08-21 13:12  mguidon

	* [r8853] Numerics

2009-08-11 13:15  mguidon

	* [r8809] New HFX code

2009-08-07 15:16  marcella

	* [r8789] fixing and cleaning shell model

2009-08-07 12:15  marcella

	* [r8782] put in by error

2009-08-07 12:06  marcella

	* [r8781] tiny modification of definition for HOMO when smearing is
	  active

2009-08-07 12:05  marcella

	* [r8780] improved Lanczos and very tiny modification of definition
	  for HOMO when Smearing is active

2009-08-07 12:04  marcella

	* [r8779] changed default for MAX_ITER

2009-08-06 22:31  marcella

	* [r8775] some inp files to test gle, they are not yet regtests
	  (too long)

2009-08-06 10:02  vweber

	* [r8773] added a sparse initial guess for ot + reg.

2009-08-06 07:53  vweber

	* [r8772] increasing cutoff to avoid crash wirh nag compiler.

2009-08-04 14:40  vweber

	* [r8758] increase cutoff to avoid crashes.

2009-07-28 13:33  jgh

	* [r8754] New regtest for geminal/ri

2009-07-24 10:10  fschiff

	* [r8740] difference due to extrapolation

2009-07-21 09:06  vondele

	* [r8727] wfn_mix lsd version

2009-07-21 07:36  vondele

	* [r8726] wfn_mix for generating restart files in an excited state

2009-07-17 08:33  vweber

	* [r8722] mixed precision technics for building / applying
	  preconditioner. provide dp accuracy.
	  fixed an overflow in distribution_optimize. added regs

2009-07-14 11:28  vweber

	* [r8721] fix bug introduiced by commit 2009-05-07 20:33
	  src/task_list_methods.F.
	  added a reg.

2009-07-09 07:16  jgh

	* [r8718] Read in Cholesky factors instead of exponent matrix,
	  ensures positive definitness

2009-07-07 09:09  jgh

	* [r8709] Input for Geminal basis sets; 1 new regtest

2009-07-03 11:43  jgh

	* [r8705] Add ERI test

2009-07-01 22:58  tlaino

	* [r8700] more numerics

2009-07-01 17:55  mguidon

	* [r8696] New storage format for density/fock matrices

2009-06-29 13:12  fschiff

	* [r8682] regtest for ARNOLDI

2009-06-26 14:53  marcella

	* [r8679] change name of key

2009-06-25 17:14  tlaino

	* [r8672] bug fix HFX when using QMMM. Added 1 regtest.

2009-06-22 16:21  tlaino

	* [r8660] maintenance

2009-06-22 16:19  tlaino

	* [r8659] maintainance

2009-06-19 09:08  marcella

	* [r8649] regtests for block krylov and otdiag

2009-06-18 23:57  tlaino

	* [r8645] fix for exclude 1-4 + regtests.

2009-06-18 18:46  tlaino

	* [r8644] Allow multiple_unit_cell also for connectivity. Added 1
	  regtest based on
	  AMBER.

2009-06-18 17:40  tlaino

	* [r8643] numerics somebody forgot to reset..

2009-06-16 10:58  vondele

	* [r8634] added cp_fm_gemm

2009-06-15 15:54  marcella

	* [r8633] rhodium q9

2009-06-15 15:11  vondele

	* [r8631] Ir, Hf, Cs, Rh (q9)

2009-06-12 11:24  jgh

	* [r8628] Increase numerical stability of Whittaker function.
	  Avoids problems
	  with GAPW calculations with basis sets with very large exponents.
	  Some regtests reset for numerics.

2009-06-11 11:16  jgh

	* [r8619] GAPW memory distribution (atomic integrals); regtests
	  reset for numerics; 1 new regtest

2009-06-10 14:33  fschiff

	* [r8617] changed after bug fix

2009-06-09 08:26  vondele

	* [r8607] added Nb, Os, Hg

2009-06-08 21:02  tlaino

	* [r8606] additional bug fix for localization WANNIER CENTERS for
	  non-orthorombic cells (fix
	  bug in qs_loc_utils, restore original qs_loc_methods). These
	  fixes resolve all
	  known issues connected with the localization of wannier centers
	  in PBC with non-orthorombic
	  cells.

2009-06-08 09:15  tlaino

	* [r8604] CENTER_COORDINATES becomes a section with the possibility
	  to specify the
	  centering point. Default is kept like before: cell/2.

2009-06-08 07:10  jgh

	* [r8603] Reduce memory usage of GAPW; Some EPR regtests reset

2009-06-06 14:37  jgh

	* [r8597] GAPW bug fix for atoms with number of projectors < local
	  basis set; 1 regtest added

2009-06-05 22:42  cjmundy

	* [r8594] NEW regtest for SCP-NDDO ice-scp-ewald*.inp

2009-06-05 22:38  cjmundy

	* [r8593] New regtests for periodic SCP-NDDO

2009-06-05 10:13  jgh

	* [r8587] bug fix for self-interaction of DFTB dispersion energy; 2
	  regtests reset

2009-06-05 05:03  vondele

	* [r8584] HFX benchmark

2009-06-04 18:03  tlaino

	* [r8583] bug fix for self-interaction between periodic images for
	  DDAPC model.

2009-06-04 16:16  jgh

	* [r8581] Bug fix for Grimme dispersion correction (see previous
	  commit for
	  nonbonded forcefields); two new regtests added

2009-06-04 14:11  tlaino

	* [r8580] severe bug fix: fix self-interaction between atomic
	  periodic images. This bug
	  affects all FIST (all potentials included manybody (EAM only))
	  runs where the
	  cutoff interaction radius is larger than cell/2. Reset 70 + 2
	  additional new ones.

2009-06-03 12:53  tlaino

	* [r8578] building FIST neighbor lists according the largest cutoff
	  between the FF and
	  the SR Ewald part (this allows to have always teh accuracy
	  requested for the
	  SR Ewald term [see &EWALD%EWALD_ACCURACY] ). Reset few regtests
	  and modify
	  others is order to avoid reset..

2009-06-02 14:35  vweber

	* [r8575] removed the build of the shifted kinetic matrix within
	  the sainv routine.
	  fixed parallel bugs with the full sainv. reset 2 regs.

2009-06-02 11:09  vweber

	* [r8573] (Urban Borstnik/Valery Weber) Adds framework for the
	  Stable Approximate
	  Inverse preconditioner, selectable with
	  PRECONDITIONER SPARSE_STABLE_APPROXIMATE_INVERSE
	  in the DFT/SCF/OT section, but with no regtest yet.
	  
	  (Urban Borstnik) Fixes known bugs and adds other changes; in
	  midst of
	  changing use of distribution and image distributions; adds a
	  BCSR_CODE
	  testing option to the DFT/QS input section.
	  
	  Added two regs, more coming.

2009-06-01 16:51  tlaino

	* [r8572] more on stress tensor for LR-SE

2009-06-01 10:06  tlaino

	* [r8569] towards stress tensor for periodic SE (not yet working).
	  Some refactorings and
	  fixes.

2009-05-29 23:15  tlaino

	* [r8568] severe bug fix: stress tensor n CELL_OPT and NPT_F not
	  symmetric. Bug affects cell optimizations and NPT_F with QS only.
	  reset 1 regtest.

2009-05-29 18:07  tlaino

	* [r8565] bug fix stress tensor for multipoles. bug fix for the
	  evaluation of the numerical stress tensor (we compute it now
	  directly fully symmetric). added a control key do_stress in few
	  SE routines. added regtests for stress tensor multipoles. Added a
	  check in the debug routine.

2009-05-29 10:09  tlaino

	* [r8563] added ITER_INFO

2009-05-28 22:16  tlaino

	* [r8559] major rewriting of the driver for numerical stress tensor
	  (now all force_eval provide
	  the numerical stress tensor and not just QS!). Rewriting of the
	  cp2k debug routine, with
	  an additional DEBUG_STRESS_TENSOR flag. Reorganization between
	  modules and cosmetics.

2009-05-26 14:36  vondele

	* [r8554] add valence of the pseudo to the basis set name

2009-05-26 13:14  krack

	* [r8552] Syncronize g- and r-space density after g-space mixing.
	  Faster convergence is obtained now, especially for Broyden
	  mixing.

2009-05-25 09:12  vweber

	* [r8550] increasing cutoff to avoid the crash.

2009-05-25 05:19  marcella

	* [r8549] extrapolation with smearing uses Lowdin orthogonalization

2009-05-24 21:22  marcella

	* [r8546] new colvar: gyration radius

2009-05-24 19:54  marcella

	* [r8545] mixing cleaning

2009-05-22 19:24  tlaino

	* [r8543] added MULTIPLE_UNIT_CELL : allows to perform the
	  calculation on a system which
	  is a multiple (in X,Y,Z) of the unit cell provided.. added 1
	  regtest.

2009-05-22 12:09  tlaino

	* [r8542] adding TARGET_LIMIT to the constraint/restraint growth

2009-05-22 08:48  tlaino

	* [r8539] bug fix: test type

2009-05-22 07:50  tlaino

	* [r8538] change execution order (optimize time)

2009-05-21 20:35  cjmundy

	* [r8530] New dang-chang regtests

2009-05-20 15:38  vweber

	* [r8527] added optional variable for triplet calculations

2009-05-20 12:02  vweber

	* [r8526] pso term for issc, fix some bugs related to gapw second
	  derivative of the XC. added regs.

2009-05-20 06:11  marcella

	* [r8525] add tidy script

2009-05-19 21:10  tlaino

	* [r8524] support for XTL file format (MSI)

2009-05-19 13:24  vondele

	* [r8522] more molopts, now also for Ta, W, Re, Pt, Tl, Pb, Bi, Po,
	  At, Rn

2009-05-19 09:43  vweber

	* [r8521] more regs for tddft

2009-05-19 09:36  vweber

	* [r8520] fix bug (wrong skipout) and add few more regs for tddft.

2009-05-18 21:31  tlaino

	* [r8518] SE LR correction (4th part) : several bug fixes

2009-05-14 14:01  vweber

	* [r8517] added regs for tddft.

2009-05-12 15:38  vweber

	* [r8509] (Urban Borstnik) Initial distributed block compressed
	  sparse row matrix
	  routines to support linear scaling.
	  (Some fixed come shortly.)

2009-05-08 14:38  jgh

	* [r8505] New functionality in Atom code (pseudo potential
	  optimization); some new defaults and bug fixes;
	  All regtests for atom code reset

2009-05-04 19:33  tlaino

	* [r8496] fix iteration index for optimizers (cell, geo and rot)
	  when restarting (bug reported
	  by Maricarmen).

2009-05-01 11:46  jgh

	* [r8491] Regtests for Jacobi diagonalization and NDDO stress
	  tensor

2009-04-30 20:31  vweber

	* [r8490] added wrapping for 3 centers integral. reset few regs.

2009-04-29 22:35  tlaino

	* [r8486] reset after chris' mods

2009-04-29 15:04  cjmundy

	* [r8483] Reset due to fixes in gks integral routines

2009-04-26 16:09  jgh

	* [r8476] Bug fix for NDDO LSD with EWALD

2009-04-25 20:42  marcella

	* [r8475] different ways for the cholesky procedure

2009-04-24 15:43  jgh

	* [r8471] Bug in self-terms of EWALD_GKS (still needs work)

2009-04-23 12:36  fschiff

	* [r8469] reset to remove results with forgotten code

2009-04-22 19:30  tlaino

	* [r8467] *** empty log message ***

2009-04-22 16:07  fschiff

	* [r8465] new tests for new features

2009-04-18 13:01  jgh

	* [r8460] Wavefunction extrapolation for methods with unit overlap
	  matrix; 4 new regtests;
	  reset 57 regtests

2009-04-17 14:31  vweber

	* [r8457] reduce memory usage while building chi (one center),
	  reset regs.

2009-04-17 09:26  jgh

	* [r8453] *** empty log message ***

2009-04-16 14:12  vweber

	* [r8447] tidy

2009-04-14 18:57  tlaino

	* [r8439] speed-up int_gks: using the fortran hierarchy (by
	  column). Collecting common
	  pieces of codes: avoid duplications. Reset 1 for numerics
	  (1.0E-14)

2009-04-14 16:56  jgh

	* [r8437] New test for GKS integrals with standard Ewald

2009-04-14 09:42  tlaino

	* [r8428] bug fix. refactoring + reset

2009-04-13 16:10  jgh

	* [r8424] new PNNL parameters

2009-04-13 10:17  jgh

	* [r8422] Set consistent cutoff for EWALD_GKS

2009-04-13 08:47  jgh

	* [r8418] Allow for DKH(0) and DKH(1) calcuations in atom code;
	  reset 2 tests

2009-04-11 12:09  jgh

	* [r8417] typo

2009-04-10 15:13  jgh

	* [r8416] Calculate local pseudopotential on real space grid, 2 new
	  regtests;
	  Virial not yet working, default is to use analytic integrals.

2009-04-10 12:45  jgh

	* [r8412] New integral routines using Slater type screening and
	  Ewald; 2 regtests

2009-04-08 11:47  marcella

	* [r8410] reset due bug fix in force_rho_core for gapw + gpw

2009-04-08 05:42  marcella

	* [r8407] bug fix in gapw when gpw_type kinds are present

2009-04-07 13:12  krack

	* [r8403] Syncronize with PP database

2009-04-07 06:55  marcella

	* [r8399] resetting regtests due to the replacement of syevx by
	  syevd

2009-04-06 21:42  marcella

	* [r8397] resetting regtests due to the replacement of syevx by
	  syevd

2009-04-02 21:05  tlaino

	* [r8392] more reset

2009-04-02 18:58  vweber

	* [r8391] reset regs (from previous sph harm commit)

2009-04-02 13:56  vweber

	* [r8389] spherical harmonics: reduced mem usage. reset some regs.

2009-04-02 06:54  jgh

	* [r8388] Reset further tests for numerics (core_ppl)

2009-04-01 16:24  jgh

	* [r8386] Speedup of local pseudopotential terms; reset 60 regtests

2009-04-01 06:07  tlaino

	* [r8384] bug fix

2009-03-27 17:06  mguidon

	* [r8370] Non symmetric fock/density matrices

2009-03-26 10:09  tlaino

	* [r8362] enabling max_multipole for SE + regtest

2009-03-25 09:57  tlaino

	* [r8354] consistent exchange cutoff for SE; more debug info and
	  adding the nuclear
	  multipolar contribution for SE to the proper energy term. Reset 2
	  for numerics

2009-03-24 09:16  fschiff

	* [r8352] change in numerics

2009-03-23 17:18  jgh

	* [r8350] Bug fix for GAPW (more local bsf than projectors), added
	  one regtest

2009-03-23 10:45  vweber

	* [r8348] added restart for the linear response.

2009-03-20 09:01  tlaino

	* [r8346] bug fix

2009-03-19 18:41  tlaino

	* [r8344] providing the possibility to give in input cell angles,
	  useful for specifying
	  non-orthorombic cells together with the ABC keyword.

2009-03-19 13:22  vweber

	* [r8342] merged linres and ot preconditioners. reset few regs.

2009-03-19 13:16  vondele

	* [r8341] improve Powell fitting of screening functions.

2009-03-19 09:29  jgh

	* [r8340] Change B97 to Grimme parametrization

2009-03-19 09:09  tlaino

	* [r8339] add tidy

2009-03-18 19:14  vondele

	* [r8333] reset

2009-03-18 15:26  tlaino

	* [r8331] changing default units (from bohr -> angstrom)

2009-03-18 13:27  fschiff

	* [r8329] fix EM with DIAG does not work

2009-03-18 09:16  fschiff

	* [r8325] added QS/regtest-rtp

2009-03-18 09:15  fschiff

	* [r8324] tests for the new propagators

2009-03-17 16:28  tlaino

	* [r8322] deleting the several RC_* keywords in SE and introducing
	  several section for
	  COULOMB, EXCHANGE and SCREENING. Added different taper functions
	  for the
	  several terms and reset 2 regtests for numerics.

2009-03-17 15:59  vweber

	* [r8321] issc: added response for the fc, pso and efg
	  perturbations. added regs for the responses.

2009-03-16 20:57  vweber

	* [r8319] added electric field gradient integrals, rm useless
	  arrays, reset a reg.

2009-03-16 17:28  tlaino

	* [r8318] fixing all the other input files for recent MIXING
	  changes

2009-03-16 17:19  tlaino

	* [r8317] fix MIXING changes..

2009-03-16 16:06  marcella

	* [r8316] changes in input files required to select the mixing
	  procedure
	  using the new section DFT%SCF%MIXING

2009-03-16 16:04  marcella

	* [r8315] regtests for different mixing procedures

2009-03-16 15:48  jgh

	* [r8312] Replace BP functional in Al regtest, there seems to be a
	  problem with P86C

2009-03-16 12:55  tlaino

	* [r8311] remove large output files

2009-03-16 12:49  jgh

	* [r8309] Atom code: small updates and bug fixes; added 103
	  regtests

2009-03-13 15:34  vweber

	* [r8306] reset a reg.

2009-03-13 15:32  vweber

	* [r8305] issc: added paramagnetic spin-orbit integrals and generic
	  Obara-Saika reccurence relation for any integral that can be
	  derived from 1/r_C. added checksum to the reg.

2009-03-12 15:48  tlaino

	* [r8304] bug fix

2009-03-12 14:06  vweber

	* [r8303] issc: added fermi contact integral and 1 reg.

2009-03-11 22:52  tlaino

	* [r8302] KDSO-D SE integrals + regtests

2009-03-09 08:09  mguidon

	* [r8298] LSD bug

2009-03-06 13:18  vweber

	* [r8295] possibility to select states for the response
	  calculation. added regs.

2009-03-06 12:09  vondele

	* [r8294] added Zr, Mo, Tc, Ru

2009-03-06 11:39  tlaino

	* [r8293] bug fix for LANGEVIN on COLVARS. Added a print_key to
	  print COLVARS temperature
	  in an extended scheme. 1 more regtest (Fabio Sterpone and Teo)

2009-03-05 16:43  fschiff

	* [r8290] test for real time propagation and ehrenfest MD

2009-03-04 12:44  fawzi

	* [r8286] b97 xc functional

2009-03-03 18:22  tlaino

	* [r8285] more on semiempirical periodic and reorganization of
	  structures.

2009-03-03 10:53  vweber

	* [r8282] removed unused arrays. reduced printing for regs

2009-03-02 19:42  tlaino

	* [r8280] more numerics

2009-03-02 15:23  jgh

	* [r8279] Reset some more tests

2009-03-02 12:36  tlaino

	* [r8278] bug fix for EAM potentials (Daniele)

2009-03-02 11:44  jgh

	* [r8277] Some speedups for erfc integrals

2009-02-27 10:11  vweber

	* [r8274] new gauge build. clean some printing. fix memory leaks.
	  modify 2 regs for the new gauge

2009-02-26 20:48  tlaino

	* [r8272] more numerics (parallel version)

2009-02-26 18:58  tlaino

	* [r8271] new colvar: angle between two planes + 2 regtests

2009-02-26 18:24  jgh

	* [r8270] Reset some more regtests: qs_core_hamiltonian

2009-02-26 08:19  jgh

	* [r8263] Refactoring of qs_core_hamiltonian;
	  New scheme to calculate all electron nuclear potential (ERFC),
	  we use the same method as for the local PP, meaning the 3-center
	  lists are gone, except for the DKH and FULL_GAPW cases.
	  99 regtests were reset

2009-02-23 17:26  tlaino

	* [r8256] more numerics

2009-02-23 14:04  jgh

	* [r8254] GAPW rewrite: 2nd step;
	  Improved code for projector build up (up to 10x speedup);
	  Compressed storage of projector matrices -> reduced memory usage;
	  Matrix multiplies using compressed storage -> speedup;
	  Compressed matrix size for rho_atom current matrices -> reduce
	  memory and speedup;
	  Some additional intermediate memory needed in rho_atom for
	  density may increase
	  memory for special cases (MOLOPT basis).
	  50 regtests reset.

2009-02-23 09:02  vondele

	* [r8250] dkh regtests

2009-02-20 22:43  vweber

	* [r8244] new projection: avoiding soft-soft contribution for the
	  response. reducing the number of dgemm when possible (juerg).
	  reset some regs.

2009-02-20 17:18  tlaino

	* [r8243] added regtests for Fabio.. trying to trace back a
	  possible problem for metadyn

2009-02-19 07:46  vondele

	* [r8242] more resets

2009-02-18 22:22  vweber

	* [r8241] new projection: mv symmetric add outside loops. use dger
	  instead of 2 dgemm when possible.
	  better align routines for the screened pair list. reset few regs.

2009-02-18 20:38  vondele

	* [r8240] reapply FFT patch with buf fixed (non-linked-in FFTW
	  properly detected)

2009-02-18 15:56  tlaino

	* [r8236] EAM for alloys (Daniele e teo) + regtest

2009-02-18 10:52  vweber

	* [r8235] linear solver: check for convergence already with the
	  very first residual. reset some regs.

2009-02-17 12:47  vondele

	* [r8233] Another FFT patch (Iain) to have planning also for 3D
	  FFTs

2009-02-16 21:30  vweber

	* [r8231] New projection: screening the projectors, some speedup
	  (up to 2x). reset few regs.

2009-02-16 12:49  marcella

	* [r8228] pdos list of atoms

2009-02-11 21:04  vondele

	* [r8223] more resets needed for matmul to dgemm

2009-02-11 12:11  vondele

	* [r8220] a similar speedup for qs_ks_atom

2009-02-10 10:12  vweber

	* [r8215] first step toward indirect spin-spin coupling.

2009-02-09 11:53  jgh

	* [r8213] First step in GAPW code rewrite;
	  New projecton routine (similar to PPNL);
	  Solves a long standing bug (small cells) and uses less agressive
	  screening;
	  Uses less memory (some 3-center lists are gone) but is slower
	  than the old code;
	  53 regtests reset.

2009-02-06 13:34  vweber

	* [r8211] activated new keword.

2009-02-06 10:47  krack

	* [r8210] Hf-q12 added

2009-02-06 10:21  vweber

	* [r8205] rm useless keywords. cleaned the nmr/epr regs.

2009-02-05 14:08  vweber

	* [r8203] new cg. reset nmr/epr regs.

2009-02-04 13:58  mguidon

	* [r8193] Remove hard coded threshold

2009-02-03 19:44  mguidon

	* [r8192] new input structure

2009-02-03 19:44  mguidon

	* [r8191] New input structure

2009-02-03 19:43  mguidon

	* [r8190] reset due to new screening

2009-02-03 09:24  krack

	* [r8184] * Os-q16, Os-q8, Re-q15, Re-q7, W-q14, W-q6, Ta-q13, and
	  Ta-q5 for PBE added
	  * Mg-q2 for BLYP added

2009-02-03 07:41  marcella

	* [r8181] keyword required

2009-01-30 17:38  vondele

	* [r8173] faster (parallel) FFTs by using improved plans with FFTW.
	  See FFTW_PLAN_TYPE in &GLOBAL.

2009-01-28 10:52  tlaino

	* [r8164] more resets after GUESS

2009-01-28 10:27  tlaino

	* [r8163] fix a problem in convergence after new guess

2009-01-28 09:07  jgh

	* [r8162] Initial guess ATOMIC now uses the output of an atomic
	  calculation;
	  SE and DFTB still use the old type diagonal guess;
	  SE uses always MOPAC style and DFTB an equivalent approach;
	  445 regtests reset

2009-01-27 14:49  vweber

	* [r8160] fixed nics for gapw. added 1 reg.

2009-01-27 14:03  vweber

	* [r8159] added interpolation of the soft part of the shifts. rm
	  unused variables. added 2 regs.

2009-01-27 13:24  tlaino

	* [r8158] bug fix: section LOCALIZE should never allow an explicit
	  calculation of the LOCALIZATION
	  properties. LOCALIZE section controls the flow of the calculation
	  during localization,
	  but whether performing localization or not is only controlled by
	  the single
	  quantities based on localization (bug reported by Axel).

2009-01-26 14:45  vweber

	* [r8156] rm calls to fm_get/set_submatrix. added unit for the
	  common_center key. fixed bug with pointers.

2009-01-26 10:52  tlaino

	* [r8155] for GHOST atoms the specification of the POTENTIAL is
	  redundant (and never
	  used). When an atom is GHOST, the POTENTIAL specification in the
	  input file
	  can now be skipped (suggested by Ondrej). Adapting 11 regtests.

2009-01-26 09:21  vondele

	* [r8153] no vdw interaction with ghost atoms.

2009-01-25 20:14  vondele

	* [r8151] testcase for ghost atoms overlapping with other atoms

2009-01-23 10:40  tlaino

	* [r8150] more numerics after NLPP

2009-01-23 10:04  jgh

	* [r8149] Complete rewrite of non-local pseudopotential part:
	  minimal overhead of redundant integrals in parallel,
	  new screening of overlap integrals and matrix products,
	  minimize flop count by early contraction of integrals,
	  Energies will change by sub-micro Hartrees for default settings,
	  229 regtests reset

2009-01-22 14:42  tlaino

	* [r8147] Metadynamics: allowing langevin dynamics for COLVARS (see
	  biblio). (Fabio Sterpone)
	  Step 1. added 1 regtest.

2009-01-15 11:45  vondele

	* [r8137] numerics

2009-01-14 20:57  vweber

	* [r8134] rm FULL keyword

2009-01-13 20:20  tlaino

	* [r8130] removing useless files. Please don't leave trash around..

2009-01-13 15:31  vweber

	* [r8128] cleaning + rm useless gauge.

2009-01-13 11:23  tlaino

	* [r8127] COLVAR population analysis + regtest (Fabio Sterpone)

2009-01-12 15:19  krack

	* [r8126] Syncronise with pseudopotential database.
	  Ir-q9, Ir-q17, Tl-q3, Tl-q13, Po-q6, At-q7, and Rn-q8 for PBE
	  added.

2009-01-12 12:16  vondele

	* [r8124] Y

2009-01-09 18:32  vondele

	* [r8122] bug fix the periodic (berry phase) dipole, also affects
	  vibrational intensities.

2009-01-09 08:31  vondele

	* [r8120] typo

2009-01-09 08:26  vondele

	* [r8119] Basis from Zijlstra et al

2009-01-08 17:55  mguidon

	* [r8116] Regtests for periodic Hartree Fock Exchange

2009-01-08 15:01  mguidon

	* [r8114] Regtest for truncated exchange hole functionals

2009-01-08 15:01  mguidon

	* [r8113] Regtests for truncated exchange hole functionals

2009-01-06 09:34  vweber

	* [r8105] init variables and added regs for charged systems.

2009-01-05 17:49  jgh

	* [r8101] Tau-functionals for GAPW: stability problem remains, one
	  new regtest

2009-01-05 09:13  vondele

	* [r8099] update for Rb, Rh, Pd, Cd, In, Sn, Sb, Te, I, Xe

2008-12-31 08:38  tlaino

	* [r8095] Added CIF (Christallographic Information File) as
	  possible format for inputting
	  coordinates. Added 1 regtest and a couple of CIF examples. Only
	  the basics of
	  the CIF have been implemented (it may require improvements in the
	  future).

2008-12-23 10:32  vondele

	* [r8093] make ASPC extrapolation the default (~120 resets for
	  regtests)

2008-12-19 13:35  vweber

	* [r8085] reset the chi for gapw and some regs.

2008-12-19 09:42  fschiff

	* [r8083] added the possibility to specify a frequency range, if
	  modes are tracked
	  by involved atoms

2008-12-18 10:35  vweber

	* [r8080] added igaim and 2 regs. reset some nmr/epr gapw regs
	  (numerics). huge speedup on gauge build
	  and more than 10 faster for the computation of gapw shift.

2008-12-17 15:59  vweber

	* [r8077] igaim regs.

2008-12-12 20:42  tlaino

	* [r8048] new colvar: COMBINE_COLVAR allows for defining a COLVAR
	  as a combination of COLVARS.
	  The combination is fully arbitrary and uses the mathematical
	  parser. added 1 regtest.

2008-12-11 16:09  mguidon

	* [r8044] File containing coefficients for truncated coulomb
	  integrals

2008-12-11 16:08  mguidon

	* [r8043] Couple periodicity of hfx to cell

2008-12-11 16:07  mguidon

	* [r8042] Reset due to new hfx periodic module

2008-12-11 16:06  mguidon

	* [r8041] 1 file removed

2008-12-11 16:06  mguidon

	* [r8040] No longer needed

2008-12-09 16:18  tlaino

	* [r8034] VIRTUAL SITE constraint. This allows for TIP4P water.
	  Added regtest (patch
	  created by Marcel Baer and fixed/cleaned by Teo). Reset few
	  regtests for numerics.

2008-12-05 15:11  tlaino

	* [r8023] added tidy

2008-12-03 09:00  tlaino

	* [r8015] NVE with a thermostat? questionable.. but you are using
	  in the test file
	  a rescaling (TEMP_TOL) with a CSVR. These are the same thing!
	  Maybe you
	  want to thermalize too much...

2008-12-03 08:37  marcella

	* [r8014] reset test

2008-12-03 08:32  marcella

	* [r8012] such run without thermalization of the shells is
	  absolutely non sense, before changing
	  code and tests one should know wha they are for

2008-12-03 00:33  tlaino

	* [r8008] restore original versions

2008-12-02 22:18  marcella

	* [r8006] changes and resetting of regtests, plus two additional
	  inputs, related to the
	  ZBL potential, CG optimization of shell-core distances, and
	  thermal-regions to keep different temperatures
	  in different regions

2008-12-02 06:58  tlaino

	* [r8004] numerics after Chris' commit

2008-11-27 14:04  tlaino

	* [r7991] reset due to bug fix

2008-11-27 13:20  fschiff

	* [r7989] Added REACTION_PATH collecitive variable, added regtest
	  in SE/regtest-3,

2008-11-27 08:25  tlaino

	* [r7988] avoid file duplication. added scp basis set in the proper
	  file

2008-11-27 07:58  cjmundy

	* [r7987] Committing basis set file for Ar

2008-11-27 07:27  tlaino

	* [r7986] .. and where is the basis set????

2008-11-27 04:26  cjmundy

	* [r7982] More SCP-NDDO regtests

2008-11-27 03:26  cjmundy

	* [r7981] New regtest for SCP-DFT

2008-11-26 11:17  tlaino

	* [r7976] fix a bug introduce with last SCP_NDDO commit: never
	  allocate inside a neighbor list
	  loop (sensible slow down).. moreover in parallel it was just
	  creating a mess of memory leaks.
	  Using a scratch array instead. Fix test_type for the newly added
	  regtest.

2008-11-25 23:42  cjmundy

	* [r7974] New test

2008-11-25 23:41  cjmundy

	* [r7973] New regtest for SCP-NDDO

2008-11-25 23:38  cjmundy

	* [r7972] Reset SCP tests with new imput structure

2008-11-25 18:10  tlaino

	* [r7970] completing cleaning of cell type (subcells has nothing to
	  do with cell information,
	  moved into DFT section).

2008-11-25 13:51  tlaino

	* [r7969] added units of measure for MOTION%PRINT { TRAJECTORY,
	  VELOCITIES, FORCES }.
	  Fully flexibl: all units (available in CP2K) can be combined with
	  whatever
	  output format. Cleaned unused code in write_particle_coordinates.

2008-11-25 12:51  tlaino

	* [r7968] more numerics

2008-11-25 10:57  tlaino

	* [r7967] clening cell type (removing everything connected with
	  units), removing UNIT keyword
	  from CELL and defining instead units for A,B,C and ABC keywords.
	  Added two more keywords
	  in COORD sections to have an additional and disentangled control
	  of the units for
	  coordinates (UNIT and SCALEDi, in &COORD). Updating the whole
	  bunch of regtests and
	  resetting 9 for numerics (due to the new conversion tools).
	  Several cosmetics.
	  Moreover, this commit introduces the possibility to have units
	  also for output quantities.
	  At the moment this keyword is supported only for a minor set of
	  print_keys (essentially
	  the ones that were depending on the unit_of_length of cell). More
	  work to do on this
	  topic in the future.

2008-11-23 14:40  vondele

	* [r7960] added a Sr basis

2008-11-20 15:56  tlaino

	* [r7951] adding the possibility to specify a list of atoms on
	  which to apply the external
	  potential (Marcel,teo)

2008-11-20 15:34  krack

	* [r7950] Pb-q4 and Bi-q5 for PBE added

2008-11-20 10:37  mcgrath

	* [r7944] Added a keyword option to allow for biased swapping of
	  molecules between boxes, eta.

2008-11-19 20:19  tlaino

	* [r7943] more numerics (NAG)

2008-11-19 16:22  vondele

	* [r7941] provide a single routine to compute cube_center and use
	  in integrate, collocate and task_list_methods.
	  This avoids an out of bounds where different numerics and
	  rounding lead to an off by one error.

2008-11-17 08:38  vondele

	* [r7934] added a Ba basis

2008-11-15 14:24  jgh

	* [r7931] numerics

2008-11-13 17:34  tlaino

	* [r7927] and what about regtests?

2008-11-13 15:43  vondele

	* [r7926] sync with the potentials project

2008-11-13 15:41  vondele

	* [r7925] let's not duplicate the GTH_POTENTIALS file

2008-11-12 14:36  tlaino

	* [r7919] numerics (Fawzi)

2008-11-12 13:57  fawzi

	* [r7918] corrected bug in density collocation, honors requested
	  radius even when small

2008-11-12 11:14  fawzi

	* [r7917] resetting tests changed due to collog radius change

2008-11-12 06:32  tlaino

	* [r7915] resetting numerical errors specfically for automatic
	  regtest (regtest which
	  run regularly g95-sopt, g95-popt, nag-sdbg are ok).

2008-11-11 14:34  fschiff

	* [r7912] parallelized bfgs optimizer (diagonalization, matrix
	  multiplication)

2008-11-07 18:09  tlaino

	* [r7903] correct the analytical form of the dihedral potential

2008-11-07 06:26  tlaino

	* [r7898] more numerics ppnl

2008-11-06 23:00  tlaino

	* [r7897] 3rd and final step for natively supporting AMBER files:
	  parsing the force field
	  information. added 1 regtest.

2008-11-06 22:44  tlaino

	* [r7896] more numerics due to refactoring ppnl

2008-11-06 13:56  vondele

	* [r7894] refactoring ppnl out of core hamiltonian

2008-10-31 11:53  jgh

	* [r7885] Iterative diagonalization using OT, 3 new regtests

2008-10-30 15:50  vondele

	* [r7881] more numerics

2008-10-30 13:49  tlaino

	* [r7879] removing dt_fact from thermostat type (ok in the csvr and
	  nhc type). dt_fact
	  can simply be a real and no need to have a pointer. access the
	  proper dt_fact
	  through the use of a set_thermostats routine. again 1 reset for
	  instabilities

2008-10-30 12:53  marcella

	* [r7878] additional test related to the shell-core maximum
	  separation

2008-10-30 11:49  tlaino

	* [r7876] reset 2 due to numerics and 5 due to big numerical
	  instabilities

2008-10-30 10:28  marcella

	* [r7875] new regtest plus resetting due to changed variable time
	  step algorithm

2008-10-30 08:19  vondele

	* [r7873] more resets for numerics

2008-10-30 07:52  vondele

	* [r7872] avoid problems with filename case on darwin (NaCl_wat.pdb
	  and nacl_wat.pdb)

2008-10-29 23:51  tlaino

	* [r7870] remove duplication: keeping only 1 unit converter. reset
	  16 regtests for numerics.

2008-10-29 17:39  tlaino

	* [r7868] 2nd step for natively supporting AMBER files: reading the
	  connectivity from the
	  topology file. These routines are linear scaling, MUCH faster
	  than leap2fist.
	  Once the forcefield part will be parsed the leap2fist will be
	  totally obsolete.
	  Added 1 regtest using the connectivity of AMBER topology file.

2008-10-29 08:10  vondele

	* [r7862] rename KEEP_SHAPE in KEEP_ANGLES, since the shape of the
	  unit cell is not preserved.

2008-10-28 22:41  tlaino

	* [r7861] 1st step for natively supporting AMBER files: reading
	  coordinates in amber format.
	  added 1 regtest.

2008-10-28 14:28  tlaino

	* [r7855] deleting character arrays in input_constants.F : this
	  module should contain
	  only integer/real definitions of constants. Enumeration types
	  should be
	  handled differently, not with character arrays.

2008-10-28 11:01  tlaino

	* [r7852] modified short-range dumping term for SCC-DFTB (hydrogen
	  bonds) + regtest (axel,teo)

2008-10-28 10:01  vondele

	* [r7851] fix a potentially serious bug in the generation of the
	  ppnl lists. If the atomic kinds have very different radii, terms
	  could be missing in the neighbor lists, leading to jumps in the
	  constant of motion.

2008-10-28 08:05  krack

	* [r7848] Update GTH PP database files (Au-q19, Cs-q9)

2008-10-26 11:46  tlaino

	* [r7839] set a better default for write frequency of MD restart
	  (now by default every 20 steps)

2008-10-26 09:52  tlaino

	* [r7838] cleaning

2008-10-26 09:24  tlaino

	* [r7837] cleaning

2008-10-24 18:10  tlaino

	* [r7831] bug fix for periodic colvar for constraints as well
	  (refactoring restraints for
	  periodic)

2008-10-24 17:08  vondele

	* [r7829] bug fix

2008-10-24 17:08  tlaino

	* [r7828] bug fix when applying restraints to a torsion colvar
	  (issue with periodicity). 2 reset.

2008-10-23 14:33  tlaino

	* [r7806] for cell optimizations MD based we want to exploit the
	  information collected
	  during the previous run (i.e. avoid to start always a clean MD
	  run but use
	  the information coming from the old ones (thermostats and
	  velocities)).

2008-10-23 13:45  tlaino

	* [r7805] restructuring the LOCALIZE keyword. LOCALIZATION%LOCALIZE
	  moved into DFT%LOCALIZE
	  the content of DFT%PRINT%LOCALIZATION%LOCALIZE%PRINT has been
	  moved into DFT%PRINT%LOCALIZATION
	  the LOCALIZE%PRINT of the XAS and LINRES has been moved into the
	  corresponding XAS%PRINT and
	  LINRES%PRINT. Regtests adapted. more details on [CP2K:1470] and
	  following..

2008-10-22 18:11  tlaino

	* [r7801] and of course create the correct reference (with the
	  correct IO)

2008-10-22 17:57  tlaino

	* [r7800] computing the dispersion before of the SCF run so at the
	  end of the SCF run
	  we have energies to print on screen.. fix TEST_TYPE which was set
	  to a wrong value.

2008-10-22 15:40  jgh

	* [r7796] New regtest for DFT-D

2008-10-22 12:50  vondele

	* [r7793] bug fix: temporarily switch back to the previous
	  generalised collocate which circumvents a bug with
	  non-orthorhombic cells and load_balance_distributed

2008-10-22 10:57  tlaino

	* [r7792] making walkers regtests more stable..

2008-10-21 21:03  tlaino

	* [r7788] bug fix

2008-10-20 18:03  tlaino

	* [r7784] multiple walkers in metadynamics + 4 new regtests (teo,
	  axel, giacomo)

2008-10-20 15:33  krack

	* [r7783] Completing PP database for PBE until Xe

2008-10-20 08:49  vondele

	* [r7778] bug fix added MOs and LSD

2008-10-19 23:45  tlaino

	* [r7777] cleaning localization section (not a print_key anymore..
	  just a standard section).. moving
	  MOLECULAR_STATES inside the localization section (since
	  MOLECULAR_STATES was depending on
	  LOCALIZATION). general cleaning and cosmetics..

2008-10-19 22:42  tlaino

	* [r7776] removing trash..

2008-10-19 15:19  tlaino

	* [r7773] generalizing the calculation of total_dipole and
	  molecular_dipoles (this last one
	  still to be fully implemented) using the wannier centers.
	  TOTAL_DIPOLE and MOLECULAR_DIPOLES
	  are now two print_keys (more flexibility) and for both is
	  possible to specify PERIODIC,
	  REFERENCE POINT. For MOLECULAR_DIPOLES these part of the input
	  have been specified but
	  not implemented (a warning is printed on screen when used..)
	  Getting rid of useless keys and prettify.

2008-10-18 21:23  tlaino

	* [r7766] bug fix

2008-10-18 18:08  tlaino

	* [r7764] Setting to .FALSE. the default of averages of colvars

2008-10-18 16:12  tlaino

	* [r7763] RESTART for AVERAGES

2008-10-17 18:00  tlaino

	* [r7754] changing BECKE_CONSTRAINT into BECKE_RESTRAINT. This
	  makes the all the sections (DDAPC,
	  MULLIKEN and BECKE) imposing restraints/constraints on WFN look
	  with similar structure.

2008-10-17 12:57  tlaino

	* [r7744] 2 new regtests (averages)

2008-10-16 11:19  vondele

	* [r7730] numerics

2008-10-15 17:42  tlaino

	* [r7721] (1) section_vals_write dumps only explicit
	  keywords/sections. This makes finally
	  consistent the usage of a restart file as input file (which was
	  an dramatic issue
	  due to the way we use keywords to enable methodologies (which may
	  possibly be
	  yet defaults)).
	  (2) Moreover this reduces dramatically the amount of I/O due to
	  the writing of
	  the restart file.
	  (3) added the "explicit" field to the section_vals_val_get call.
	  
	  bug fix for KG (wrong interpretation of keywords, solved with the
	  new clean restart).

2008-10-15 16:05  tlaino

	* [r7720] bug fix for iteration number in L-BFGS optimizer (bug
	  reported by Pietro)

2008-10-15 15:34  tlaino

	* [r7719] prettify

2008-10-15 11:54  vondele

	* [r7715] reset tests for numerics

2008-10-14 14:26  tlaino

	* [r7704] refactoring and collecting common keywords to langevin in
	  a langevin section..

2008-10-12 22:05  tlaino

	* [r7696] averages of COLVARs. reset 5 regtests due to numerics
	  (<10^-12)

2008-10-11 16:22  tlaino

	* [r7692] Band methods in a subspace of collective variables
	  [towards minimum free energy paths (not yet working)]

2008-10-10 15:26  krack

	* [r7689] * Ru-q16, Rh-q17, Pd-q18 for BLYP and PBE added
	  * Co-q17 for PBE added
	  * N-q5 for HCTH120 added
	  * C-q4 for HCTH120 refined
	  * Pt-q18 for PBE improved (one projector added, refitted)
	  * Ga-q13 for PADE, BLYP, PBE, BP corrected/refitted (wrong state
	  in HGH paper)
	  * Y-q3, Nb-q13, Mo-q14, Pd-q18 for PADE syncronized XX file with
	  psp.par, but further checking is needed

2008-10-10 14:17  vondele

	* [r7688] added molopt basis sets for He, Li, Be, B, Ne, Na, Mg,
	  Al, Ar, K, Ca, Sc, Ti, V, Cr,
	  Mn, Fe, Co, Cu, Zn, Ga, Ge, As, Se, Br, Kr, Ag, Au (1129
	  parameters optimized)

2008-10-09 14:07  vondele

	* [r7682] improved load balancing using tasks on distributed grids

2008-10-08 20:37  tlaino

	* [r7681] tool for statistical analysis (to be fully validated yet)

2008-10-08 16:55  tlaino

	* [r7678] just test name.. no other additional numbers..

2008-10-08 16:43  marcella

	* [r7677] reset fo variable timestep

2008-10-08 15:31  marcella

	* [r7676] variable time step activated on the shell-core motion

2008-10-07 14:38  tlaino

	* [r7669] Improving docs for EAM file format (full description of
	  the file format),
	  allowing a different number of points than the hardcoded 5000 for
	  EAM potentials:
	  this means that the old CU.pot may break old cp2k version. Please
	  use an updated
	  one! Most important: using the parser to parse the EAM pot file

2008-10-07 14:27  marcella

	* [r7668] chain of two coordination numbers using kinds

2008-10-07 05:25  tlaino

	* [r7665] original tests UNSTABLE.. results wrong if the regtest
	  directory was not clean..

2008-10-06 22:51  tlaino

	* [r7663] regtests shoould be stable! never ask for restart if the
	  restart was not
	  created previously!!

2008-10-06 13:58  marcella

	* [r7659] regtest for the coordination number collective variable
	  in MTD

2008-10-06 00:43  tlaino

	* [r7654] DIPOLE for mixed_env (allowing intensities for mixed_env
	  in the vibrational module) + regtests.
	  some cosmetics.

2008-10-03 17:35  tlaino

	* [r7651] Enabling VIBRATIONAL_ANALYSIS and BAND methods with MIXED
	  force_env + regtests.

2008-10-02 20:21  tlaino

	* [r7644] fine tuning of the rotational analysis output.

2008-10-02 13:42  vondele

	* [r7636] numerics

2008-10-02 12:19  tlaino

	* [r7633] "almost bug" fixes [CP2K:1389]

2008-10-02 07:31  tlaino

	* [r7629] making taper consistent with the construction of the NL
	  (fix input doc). Reset 5.

2008-10-01 17:09  tlaino

	* [r7628] added 1 more regtest

2008-09-30 15:11  tlaino

	* [r7619] more 10 % faster

2008-09-29 12:18  tlaino

	* [r7607] fix test type

2008-09-28 10:57  vondele

	* [r7604] added a generalized low spin ROKS scheme

2008-09-27 15:36  tlaino

	* [r7603] balancing regtests

2008-09-24 13:31  krack

	* [r7600] * variable precision output for eigenvectors too
	  * allow printing of a subset of MO eigenvalues or eigenvectors
	  * 2 regtests updated

2008-09-24 00:33  tlaino

	* [r7598] periodic SE + regtests

2008-09-23 13:28  tlaino

	* [r7596] bug fix + 1 regtest

2008-09-22 19:23  tlaino

	* [r7595] bug fix + 1 regtest

2008-09-17 15:18  tlaino

	* [r7578] String Method (Rodolphe and Teo).

2008-09-14 18:28  tlaino

	* [r7575] using physcon! reset 38.

2008-09-14 15:52  tlaino

	* [r7574] bug fix core-core for periodic SE (reset few regtests due
	  to numerics)

2008-09-08 07:01  vondele

	* [r7565] call set_mo_occupation more consistently after the
	  generation of new MOs. Fixes a problem with restarting from a
	  converged run, but with different temperature

2008-09-06 06:16  marcella

	* [r7558] forgotten resetting

2008-09-05 21:10  marcella

	* [r7554] bug fix: gapw with not paw atoms. The missing energy
	  terms have been included
	  Not paw atoms in standard gapw calculations are now
	  treated by the gpw scheme, i.e. collocating the entire density
	  and core density onto the gobal grid,
	  while the local nad compensation densities are not computed for
	  these atoms.
	  When full-gapw calculations are performed, instead, the gapw
	  scheme is used, i.e. the
	  compensation densities are computed and the missing terms are
	  included via the 2-center
	  and 3-center gapw terms.
	  Finally, even if kinds with soft basis set are present, it is
	  possible to force
	  the use of a gapw scheme for all the kinds by the keyword
	  FORCE_PAW. In this case
	  the local densities are computed, even if soft and hard local
	  densities should be equal.
	  (useful for testing)
	  Some regtest need resetting, some new regtests have been added

2008-09-05 20:36  vondele

	* [r7553] redefine mo_derivs [mo_derivs_i=(dEdC_i)/(2 f_i)], and
	  use everywhere correctly.
	  Bring the rescaling in qs_ot_scf for later use.
	  One incorrect regtest and its dependencies reset (added_mos,
	  without rotation, and with full_all)

2008-09-04 12:33  vondele

	* [r7542] add electronic entropy to the energy in the case of
	  fermi-dirac smearing

2008-09-04 09:05  vondele

	* [r7539] add fermi_utils.
	  use it in set_mo_occupation.

2008-09-04 06:04  vondele

	* [r7538] reset tiny differences that have been around for a while
	  on the automatic tester

2008-09-03 18:52  vondele

	* [r7537] added a list of occupation numbers as a method to smear.
	  With fixed fractional occupations OT now works.

2008-09-02 16:35  tlaino

	* [r7533] bug fix for test_type

2008-09-02 13:52  tlaino

	* [r7531] why changing this regtest? restore the original version

2008-09-02 13:12  krack

	* [r7530] * Allow for different types of smearing (first stage)
	  * New input section &SMEAR introduced
	  * Fermi-Dirac smearing added (not yet fully tested, regtest will
	  follow)
	  * Regtests updated, reset of one regtest

2008-09-02 09:12  krack

	* [r7526] * new regtest for mixed GPW/FULL_GAPW run
	  * increased accuracy for mixed GPW/GAPW run (consistent with the
	  new GPW/FULL_GAPW regtest)
	  * both regtests should give roughly the same energy which is not
	  yet the case
	  * GPW/FULL_GAPW seems to work correctly

2008-08-29 17:27  tlaino

	* [r7520] bug fix for keyword DESCRIBE. added 1 ["extreme" use of
	  parser] regtest.

2008-08-27 06:45  tlaino

	* [r7514] more complicated example of list usage

2008-08-26 21:20  tlaino

	* [r7513] Allowing parser to parse range of integer with the
	  notation: INT1..INT2.
	  Some cleaning and restructuring of the parser itself. Removed the
	  keyword
	  RANGE (do not need one now that we can parse range of integer at
	  the parser
	  level) from few input sections and reformatted consequently the
	  regtests.
	  cosmetics.

2008-08-26 07:02  tlaino

	* [r7512] framework periodic SE. 1.

2008-08-20 19:10  vondele

	* [r7504] bug fix fft routines for ray/blocked (Juerg)

2008-08-20 13:27  vondele

	* [r7503] allow for doing debug mode FFTs in libtest

2008-08-19 19:12  vondele

	* [r7500] added a pw_grid_layout_all option
	  print the flag spherical explicitly

2008-08-19 18:16  vondele

	* [r7499] fix

2008-08-19 15:12  vondele

	* [r7498] generalized libtest of the pw_transfer routines (several
	  options, but not all, being tested in LIBTEST/test_pw.inp)

2008-08-18 22:20  tlaino

	* [r7497] more numerics for NAG

2008-08-18 11:53  vondele

	* [r7494] New collocate/integrate core routines for a number of
	  compilers, controlled at compile time with -D__GRID_CORE=X
	  (X=1..6).
	  Using specialized routines up to l=9.
	  Resets (a few hundred regtests).

2008-08-15 07:42  tlaino

	* [r7491] use consistently rootpi and oorootpi instead of SQRT(pi)
	  and 1/SQRT(pi). reset
	  regtests for numerics..

2008-08-14 18:24  tlaino

	* [r7490] SPHERICAL CUTOFF for QMMM interactions both for SE and
	  GPW/GAPW. 1 more regtest.

2008-08-13 16:23  tlaino

	* [r7487] more numerics rootpi (NAG and g95 popt)

2008-08-13 15:32  tlaino

	* [r7486] more numerics for rootpi

2008-08-13 15:15  krack

	* [r7485] * constant rootpi corrected
	  * mathconstants cleaned
	  * 152 regtests reset, but more resets might be needed
	  * numerical differences (mostly QS inputs) are 1.0E-5 or less
	  * The ten largest differences are
	  1.38002651e-05
	  1.35046137e-05
	  6.15851759e-06
	  2.07762843e-06
	  1.91037461e-06
	  1.86513782e-06
	  2.67201873e-07
	  1.56685460e-07
	  6.65610387e-08
	  6.09160603e-08

2008-08-13 10:16  tlaino

	* [r7483] more numerics for eps0 commit

2008-08-13 10:00  krack

	* [r7482] * Goodbye eps0
	  * 16 regtests reset

2008-08-13 07:43  fschiff

	* [r7481] bad commit before

2008-08-12 17:41  tlaino

	* [r7479] numerics after eps0 change

2008-08-12 15:55  fschiff

	* [r7478] made the DDAPC_RESTRAINT repeatable, shifted
	  TYPE_OF_DENSITY from
	  DENSITY_FITTING. Its now possible to use multiple restraints, but
	  still only one constraint

2008-08-12 13:52  krack

	* [r7477] * eps0 set to 1/(4*pi) (stage 1 of getting rid of eps0)
	  * 275 regtests reset

2008-08-12 07:39  fschiff

	* [r7475] changed distance difference colvar in a linear
	  combination of twodifferences
	  now additives are possible via the new coefficient (-1 for
	  difference as it was)

2008-08-11 12:24  mguidon

	* [r7474] fix typo

2008-08-10 11:17  tlaino

	* [r7472] numerics

2008-08-09 20:48  krack

	* [r7471] * 4 new regtest inputs for QS stress tensor (GPW) added
	  * new print section for variable format stress_tensor output
	  which allows for trace check in the regtester
	  * physcon updated and cleaned and new variables applied in other
	  routines

2008-07-24 15:59  vondele

	* [r7463] one more to reset

2008-07-24 12:23  vondele

	* [r7462] new defaults for eps_ppnl and eps_ppl, now 'properly'
	  consistent with eps_default.
	  Saves memory and speeds up core_hamiltonian. 329 regtests reset.

2008-07-24 04:17  vondele

	* [r7461] added a mixed_bend_stretch term

2008-07-22 13:42  vondele

	* [r7459] bug fix where using the default error leads to an abort
	  due to a wrong file name being generated (cell_opt, but also
	  others)

2008-07-22 08:09  vondele

	* [r7457] greatly speed up the calculation of lumos
	  (qs_ot_eigensolver uses now an outer_scf approach)

2008-07-21 14:47  vondele

	* [r7455] forcefields: added cubic and morse functional forms for
	  bonds, and cubic for bends

2008-07-20 01:55  vweber

	* [r7454] posibility to choose the number of mixing step during the
	  scf (1reg).

2008-07-16 09:52  marcella

	* [r7452] localization extended to non-orthorhombic cells

2008-07-16 07:06  marcella

	* [r7451] localization extended to non-orthorhombic cells

2008-07-16 07:05  marcella

	* [r7450] localization extended to non orthorhombic cells

2008-07-16 07:02  marcella

	* [r7449] localization extended to non-orthorohombic cells

2008-07-16 07:01  marcella

	* [r7448] localization of MOs using non-orthorhombic cells

2008-07-15 18:03  tlaino

	* [r7446] bug fix for shortrange + bug fix in the definition of the
	  taper. 2 resets.
	  shortrange SE : validated.

2008-07-15 11:14  tlaino

	* [r7445] splitting qs_scf_post and preparing the new module for
	  SE. very few functionality
	  have been checked/implemented.. will be implemented as they will
	  become needed.
	  at the moment MO_CUBES can be printed also for SE.. lots of work
	  still to do..

2008-07-11 20:06  tlaino

	* [r7443] new taper function.. reset+1 new reg.

2008-07-11 15:35  vondele

	* [r7442] fix bug affecting flexible cell stuff iff started from an
	  orthorombic cell.
	  get_hinv: deleted
	  use cell_init to update a cell instead (which properly changes
	  the cell%orthorombic field)
	  reset 13 regtests

2008-07-07 09:53  krack

	* [r7441] * Alternative DFT+U methods LOWDIN and MULLIKEN added
	  based on the respective
	  population analyses
	  * Default method is now MULLIKEN instead of MULLIKEN_CHARGES
	  * Forces for method LOWDIN not yet fully implemented
	  * 4 new regtests added

2008-07-04 07:32  vondele

	* [r7437] new keyword for STM image generation

2008-06-25 11:55  vweber

	* [r7431] posibility to use different solvers with
	  full_single_inverse and full_s_inverse preconds. activate few
	  regs.
	  fixed a bug with the s_inverse precond and reset a reg.

2008-06-25 11:07  vweber

	* [r7430] regs for the different solvers with full_single_inverse
	  and full_s_inverse preconds.

2008-06-24 14:31  vweber

	* [r7429] added direct solver (Cholesky factorization-triangular
	  solve) for the preconditioner.
	  activated regs.

2008-06-24 13:57  vweber

	* [r7428] another set of regs for precond_solver

2008-06-24 13:38  vweber

	* [r7427] new regs for solving preconditioner.

2008-06-22 21:50  tlaino

	* [r7426] reset few regtests (bug fixes + numerics).

2008-06-20 20:02  vweber

	* [r7424] ... the missing guys

2008-06-20 14:45  vweber

	* [r7423] toward a sparse inner solver for preconditioning.

2008-06-16 23:31  tlaino

	* [r7421] [CP2K:1113]: bug fix for topology reorder + 1 regtest
	  (QMMM+LINK) (csilla, teo)

2008-06-11 15:53  tlaino

	* [r7420] bug fix for g=0 term for ch-qu. debug code for
	  field+field gradients. reset numerics (1E-13).

2008-06-10 12:59  tlaino

	* [r7415] Multipoles Ewald validated FORCES and bug fix for
	  multipolar tensors..

2008-06-10 09:11  tlaino

	* [r7414] allowing reftraj also with standard XYZ (not necessarily
	  with timings informations).
	  added 1 regtest.

2008-06-08 09:55  tlaino

	* [r7413] common debug routine for all methods (specific one for
	  FIST in the attic in case
	  someone may need it in the future) to make things easier and less
	  complicated.
	  Cleaning plenty of regtests in the FIST regtest directory.

2008-06-07 15:15  tlaino

	* [r7412] no need to re-define a test type.. already present!

2008-06-07 15:13  tlaino

	* [r7411] EWALD multipole dbgd and validated. Next to come forces
	  and e.f.g. added
	  several regtests to cover all possibilities of multipoles
	  interaction

2008-06-07 14:34  vondele

	* [r7410] Fix a bug with calculate_wavefunction for certain
	  distributed grids, plus small cleanup

2008-06-07 06:54  vondele

	* [r7409] replace one instance of aug-pc-4 by pc-4

2008-06-07 06:51  vondele

	* [r7408] remove bogus lines

2008-06-06 12:35  vondele

	* [r7407] reset for corrected V5Z basis

2008-06-06 07:35  vondele

	* [r7406] added pc-0 pc-1 pc-2 pc-3 pc-4 aug-pc-0 aug-pc-1 aug-pc-2
	  aug-pc-3 aug-pc-4
	  added l>g angular momentum functions for aug-cc-pV5Z

2008-06-05 15:11  tlaino

	* [r7405] white line

2008-06-05 13:40  jgh

	* [r7404] regtests for S=1 preconditioners

2008-05-30 10:52  vweber

	* [r7391] fixed bug with small systems in large box (null pointer).
	  added reg.

2008-05-28 14:59  vweber

	* [r7388] cleanup. added regs nmr with both gapw/gpw.

2008-05-26 19:15  tlaino

	* [r7385] bug fix EAM + MASS in KIND for FIST (bug report: Carlo
	  Pignedoli). Added regtest

2008-05-26 14:25  tlaino

	* [r7384] moving sym directory at the beginning for better loading

2008-05-26 12:44  jgh

	* [r7383] Activate QS/regtest-sym

2008-05-24 17:08  tlaino

	* [r7380] there's a division by zero (bug) in the sym module.
	  disabling the regtesting
	  until the bug will be fixed.

2008-05-24 14:47  jgh

	* [r7378] new test dir for symmetry

2008-05-24 14:45  jgh

	* [r7377] New regtests

2008-05-23 06:31  vondele

	* [r7372] allow for basis_set NONE in gpw calculations

2008-05-19 18:15  tlaino

	* [r7368] bug fix analytical derivatives core-core interactions
	  PM6. Covering all
	  special cases of core-core interactions with regtests (thanks to
	  joost for
	  the bug report).

2008-05-15 19:57  tlaino

	* [r7363] SE integral in-core storage with the possibility of
	  compression. Default
	  now is storing integrals during the SCF cycle in memory (without
	  compression, which
	  is optional). Added few regtests.

2008-05-13 11:15  vweber

	* [r7355] the two regs

2008-05-13 11:14  vweber

	* [r7354] added boxing for orbital centers, and 2 regs.

2008-05-12 19:24  tlaino

	* [r7350] bug fix for Klopman-Ohno core term and added more
	  regtests. PM6 fully validated on
	  a set of 2021 molecules (see [CP2K:1030] on
	  http://groups.google.com/group/cp2k)

2008-05-12 11:06  tlaino

	* [r7349] bug fix for the Klopman-Ohno CORE term + unification.
	  reset for numerics.

2008-05-11 21:50  tlaino

	* [r7348] correct test_types for few recently added tests

2008-05-11 10:15  tlaino

	* [r7347] more tests

2008-05-09 14:24  tlaino

	* [r7341] numerics

2008-05-05 20:56  vweber

	* [r7336] fixed a problem with the orbital centers and qmmm, added
	  3 regs.

2008-05-05 15:14  vweber

	* [r7333] few regs nmr/qmmm

2008-05-01 19:25  tlaino

	* [r7332] bug fix MOPAC_GUESS for UHF calculations. Added 1 regtest

2008-05-01 18:52  tlaino

	* [r7331] Analytical derivatives for d-orbitals! added few more
	  regtests together with
	  a "real" chemistry example.

2008-05-01 16:47  tlaino

	* [r7329] forgot this one..

2008-04-30 15:29  tlaino

	* [r7325] bug fix for the 1center 2electron SE fock matrix. Bug fix
	  for f0sd and g2sd
	  parameters. PM6 validated (on HCl, BrCl and TiO) and working!
	  Added 3 more
	  regtests. The bug fix restores also the rotational invariant
	  property.

2008-04-29 22:48  tlaino

	* [r7323] bug fix for periodic colvar (Rachel and Gerard). Reset 2
	  regtests.

2008-04-28 19:41  tlaino

	* [r7321] please, don't mess up regtests files

2008-04-28 08:51  marcella

	* [r7315] regtests with variable time step

2008-04-25 08:22  marcella

	* [r7308] changes in reftraj ensemble

2008-04-25 08:22  marcella

	* [r7307] changes in reftraj ensemble

2008-04-24 16:39  tlaino

	* [r7304] Deleting old code for generating SE integrals for
	  sp-basis and added a totally new
	  driver for this task (more compact and easy to understand):
	  finally some order also
	  in this part of the code.. next to come convert as well the
	  analytical gradients and
	  add analytical gradients for d-orbitals..

2008-04-24 13:51  vweber

	* [r7302] fix previously introduiced bugs, distributed grid and
	  merge chi tensor from epr/nmr.

2008-04-24 13:51  vweber

	* [r7301] regs for distributed/replicated grid.

2008-04-21 05:32  tlaino

	* [r7289] cleaning and completing the printing of SE parameters
	  (original and derived)

2008-04-20 20:43  tlaino

	* [r7287] YEAHHHHHHHHHHHHH!!!!!! d-orbitals for SE working!! ;)..
	  added 2 regtests (expect few more
	  bug fixes/improvements in the near future)..

2008-04-20 19:31  tlaino

	* [r7286] this was a VERY nasty one (was giving so far (for s and p
	  orbitals ) the right numbers but for a mutual
	  EXACT compensation of errors). The phase of the angular
	  interaction should be
	  the correct one now.. resetting for numerics few regtests
	  (10^-14-10^-11).

2008-04-20 15:32  tlaino

	* [r7285] first bunch of bug fixes for d-orbitals. Bug fix for
	  coefficient sto-6g.
	  Added the possibility to read the factor N (STO-NG) from input.
	  several
	  reset fue to numerics.

2008-04-18 14:58  vweber

	* [r7282] updated the epr module for the new -centers-. activated
	  some regs.

2008-04-18 13:59  vweber

	* [r7281] regs for the new centers and epr

2008-04-18 12:17  vweber

	* [r7280] new possible -centers- for the orbital dependent
	  response. reset few regs.

2008-04-18 10:06  vweber

	* [r7278] few regs with different orbital centers.

2008-04-17 10:11  tlaino

	* [r7274] NEW SE fock matrices construction drivers (major
	  rewriting). Massive cleaning
	  and restructures for d-orbitals. Several regtests resetted.

2008-04-16 15:02  mguidon

	* [r7269] new test type

2008-04-16 13:42  mguidon

	* [r7268] new regtest type

2008-04-16 09:30  vweber

	* [r7266] regs for shift on selected atoms.

2008-04-15 15:02  tlaino

	* [r7264] more on numerics

2008-04-14 06:47  tlaino

	* [r7263] new 1-center fock driver for semi-emprical code

2008-04-13 04:58  mguidon

	* [r7262] Regtests for disk/ram/on-the-fly calulations

2008-04-11 21:11  cjmundy

	* [r7259] Bug fix for screening

2008-04-11 16:31  vweber

	* [r7256] reset some test.

2008-04-11 15:36  vweber

	* [r7253] some cleaning. merged epr/nmr common routines.

2008-04-10 22:58  cjmundy

	* [r7248] reset regtests

2008-04-10 13:17  tlaino

	* [r7245] more numerics

2008-04-10 09:40  tlaino

	* [r7244] Taking out of the SCF the core-core energy/forces
	  interactions for SE. reset
	  few regtests.

2008-04-09 18:42  vweber

	* [r7242] ... well.

2008-04-09 18:19  tlaino

	* [r7241] more numerics..

2008-04-09 17:47  tlaino

	* [r7240] uniforming numerical VS analytical module for computing
	  integral derivatives.
	  Added 1 regtest.

2008-04-09 17:42  vweber

	* [r7239] wrong test on the file (thanks Teo).

2008-04-09 13:34  tlaino

	* [r7238] new integral module: generalization to spd basis set.
	  Reset few SE regtests.
	  Expect few more relevant changes for SE integrals.

2008-04-08 12:47  vondele

	* [r7235] remove untested file

2008-04-08 11:48  vweber

	* [r7234] Reinout: epr update, added a reg and reset the other.

2008-04-04 15:29  tlaino

	* [r7229] update regtestssx

2008-04-04 08:53  vweber

	* [r7226] fix few bugs, starting merging epr/nmr common routines.
	  reset nmr regs.

2008-04-01 18:47  tlaino

	* [r7223] keeping only unique parameters between MNDO and MNDOd.
	  Adding references for
	  all SE methods. Fixing references printout for all methods using
	  the QS section.
	  Additional reference for gapw. MNDOd : validated for element not
	  containing d-orbitals (added more elements for plain MNDO and
	  MNDODd). 1 more
	  regtest.

2008-03-31 20:35  vondele

	* [r7219] improved ray distributed FFT (Juerg)

2008-03-31 19:47  tlaino

	* [r7218] more stuff on d-orbitals (not yet working) for
	  semi-empirical + MNDO-d parameters.
	  Reset 1 regtest due to a missing "dp" in the PDDG parameters.

2008-03-31 04:45  tlaino

	* [r7214] CODATA 2006. reset most of regtests. CODATA 1998 still
	  available through a pre-processing flag.

2008-03-30 16:01  fawzi

	* [r7213] reset for numerical change o non ortho routines

2008-03-29 10:32  fawzi

	* [r7210] numeric changes due to switch of non-ortho routines

2008-03-28 16:11  mguidon

	* [r7204] reset due to numerics

2008-03-27 07:48  vondele

	* [r7195] also test test_02.inp

2008-03-25 11:49  vondele

	* [r7185] a non-ortho distributed testcase

2008-03-23 22:51  tlaino

	* [r7183] new integral driver with few resets due to numerics
	  (10^-12).

2008-03-21 20:15  tlaino

	* [r7181] new keyword to tune the convergence in cell optimization
	  run: PRESSURE_TOLERANCE.
	  added 1 regtest. internal pressure printed also with the
	  information at each
	  optimization step.

2008-03-21 17:42  tlaino

	* [r7179] bug fix: the otuput of the restart file in BFGS and
	  L-BFGS were not sync with
	  the present iteration step. Merged all output routine between all
	  methods and
	  made them more uniform. no further modifications to the
	  BFGS/L-BFGS/CG should be
	  required, modify instead the main output functions (this will
	  make the modification
	  available to all geometry optimizers). few regtests reset.

2008-03-21 08:52  tlaino

	* [r7177] more numerics

2008-03-21 07:09  vondele

	* [r7176] introduce a halo reduction scheme with subpatch exception
	  handling (Fawzi, Matt, Joost). Resets about 400 regtests

2008-03-20 14:14  tlaino

	* [r7173] merging STRIDE and STRIDE_XYZ (no need to have two
	  different keywords): STRIDE
	  can now accept 1 or 3 numbers to specify the stride for the
	  printing of the whole
	  set of cube files.

2008-03-20 11:02  krack

	* [r7171] * cube file output of the total (all-)electron density
	  including the
	  hard part for PAW atoms. Thus only GAPW runs are affected.
	  * doc updated (with caveats), one new keyword: TOTAL_DENSITY
	  * two new regtests added
	  * unit typo corrected in regtest H2O-xrd.inp

2008-03-19 19:32  tlaino

	* [r7168] minor bug fix in line search 2pnt (both geo and dimer).
	  reset few regtests.

2008-03-19 00:29  tlaino

	* [r7165] 2pnt line search for geo_opt in CG. bug fix in 2pnt line
	  search for dimer.
	  Enabling the cell_opt based on MD. added 2 regtests and resetted
	  the ones testing
	  dimer.

2008-03-17 18:02  tlaino

	* [r7159] Cell Optimization algorithm (both at 0K and at finite
	  temperature): the
	  finite temperature algorithm is still partially unimplemented
	  (requires an
	  update for the geometry optimizer utilities, to come in the next
	  days).
	  Added 2 regtests (Teo e Paolo).

2008-03-17 14:23  krack

	* [r7157] * X-ray routine unitized, preparing for trial cube file
	  output of the total
	  electronic density
	  * missing regtest for X-ray diffraction spectrum added
	  * citations updated
	  * bug fix in XRD printout

2008-03-13 22:00  tlaino

	* [r7144] Reorganizing the restart of the SCP. The restart
	  information are now collected in the
	  same file used for the WFN. This avoids possible bugs using
	  multiple force_eval and also
	  make the SCP restart much more coherent with the rest of the code
	  (SCP and WFN are essentially
	  two faces of the same thing). regtests ok.

2008-03-13 14:50  tlaino

	* [r7141] numerics

2008-03-13 14:04  tlaino

	* [r7140] improving the line search for dimer method (if curvature
	  is positive let's move of the
	  maximum allowed step to escape the convex region AFAP.

2008-03-13 10:40  tlaino

	* [r7139] splitting fist regtests

2008-03-12 19:06  tlaino

	* [r7136] bug fix SE analytical gradients (thanks to Diederica for
	  bug report). added 1 regtest.

2008-03-11 15:34  tlaino

	* [r7131] Regtest to test extensively the input pre-processor and
	  the classical correction
	  to DFT calculations (Axel)

2008-03-11 15:11  tlaino

	* [r7129] cleaning script

2008-03-11 14:36  tlaino

	* [r7127] bug fixes for DIMER method (tested on several systems as
	  well as 2D potentials). Added 2 regtests.

2008-03-10 15:59  vondele

	* [r7124] add a rs_pw_transfer test section to the library tests

2008-03-10 13:02  vondele

	* [r7123] cleanup library_tests and regtest it

2008-03-07 13:03  marcella

	* [r7119] pdos extended to unoccupied mos

2008-03-07 09:38  tlaino

	* [r7117] minor fix: allowing gromos topology with CHARMM parameter
	  file (now fully disentangled..
	  you can use gromos topology + charmm paremters and viceversa)

2008-03-06 19:31  tlaino

	* [r7116] Bug Fix (thanks to Marcel Baer for raising the problem)
	  for gromos, connectivity and parmtype
	  have been disentangled (as it was in the original version,
	  deprecated with
	  a recent cleanup). Added 1 regtest covering this feature.

2008-03-06 08:16  vondele

	* [r7108] don't write wfn restart for benchmarks

2008-03-06 07:48  vondele

	* [r7107] return detailed timings for the benchmarks

2008-03-03 11:10  fschiff

	* [r7095] change in numerics

2008-03-02 22:04  tlaino

	* [r7092] added the possibility to have an EXTERNAL_POTENTIAL.
	  Cleaning and Prettifying. added 1 regtest.

2008-02-29 23:31  tlaino

	* [r7083] bug fix

2008-02-29 21:34  tlaino

	* [r7082] fix test_type

2008-02-29 20:08  marcella

	* [r7080] projected dos: it can be computed after each scf
	  performed either with standard diagonalization or with ot

2008-02-29 13:02  fschiff

	* [r7078] splitted vibr.anal. subroutine added several restart
	  possibilities to mode_selective
	  added a new choice for the selected vector (INVOLVED_ATOMS) which
	  allows to look for the
	  mode most localized on the selected atoms, removed preconditioner
	  (it's useless)

2008-02-27 17:58  tlaino

	* [r7071] More pre-processing instruction for the input parser
	  (possibility to define
	  variables and use them within the input; IF construct; PRINT).
	  Added a regtest
	  testing several properties of the pre-processor (Axel)

2008-02-27 17:08  tlaino

	* [r7070] bug fixes (un-nullified pointers and un-initialized
	  variables) for SCP. changed
	  settings for regtests to have faster checkings..

2008-02-27 14:55  tlaino

	* [r7069] cleaning script

2008-02-26 22:40  cjmundy

	* [r7063] Initial regtest suite for SCP

2008-02-26 22:39  cjmundy

	* [r7062] SCP test files

2008-02-26 22:37  cjmundy

	* [r7061] New regtests for SCP

2008-02-26 11:58  tlaino

	* [r7060] bug fix for mutual coexistence of restraints and
	  constraints

2008-02-23 22:05  tlaino

	* [r7051] Possibility to have growing target constraints for
	  collective section (teo and axel).
	  Added 1 regtest. On my way back to zurich..

2008-02-23 17:54  tlaino

	* [r7050] minors: typo in keyword and added the control over the
	  roll loop (introduced the
	  roll_tol keyword)

2008-02-23 01:12  tlaino

	* [r7049] Added a pre-processing capability to the parser (Axel and
	  Teo). It is possible
	  now to include files in the input file of cp2k using the keyword
	  @INCLUDE <FILENAME>.
	  This can be quite helpful for building sort of standard
	  template/libraries of part
	  of the input files (like for the GENPOT feaure) instead of
	  repeting the same amount
	  of lines thousands of times.
	  Possibly other pre processing instructions will follow in the
	  near future..
	  Added 1 regtest.

2008-02-22 17:21  tlaino

	* [r7048] QMMM quadratic walls (Ben Levine). added 1 regtest.

2008-02-19 14:48  marcella

	* [r7028] restart of npe, and rescaling of barostat temperature

2008-02-19 12:06  tlaino

	* [r7026] cell dimensions can now be read from an external file
	  (cp2k native and namd
	  xsc format). 1 more regtest. important: cell print_key does not
	  depend anylonger
	  on the type of ensemble. It can be printed, on request, also
	  during a non NP* ensemble (this is
	  useful for example for post-processing or visualization). Changed
	  the print_level
	  of cell and velocities (default now is high_print_level).

2008-02-19 03:56  tlaino

	* [r7025] Print_key to print temperatures of the different
	  thermostatting regions. Better logical
	  organization of the print_key to print barostat and thermostat
	  energy: have been moved in
	  the barostat and in the thermostat region (these keywords do not
	  make sense in the MD%PRINT
	  since in case of new thermostats or of the already present like
	  shells and coeffs would
	  require a continuous modification of the code.. this is not OO..
	  while having a proper
	  print_key in the thermostat or barostat section makes everything
	  much easier).
	  Cleaned further the velocity verlet (the ensemble MUST be method
	  indipendent!).
	  Possible further splitting in the next commits..

2008-02-17 20:51  marcella

	* [r7024] regtest for npe_i

2008-02-16 07:57  tlaino

	* [r7019] bug fix for reflective walls (both lagrangian and non).
	  reset 1 regtest (thanks
	  to Minghsun and Axel for the help.. and to the lights of broadway
	  that are
	  just amazing at 3 o'clock in the night!)

2008-02-16 02:31  tlaino

	* [r7018] Restoring some of the logic lost with the last changes on
	  thermostats.
	  Specifically (1) thermostat section cannot be created with
	  required=.FALSE. .
	  (2) There's no need to read the same keyword N times. 1 is
	  enough.
	  cosmetics

2008-02-15 17:31  marcella

	* [r7017] added regtests for npe

2008-02-13 17:52  tlaino

	* [r7010] bug fix for MOLECULAR_DIPOLES: last commit on
	  localization broke the calculation
	  of molecular dipoles. Restored. Also:
	  1) bug fix for molecular dipoles for GAPW
	  2) unforming MOLECULAR_DIPOLES to TOTAL_DIPOLE (printed only if
	  explicitly required)

2008-02-07 20:10  tlaino

	* [r6997] bug fix for variable cell in reftraj (energies were not
	  consistent with the
	  ones of the trajectory, now they are..). Assumed the same
	  convention for the
	  name of the keyword specifying file_names. added 2 regtest for
	  reftraj variable cell.

2008-02-07 18:29  marcella

	* [r6996] different stride in x y z

2008-02-06 19:47  tlaino

	* [r6992] topology generator more robust.. introduced the
	  possibility to specify isolated atom
	  in the topology generation and added the possibility to use field
	  81-> of pdb for
	  reading charge (charge_extended) without any problem of number of
	  digits allowed.
	  Added 1 regtest for GENERATE%ISOLATED_ATOMS

2008-02-06 09:48  tlaino

	* [r6989] numerics

2008-02-04 16:40  jgh

	* [r6986] Add additional variation on core energy in NDDO/PM6

2008-02-04 09:46  mguidon

	* [r6979] Added regtests for MCY3

2008-02-03 15:50  tlaino

	* [r6975] PM6 core-core analytical derivatives

2008-02-02 20:45  tlaino

	* [r6972] Enabling the printing of STRESS tensor also during
	  GEO_OPT

2008-02-01 17:38  tlaino

	* [r6953] reset after recent bug fix

2008-02-01 14:16  jgh

	* [r6943] Bug fix in hard core repulsion (PM6/NDDO)

2008-01-31 19:18  tlaino

	* [r6930] reset due to numerics

2008-01-31 11:29  tlaino

	* [r6922] cosmetics and added few regtests for PM6

2008-01-28 12:13  tlaino

	* [r6902] Restart for the Dimer Method (restarting the dimer vector
	  orientation)

2008-01-26 20:30  tlaino

	* [r6894] bug fix

2008-01-26 19:26  tlaino

	* [r6893] Restart for BSSE runs + plus 2 new regtests (BSSE
	  restart)

2008-01-26 15:15  tlaino

	* [r6892] bug fix for backup of print_keys active at different
	  iteration levels during the
	  same run (regtest added).

2008-01-24 19:12  tlaino

	* [r6884] bug fix: cleaning the spurious translational components..

2008-01-24 18:20  tlaino

	* [r6883] making TDDFPT section required

2008-01-24 07:44  vondele

	* [r6879] reset

2008-01-24 00:53  tlaino

	* [r6878] Converting the EACH keyword of the print_key sections
	  into a section and
	  specifying a more easy to use way for the iteration levels. The
	  section
	  EACH constains several keywords each attached to a specific each
	  iteration
	  level (for example the keyword MD that maps the steps of the MD,
	  and so on).
	  This should make more user-friendly how to decide the frequency
	  of a print
	  for each print_key..
	  fixed a bug in the routine deciding if the present iteration
	  level was the
	  right one to print (i.e. in the old version very weird behavior
	  with the
	  keyword EACH was possible). Now it should show the right
	  behavior.
	  Regtests have been properly adapted.
	  Moreover the iteration_info has been fully made consistent with
	  retain/release.
	  This makes impossible (gives an error at run time) to create
	  iteration levels and
	  destroy them randomly or even keep them allocated. They must be
	  destroyed in the
	  inverse order they are created. When adding a new iteration level
	  remember to update also the create_print_key_section properly (if
	  not so a
	  runtime error will pop up..).
	  RESTART keywords have been also specified with the
	  add_last_numeric specification
	  (this was essentially the behavior we had so far, though induced
	  by the bug
	  present in the code, much more clean now).

2008-01-23 13:10  vondele

	* [r6873] system with very small KS matrix

2008-01-22 16:26  mguidon

	* [r6861] Bug fix due to wrong scaling in LSD-LYP

2008-01-22 15:27  vondele

	* [r6858] fix a bug with ghost atoms as pointed out by Matt

2008-01-22 14:46  tlaino

	* [r6857] Dimer Method working with Conjugate Gradients. Added 1
	  regtest. (Luca Bellucci and Teo)

2008-01-22 14:02  tlaino

	* [r6856] few more resets (numerics)

2008-01-22 13:04  vondele

	* [r6855] also sort tasks in the serial case, reset a large number
	  or regtests

2008-01-20 23:25  tlaino

	* [r6833] Dimer Method: first version working with SD. Cleaning and
	  reorganization of the
	  CG section, gopt_para_type. Getting rid of useless variables.
	  Introduced the
	  possibility to have different kind of LS (still not fully
	  implemented). Added
	  1 regtest for Dimer Method with SD. Common message to all geo_opt
	  methods in case
	  of non-convergence. Prettifying.

2008-01-20 10:23  tlaino

	* [r6832] bug fix for HESSIAN print_key (BFGS). Added 2 regtests.

2008-01-16 20:59  vondele

	* [r6821] tighter neighbor bound calculation (2 CPUs are enough to
	  distribute)

2008-01-16 13:21  mguidon

	* [r6816] New regtests for rCAM-B3LYP

2008-01-16 09:59  krack

	* [r6811] * DFT+U method based on Mulliken charges added
	  * New regtest directory with four new regtests for DFT+U method
	  added
	  * New header style readable by Doxygen introduced

2008-01-15 19:17  vondele

	* [r6810] generate collocate/integrate task lists (QS) only once
	  per ionic step

2008-01-15 19:00  tlaino

	* [r6808] bug fix (bug reported by Axel, see [CP2K:579] on google
	  group).

2008-01-15 05:04  vondele

	* [r6807] resets for numerics

2008-01-14 19:20  vondele

	* [r6804] make the rs_grid distribution input tunable (see
	  tests/QS/regtest-gpw-4/H2O-8.inp) for an example.

2008-01-13 09:50  tlaino

	* [r6799] bug fix (valgrind)

2008-01-11 17:09  tlaino

	* [r6796] shortcuts for B3LYP and PBE0 (added 2 regtests).

2008-01-11 12:05  vondele

	* [r6788] Full rewrite of the integrate and collocate routines.
	  Now, distributed realspace grids are the default for QS as well,
	  leading to significant memory reduction and some speedup in
	  parallel.
	  Expect follow-up commits in this area and report problems.
	  Several regtests reset due to numerics.
	  (Matt Watkins and Joost)

2008-01-11 11:57  tlaino

	* [r6787] ... and of course deleting useless keywords..

2008-01-11 11:31  tlaino

	* [r6786] Merging the two localization modules (deleted the old
	  ones and imported the
	  features present in the old one into the new one). Now there's
	  only 1 section
	  controlling the localization of the MOs (LOCALIZE). No regtests
	  resetted. Heavy
	  cleaning of the new localization module. Deleted old structures
	  and converted all
	  IO operations to the new input (direct print_key control).
	  Updated the regtests
	  with the new input. prettify.

2008-01-09 17:57  tlaino

	* [r6784] Here it is: this commit enables the fixing of only 1 or
	  more atomic components
	  instead of the fully atomic position. The default is always fix
	  the full atomic
	  position (you can tune your choice with the keyword
	  COMPONENTS_TO_FIX). Added
	  few regtests and reset few more due to numerics after
	  reorganization of few instructions.

2008-01-07 17:59  tlaino

	* [r6778] Making few regtests faster..

2008-01-07 14:43  tlaino

	* [r6775] Platform to get ready for a CP2K release. Once a method
	  (specified through sections/keywords)
	  is considered to be stable to be included in a CP2K release it's
	  enough to specify
	  for the keyword/section (supported_feature=.true., by default it
	  is false). If not, when
	  testing a release version of CP2K and one tries to access that
	  feature the program
	  will abort.
	  In the next days/weeks there will be few cleaning/setting for the
	  whole input sections
	  in such a way to be ready for the first release of CP2K.

2008-01-03 09:28  vondele

	* [r6769] reset for numerics

2007-12-24 10:01  jgh

	* [r6768] Safeguard bug: parallel runs with equal reference and
	  comp. grids;
	  This may appear for MT Poisson solver with small cutoff
	  enhancement;
	  Changed 5 regtest to avoid triggering bug

2007-12-22 15:25  jgh

	* [r6760] Fix bug from last commit, reset two more tests

2007-12-22 14:22  jgh

	* [r6759] Plane wave grid refactoring: 6th round;
	  pw_grid_setup is only remaining setup routine;
	  redefining pw_grid for MT Poisson solver leads to small numerical
	  changes;
	  34 regtests reset

2007-12-22 00:21  marcella

	* [r6758] problem with the range of state in the localization input

2007-12-21 22:53  marcella

	* [r6757] changed ocalization input

2007-12-21 20:39  marcella

	* [r6756] changed localization input

2007-12-21 08:23  tlaino

	* [r6749] This test cannot be regtested. It would fail
	  continuously. According the load
	  of the machine the number of steps done in 10 secs would be
	  different and this
	  would lead to different numbers.

2007-12-21 07:15  marcella

	* [r6748] print output after shouldstop if required

2007-12-20 15:16  marcella

	* [r6744] too many jacobi iterations

2007-12-20 08:28  marcella

	* [r6741] changed restart file (more iterations)

2007-12-20 08:27  marcella

	* [r6740] deleted input keyword

2007-12-20 06:57  marcella

	* [r6737] cleaned localization input

2007-12-19 15:54  vondele

	* [r6735] code around a bug in the pw_pools, where allocating too
	  many grids from the pool apparently leads to incorrect
	  (uninitialized) energies being returned from the poisson solver

2007-12-19 12:29  tlaino

	* [r6734] Bug fix for element P (AM1 method) (thanks to Minghsun Ho
	  and Axel for the bug report). added
	  1 more regtest.

2007-12-18 17:34  tlaino

	* [r6733] Bug fix (thanks to Rachel Glaves for addressing the
	  problem). one more regtest.

2007-12-18 15:45  tlaino

	* [r6732] bug fix for TEST_TYPES (typo error for recent normal mode
	  checking regtest). Using
	  a parameter for flagging the length of description, so in case
	  we'll need to change it in the
	  future it will be much easier.

2007-12-18 13:35  fschiff

	* [r6730] Mode selctive intensities, and cp_result_type passing
	  information to rep_env

2007-12-18 13:29  fschiff

	* [r6729] *** empty log message ***

2007-12-14 23:48  tlaino

	* [r6720] reordering regtests directories w.r.t. runtime

2007-12-14 16:07  tlaino

	* [r6718] moving STRESS_TENSOR from MD section to FORCE_EVAL
	  section: is the most adapt place
	  for specifying how to compute the stress tensor.

2007-12-14 11:47  tlaino

	* [r6716] Now also FIST behaves as all other methods in CP2K. To
	  access the stress tensor
	  you need to specify the keyword "STRESS_TENSOR" in the MD
	  section. PV_AVA and PV_NUM and
	  others have been deleted. STRESS_TENSOR takes care of them. This
	  is the biggest user
	  change regarding keywords controlling stress tensor.
	  Next commit will make FIST possible skipping the computation of
	  the stress tensor in order
	  to save some cpu time if stress tensor is not needed.

2007-12-14 09:03  vweber

	* [r6715] added reg for EPS_RHO_GSPACE and EPS_RHO_RSPACE

2007-12-13 10:15  vweber

	* [r6713] fixed few bugs and activated epr-regs

2007-12-11 18:39  tlaino

	* [r6708] Modifying the CHARMM FF (input driven) in such a way to
	  reflect exactly the
	  CHARMM convention. This means that force constants of bonds,
	  bends, UB and
	  impropers do not need to be multiplied by 2 anylonger. The
	  documentation has been
	  corrected as well in order to reflect how it is handled in the
	  code. This should
	  avoid possible bugs when people cut and paste CHARMM parameters
	  directly in
	  the input. (the problem was rised by Toon Verstraelen). Input in
	  regtests modify
	  properly. regtest ok.

2007-12-10 21:46  tlaino

	* [r6707] Eval_Interp_Spl3_pbc and Eval_d_Interp_Spl3_pbc: patch
	  for distributed grids (by Reinout Declerck)

2007-12-10 14:41  marcella

	* [r6706] by low catoff with gapw, the collocation of the (hard
	  contributions to) gapw wfn on the
	  real grid for the generation of cube files may fail.
	  The added regtest restarts the calculation from the previous one,
	  but with a higher cutoff
	  so that the writing of cubes can be tested

2007-12-07 13:26  vondele

	* [r6704] comment writing out the cubes for the time being

2007-12-07 12:25  tlaino

	* [r6703] making more stable the spline generation (reset 24
	  regtests) few more FIST regtests OK
	  in single precision.

2007-12-07 06:28  tlaino

	* [r6701] fix most of FIST regtests in single precision (at the
	  moment 530 regtests OK, 244 FAILED).

2007-12-06 00:07  tlaino

	* [r6696] using calcpar for AM1, PM3 and MDNO parameters (this
	  already showed a bug
	  in just 1 parameter of Si). reset most of semi-empirical regtests
	  (10^-6 rel err).
	  Added 1 regtest for PDDG.

2007-12-05 19:14  tlaino

	* [r6694] NEW: Recife Model 1 (RM1). Cleaning further the
	  semiempirical module.

2007-12-05 13:06  vweber

	* [r6688] Reinout Declerck: regs for epr. not activated yet.

2007-12-05 12:27  tlaino

	* [r6686] Restoring commented regtest directories!

2007-12-05 12:14  marcella

	* [r6685] changed xas input due to sources changes, added one
	  regtest for the restart of xas calculations, changed coordinates
	  file name (nh3.pdb) that was not recognized by mac os x because
	  it was equal to NH3.pdb, but for the use of capitals.

2007-12-05 10:53  tlaino

	* [r6682] clean

2007-12-04 09:51  vweber

	* [r6674] added new set of gauges.

2007-12-03 14:59  vweber

	* [r6665] few regs for the different gauges.

2007-12-01 17:48  tlaino

	* [r6657] citing the potential references and adding 1 regtest
	  validating the qmmm module
	  using manybody potential (tersoff)

2007-11-30 17:42  tlaino

	* [r6648] Never convert potatoes into cabbages. More tight control
	  over cp_units. bug fix
	  in cp_unit_release.

2007-11-28 14:26  fschiff

	* [r6641] *** empty log message ***

2007-11-26 17:13  tlaino

	* [r6638] increasing number of test types

2007-11-26 12:43  tlaino

	* [r6636] Using allocatable for dummies arguments is an extension
	  (maybe 200N?) .
	  One of the arguments was passed without the ALLOCATABLE specs and
	  this was giving
	  an error of a non allocated array. Converting the "global" arrays
	  to pointed and
	  keping only the local one as allocatable.
	  
	  Everytime a unit is requested, once the IO is finished the unit
	  must be given back.
	  
	  Molden output cannot be embedded in an if like (IF (ionode)..)
	  this does not guarantee
	  that on a specific machine the output will really be there. Once
	  you've asked for the IO
	  unit you know who will print the info just checking if the unit
	  is > 0 on a local processor.
	  
	  TEST_TYPE 8 does not work because the output is different.
	  Changed the output and added also
	  another TEST_TYPE for this specific run.
	  
	  Strange behavior observed in parallel.

2007-11-26 10:54  mguidon

	* [r6635] Corrected wrong parameters

2007-11-26 10:19  fschiff

	* [r6634] *** empty log message ***

2007-11-26 10:09  jgh

	* [r6632] Refactoring PW grid code: 3rd round;
	  Delete linear interpolation and 2 point finite difference
	  derivatives;
	  Change (and reset) one regtest

2007-11-23 09:02  vweber

	* [r6624] fix problem with small exponent, add a reg and reset few
	  regs.

2007-11-22 11:16  tlaino

	* [r6618] bug fix nonbonded forces for multiple potentials (added 1
	  regtest)

2007-11-21 14:10  vweber

	* [r6613] changed numerics, reset regs.

2007-11-21 12:50  vweber

	* [r6612] enable shift gapw regs with natoms>1.

2007-11-21 11:32  tlaino

	* [r6610] Bug fix by G. Bussi for CSVR thermostat. reset 3
	  regtests.

2007-11-21 11:20  tlaino

	* [r6609] Bug fix FIST neighbot lists when interaction radius is
	  larger than cell size. Reset 62 regtests due
	  to WRONG RESULTS. Fist neighbor lists were rewritten on the basis
	  of the original ones (similar to the
	  QS ones), with identical numerical results between the old and
	  the new version.
	  Keep your eyes opened for QS calculations. I suspect that the
	  same kind of bug is present also in QS NL.
	  The bug was addressed by Toon.

2007-11-21 07:15  tlaino

	* [r6608] fist neighbor lists speed-up: use correct indexes for
	  subcell and cell. resetting 1 regtest (numerics)

2007-11-20 21:21  vondele

	* [r6606] Introduce a new (fully 3D) domain decomposition for the
	  realspace grids,
	  which improves memory usage and/or scalability of classical and
	  DFT
	  parts of the code (Matt Watkins & Joost)

2007-11-17 15:40  tlaino

	* [r6597] Thermostats: general thermostatting regions. for more
	  info see message [CP2K:398] on the CP2K google forum
	  (http://groups.google.com/group/cp2k). Added several more
	  regtests covering the new functionalities.

2007-11-17 11:23  vweber

	* [r6596] disable problematic inputs

2007-11-16 14:20  mguidon

	* [r6594] reset due to numerics

2007-11-15 14:32  vweber

	* [r6589] few regs for sigma.

2007-11-15 10:36  mguidon

	* [r6582] bug in field specification

2007-11-15 09:56  vondele

	* [r6581] another reset

2007-11-14 15:55  jgh

	* [r6580] Improved electrical moments, 2 new regtests

2007-11-14 14:48  tlaino

	* [r6579] re-enabling

2007-11-14 13:19  vondele

	* [r6578] make the calculation of max radius more tight, and more
	  correct in the case of non-orthorhombic grids.
	  If this triggers an 'called with radius too large' error message,
	  send me a testcase. Passes regtest (with a few resets due to
	  numerics).

2007-11-12 17:12  tlaino

	* [r6577] re-enabling

2007-11-12 17:07  vondele

	* [r6576] don't check for unimplemented features

2007-11-12 16:41  tlaino

	* [r6575] re-enabling

2007-11-12 16:38  vondele

	* [r6574] don't check for unimplemented features

2007-11-12 16:12  tlaino

	* [r6573] re-enabling

2007-11-12 16:09  vondele

	* [r6572] don't check for unimplemented features

2007-11-12 15:41  tlaino

	* [r6571] re-enabling

2007-11-12 15:39  vondele

	* [r6570] don't check for unimplemented features

2007-11-12 15:17  tlaino

	* [r6569] re-enabling

2007-11-12 15:10  vondele

	* [r6568] don't check for unimplemented features

2007-11-12 15:09  tlaino

	* [r6567] re-enabling

2007-11-12 15:08  vondele

	* [r6566] don't check for unimplemented features

2007-11-12 14:57  tlaino

	* [r6565] re-enabling

2007-11-12 14:52  vondele

	* [r6564] don't check for unimplemented features

2007-11-12 13:26  tlaino

	* [r6563] re-enabling

2007-11-12 13:11  vondele

	* [r6562] don't check for unimplemented features

2007-11-12 13:05  tlaino

	* [r6561] re-enabling

2007-11-12 13:03  tlaino

	* [r6560] *** empty log message ***

2007-11-12 13:02  tlaino

	* [r6559] is this democracy?

2007-11-12 12:44  vondele

	* [r6558] don't check for unimplemented features

2007-11-12 12:23  tlaino

	* [r6557] These were not unimplemented features.. they have to be
	  considered bugs, so please
	  regtest them until we won't provide a patch!

2007-11-12 12:12  vondele

	* [r6556] don't check for unimplemented features

2007-11-12 10:14  tlaino

	* [r6554] re-enabling failing regtests

2007-11-12 09:25  vondele

	* [r6552] do not try to run regtests that test unimplemented
	  features

2007-11-12 00:21  tlaino

	* [r6550] (1) updating for all geometry optimizer the dump of
	  information when converged.
	  (2) BFGS: broadcast is NOT necessary. gradients are correct on
	  all processors and not only on master!
	  (3) common function to print trajectory (enabled all possible
	  trajectory formats, before it was available only xyz!),
	  the printing of the trajectory now is exactly the same as within
	  the MD module. reset regtest due to the new introduced
	  energy calculation at the converged geometry. added 1 with FORMAT
	  DCD for trajectory.
	  Cleaning the geo modules.

2007-11-10 19:47  tlaino

	* [r6548] Getting metadyn forces out of
	  force_env_calc_energy_forces (now metadyn belongs completely to
	  the MD module)..
	  Rewriting the WALLS in metadynamics (structure and the way they
	  influence the metadynamics). adding QUADRATIC and GAUSSIAN walls.
	  bug fix REFLECTIVE walls for non-lagrangian metadynamics.
	  resetteg metadynamics regtests (due to the right counter of the
	  metadyn steps
	  compared to the MD steps, before it was implicitely wrong).
	  adding 5 new one testing walls.

2007-11-09 14:23  tlaino

	* [r6543] possibly zeroing the angular velocity when random
	  velocity are applied and no
	  periodic boundary conditions present (Toon). Added 6 regtests.

2007-11-08 20:34  vondele

	* [r6541] two more numerics

2007-11-08 20:07  tlaino

	* [r6540] more reset for automatic regtester

2007-11-08 15:29  tlaino

	* [r6538] heavy cleaning/rewriting of the md and md_util module
	  (Toon Verstraelen and Teo). reset due to numerics of 3 regtests.

2007-11-07 14:01  vondele

	* [r6533] bug fix for perdew zunger local correlation

2007-11-07 09:46  tlaino

	* [r6531] Bug: the poisson solver NONPERIODIC for the MM/DFTB
	  contains a bug. Just added a stop
	  when one tries to use it in MM/DFTB calculations. 4 regtest
	  failing (2 old + 2 newly added that
	  can be useful to debug, since the energy of an isolated charge +1
	  must be zero). the fixing
	  will have a low priority.

2007-11-06 15:24  mguidon

	* [r6529] New input structure

2007-11-02 15:48  tlaino

	* [r6524] centering

2007-11-02 12:25  vondele

	* [r6522] cube output also for non-orthorhombic cells and
	  distributed grids (Matt Watkins & Joost)

2007-11-01 16:25  tlaino

	* [r6521] More numerics after the bug fix for non-orthogonal
	  distributed grids

2007-11-01 12:44  vondele

	* [r6520] bug fix distributed non-orthorhombic grids (Matt Watkins
	  & Joost)

2007-10-31 17:47  tlaino

	* [r6518] Enabling PIMD with all possible kind of energy/forces
	  evaluations.. added 1 regtest. resetted other due to numerics
	  after the last modifications to md_ener

2007-10-31 11:35  marcella

	* [r6515] bug fix in comvel_control

2007-10-31 10:33  marcella

	* [r6513] very small difference due to numerics

2007-10-30 11:31  marcella

	* [r6510] nve + shell Thermostat: add the thermostat energies to
	  constant

2007-10-29 06:57  marcella

	* [r6502] More options for reftraj

2007-10-29 06:56  marcella

	* [r6501] more options for reftraj

2007-10-29 06:54  marcella

	* [r6500] thermostat of the shell available also with nve ensemble

2007-10-25 19:40  vondele

	* [r6490] remove meaningless zeros

2007-10-24 15:29  mguidon

	* [r6478] reset due to optimizations

2007-10-24 10:24  mguidon

	* [r6475] reset due to compression

2007-10-18 16:30  tlaino

	* [r6457] getting rid of few useless preprocessing instructions
	  from source files..
	  separating output from qs_core_hamiltonian and just indenting
	  properly..
	  cosmetics around..

2007-10-18 07:49  vondele

	* [r6452] change GEO_OPT section layout, putting method specific
	  options in their own section.

2007-10-17 21:16  tlaino

	* [r6449] reset 1 regtest due to numerics after my last commit
	  (pops up only with some compilers)

2007-10-16 16:16  tlaino

	* [r6442] BUG fix for GAPW + GPW_TYPE.. now it works.. added a
	  regtest. Cleaning the
	  modules: atomic_kind_types and soft_basis_set.

2007-10-15 15:39  fschiff

	* [r6436] *** empty log message ***

2007-10-12 23:56  tlaino

	* [r6429] OMP for full cp2k (Ben Levine). full regtest passes (with
	  few instability problems
	  for regtests UKS-NMR and few of DDAPC). together with a weekly
	  valgrind regtest
	  there will be also another regtest to check that OMP version will
	  be preserved
	  through developments..

2007-10-11 22:11  tlaino

	* [r6425] CSVR thermostat enabled and working.. added several
	  regtests covering all the
	  possibility of usage of the new thermostat (particles, KG coeffs,
	  shells, barostat)..
	  Finally: LAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAND!..

2007-10-11 13:45  marcella

	* [r6423] restart for the SHELL%NOSE%THERMOSTAT

2007-10-09 11:40  tlaino

	* [r6418] Removing useless info from simpar.. no need to have
	  information stored about
	  thermostat in the simulation parameter type.. renaming
	  nhc_mapping into a more
	  consisten filename.. adding two more files for CSVR thermostat..
	  Due to numerics
	  1 reset..

2007-10-08 19:34  tlaino

	* [r6417] Grouping more structures common to different kind of
	  thermostats.. reset 1 regtest
	  due to numerics.. removing other useless pieces of code..

2007-10-05 18:42  tlaino

	* [r6413] bug fix save_mem with geo_opt

2007-10-05 18:16  tlaino

	* [r6412] Molecular or massive thermostats are not allowed with
	  intermolecular constraints. Bug Fixed 2 regtests.
	  Added a stop in such cases.

2007-10-05 14:26  tlaino

	* [r6411] Common initialization for particles and shell.. adding
	  one more regtest for
	  REGION molecule for shell and resetting one regtest from the last
	  commit.

2007-10-04 15:20  tlaino

	* [r6410] add test type..

2007-10-04 08:42  marcella

	* [r6409] regtests for the monitoring of the temperature of each
	  kind

2007-10-02 10:05  krack

	* [r6401] add missing tidy script to regtest dirs

2007-09-28 15:34  mguidon

	* [r6394] New input structure.

2007-09-28 15:06  vondele

	* [r6391] adding input files

2007-09-28 13:44  vondele

	* [r6390] add a master-slave mode for doing farming.
	  This improves load balance in the case where jobs of unequal
	  lenght are being processed.
	  Allow for dependencies between jobs in a farming run.

2007-09-28 13:02  tlaino

	* [r6388] Array of SUBSYS: RAAAAAAAAAAAAUS!..

2007-09-27 15:01  tlaino

	* [r6384] Splitting md_run and grouping similar pieces of code.
	  getting rid of different ways of
	  computing kinetic energy. 1 test resetted for parallel runs due
	  to numerics.

2007-09-27 10:41  mguidon

	* [r6382] Removed beause MC no longer available

2007-09-27 10:40  mguidon

	* [r6381] Removed one test because MC not available any more

2007-09-26 16:40  mguidon

	* [r6378] restart due to load balance

2007-09-26 15:23  vondele

	* [r6375] rename GEOOPT section in GEO_OPT (consistent with
	  RUN_TYPE GEO_OPT)

2007-09-26 14:02  vondele

	* [r6371] IMPORTANT: change in FFT library selection and setup,
	  these can affect total energies significantly if you have been
	  using an FFT library different from FFTSG. All FFT libraries now
	  use by default the same grids, meaning that total energies now
	  become 'independent' from the FFT library selected (and equal to
	  FFTSG results, but with the extra speed that comes from using
	  more optimised libraries). For simulations that need capabilities
	  beyond the default FFTSG grids or that need to reproduce old
	  results, use EXTENDED_FFT_LENGTHS. Furthermore, FFTW is now the
	  default for PREFERRED_FFT_LIBRARY. If PREFERRED_FFT_LIBRARY is
	  not available, FFTW is tried first, and FFTSG is used as a
	  fall-back. The distinction between FFTW2 and FFTW3 on the
	  input-file level is gone. No regtests require reset if FFTW was
	  not linked into the code (otherwise the number depends on having
	  either FFTW2 or FFTW3 linked in).

2007-09-26 12:30  tlaino

	* [r6369] numerical error for NAG compiler only due to
	  reorganization of thermostats

2007-09-26 12:28  tlaino

	* [r6368] Reorganizing thermostat and barostat - PART 1. For a
	  complete description see message:
	  "THERMOSTATs - PART 1" on cp2k google group.

2007-09-24 14:28  tlaino

	* [r6367] just another one to reset..

2007-09-24 13:58  vondele

	* [r6366] fix a (serious) bug in the generation of the initial
	  velocities, i.e. use proper mass-weighting (provided by T.
	  Kuehne). Reset 276 regtests

2007-09-23 05:00  vondele

	* [r6361] trigger rebuild

2007-09-22 13:23  vondele

	* [r6360] make EXTRAPOLATION PS, EXTRAPOLATION_ORDER 3 the default
	  (101 resets)

2007-09-22 08:20  vondele

	* [r6359] make map_consistent the default, reset 302 regtests

2007-09-20 09:04  vondele

	* [r6354] change in wfn restart: if wfn_restart_file_name is not
	  set, restart from the file generated by the wfn restart print key
	  (which can be the default one). All regtests, with modifications
	  to the input, passing.

2007-09-19 21:45  tlaino

	* [r6353] adding a check for possible user errors in input file in
	  specifying the configurations

2007-09-19 18:41  tlaino

	* [r6352] Making more general the bsse calculation. possibility to
	  specify charge and
	  multiplicity for the different combinatorial combinations giving
	  contribution
	  to the counterpoise correction. Added a regtest provided by Chris
	  Adriaanse
	  testing the new feature. Resetting two regtest from the last
	  commmit on
	  the FIST neighbor lists.

2007-09-19 11:07  tlaino

	* [r6351] New memory distribution for FIST neighbor lists. 2
	  regtests resetted due to
	  numerics (10^-14).

2007-09-18 18:25  vondele

	* [r6348] add reference

2007-09-15 10:06  tlaino

	* [r6344] [CP2K:240] Introducing a RESTART_DEFAULT that controls
	  the default value for all restartable
	  quantities.. The specification of a single RESTART_qnty overrides
	  the default value.. totally
	  clear for users..

2007-09-14 05:42  tlaino

	* [r6341] Guillaume and Axel: string too short. avoiding
	  segmentation faults on some
	  platforms. Resetting due to numerics (last change on
	  preconditioner) .

2007-09-13 20:45  vondele

	* [r6340] make the preconditioner more robust with respect to very
	  bad initial guesses

2007-09-13 14:37  vweber

	* [r6339] ... and the dirs file.

2007-09-13 14:35  vweber

	* [r6338] added few regs for on the fly-l1 minimization and
	  preconds.

2007-09-11 14:22  mguidon

	* [r6334] reset due to new screening

2007-09-06 14:38  vondele

	* [r6330] silent print level in parallel

2007-09-05 19:45  vondele

	* [r6328] fix a case of uninit charge in dump_psf

2007-08-31 17:25  tlaino

	* [r6322] Extending EXCLUDE_QM and EXCLUDE_MM to all type of
	  constraints. Adding warning
	  when molname is not defined. Adding warning if
	  temperature_tolerance is ON .
	  Adding 8 more regtests for all constraints and both exclude
	  possibilities.

2007-08-30 18:40  tlaino

	* [r6320] bug fix thermostat (nvt) with fixed atom constraints (now
	  it works both with global and molecule NHCOPT option): resetted 2
	  regtests added 2 new.

2007-08-28 13:13  tlaino

	* [r6315] fixing input references..

2007-08-23 15:00  vondele

	* [r6308] fix lsd bug

2007-08-18 21:03  tlaino

	* [r6306] Bug fix for SE analytical derivatives when TAPER was ON.
	  Bug fix for SE-QMMM: never
	  switch on the TAPER function.. added 1 regtest

2007-08-18 14:34  tlaino

	* [r6305] Bug fix for RESTART keyword.. Bug fix for restart
	  metadynamics.. resetting few regtests of metadynamics..

2007-08-17 12:08  tlaino

	* [r6301] Bug fix in restart Metadynamics.. Bug fix in
	  restart_history (avoiding the proliferation
	  of numerous restart files for QS MDs).. reset 2 regtests added 3
	  more..

2007-08-17 08:10  vondele

	* [r6300] added a new SIC method, explicitly on a set of orbitals
	  (Chris Adriaanse & Joost)

2007-08-17 04:54  vondele

	* [r6297] typo

2007-08-16 17:18  tlaino

	* [r6293] QMMM walls..

2007-08-15 05:08  vondele

	* [r6287] change the default ewald alpha to 0.35A^-1. Only a number
	  of DFTB regtested used the 'wrong' old default, these have been
	  reset.

2007-08-15 01:57  vondele

	* [r6286] check gmax

2007-08-14 20:35  vondele

	* [r6284] provide explicit gmax default values for ewald methods
	  that require them

2007-08-13 22:53  tlaino

	* [r6283] new syntax for mapping section of free energy methods..
	  fixing info for dumping
	  particles info for several methods.. added 1 regtest..

2007-08-13 19:24  vondele

	* [r6282] specify restart filename

2007-08-13 14:53  vondele

	* [r6281] parse 1E-7 as a real number

2007-08-10 18:28  tlaino

	* [r6277] BASIS section and POTENTIAL section in KIND section. now
	  information on basis sets
	  and potentials can be directly put in the input file.. since now
	  they will always
	  be present in the .restart file. added 1 regtest. regtest OK.

2007-08-10 14:12  mguidon

	* [r6274] reset due to pbc

2007-08-10 11:11  jgh

	* [r6272] accomodate new RESTART convention

2007-08-10 11:02  jgh

	* [r6271] Accomodate new PRINT%RESTART input structure

2007-08-09 15:56  tlaino

	* [r6270] RESTART of the wavefunction becomes a print_key. fully
	  support available only for QS.
	  no regtest reseted. Added also a RESTART_HISTORY print_key in the
	  same spirit of the
	  restart print_keys of the motion section. A small problem only
	  present in pint_types.F
	  (see e-mail sent to the group) but I warned already Fawzi about
	  that.

2007-08-07 18:57  ikuo

	* [r6267] Add support to read in velocity for G96 format. [mbaer]

2007-08-07 15:43  hforbert

	* [r6266] bug fix in normal mode pint md

2007-08-07 09:14  tlaino

	* [r6261] adding units to keywords in SPLINE section.. modified
	  properly regtests.. no resetting..

2007-08-07 08:14  tlaino

	* [r6260] Improved the tersoff algorithm (making it linear scaling
	  w.r.t. the definition of
	  cutoff parameter (useful for multiple_potentials)).
	  Retrieving the original pair_potential and deleting the newly
	  introduced
	  pair_potential type. Most of new potentials type can be obtained
	  with the GENPOT potential (even piecewise defined functions).
	  Only types that
	  cannot be created with GENPOT can be introduced in FIST.
	  Adding potentials increases the work load for maintaining that
	  part of the code.
	  The idea is to keep it light and flexible.

2007-08-06 09:24  tlaino

	* [r6257] Units for RMIN and RMAX.. 1 reset

2007-08-06 08:22  tlaino

	* [r6256] FIST: nonbonded interactions can now be defined with
	  piecewise functions! added regtest..

2007-08-05 07:56  tlaino

	* [r6255] bug fix GROMOS: uninitialized variables..

2007-08-04 21:48  tlaino

	* [r6254] Bug fix for BMHFT potential.. splitting GAPW regtests for
	  valgrind.. resetting 1 regtest..

2007-08-04 15:22  tlaino

	* [r6252] Multiple-potential: heavy rewriting of the
	  pair_potential.. rewriting of the manybody (now
	  pair contribution are treated as a pair_potential and not within
	  the manybody part)..
	  The Multiple-potential enables the specification of nonbonded
	  potential in an additive way
	  overlapping several different functional forms.. Regtest OK!..
	  added few more examples...
	  General cleaning especially for the manybody part and the
	  pair_potential terms..

2007-08-03 22:46  ikuo

	* [r6251] test for GROMOS connectivity and force field. [mbaer]

2007-08-03 22:44  ikuo

	* [r6250] Regtest for GROMOS connectivity and force field. [mbaer]

2007-08-02 23:56  marcella

	* [r6248] shell model: massive nose thermostat

2007-08-02 21:01  marcella

	* [r6246] shell model: nose thermostat for core-shell motion

2007-07-27 11:42  tlaino

	* [r6238] bug fix.. resetting regtests..

2007-07-26 22:07  marcella

	* [r6234] thermostat for the core-shell motion

2007-07-26 17:17  ikuo

	* [r6230] Add regtest for dist colvar xyz component [M.Baer]

2007-07-23 20:20  tlaino

	* [r6224] Introduced the KINDS_FROM and KINDS_TO in the
	  COORDINATION colvar section. Possibility
	  to define coordination using atomic KINDS. 1 more regtest added..

2007-07-23 15:46  tlaino

	* [r6223] adding a REFTRAJ section (possiblity to specify the
	  filename and whether you want
	  energy computed or not on the external trajectory (at the moment
	  supported only xyz
	  format)). Added an iteration level to the metadynamics and
	  corrected the ugly
	  way of outputting HILLS. Added two more regtests on REFTRAJ.

2007-07-19 16:49  tlaino

	* [r6214] Clarifying error statement and bug fix for
	  clean_intra_force for bends (reset 1 regtest)

2007-07-16 13:49  tlaino

	* [r6204] Removing SAVE variables NP* ensemble and few other
	  places.. removed empty file from regtest

2007-07-13 11:16  vondele

	* [r6199] bug fix for npt_f restarts

2007-07-12 22:15  tlaino

	* [r6197] Cleaning the qs_scf_post module.. few IO bug fixes..
	  introducing also the
	  possibility to have the wannier centers as in CPMD in
	  IONS+CENTERS format..
	  These can be dumped in xyz/dcd/atomic... added a regtest..

2007-07-11 20:40  vondele

	* [r6196] nptf

2007-07-11 17:46  vondele

	* [r6194] added a regtest-nonortho

2007-07-05 20:19  vweber

	* [r6184] added few regs for OT/IRAC

2007-07-05 16:31  tlaino

	* [r6180] Shell Model : few more bug fix (in nonbonded and
	  electrostatics).. now working..
	  added few more debugging regtests and reorganized all
	  shell-models input files
	  in a new directory (teo & marcella)

2007-07-02 21:51  vweber

	* [r6175] updated the IRAC algorithm: matrix multiply count is now
	  optimal, added a Cholesky and Lowdin orthogonalization functions.
	  updated the regs as well.

2007-07-02 13:53  tlaino

	* [r6173] just cosmetics...

2007-07-02 13:16  mguidon

	* [r6172] pbc test

2007-07-02 07:41  tlaino

	* [r6170] Some cleaning..

2007-07-02 00:46  tlaino

	* [r6169] Bug fix for NP* runs mixed_env.. Bug fix for general NP*
	  and NVT : making sections
	  BAROSTAT and NOSE non-optional.. this means that in NP* and NVT
	  runs the header of the
	  BAROSTAT or NOSE must always be present (default values can
	  always be used)..
	  this avoids possible bugs when using in cascade restarts produced
	  with MD with
	  different ensembles..
	  added one more regtest for restart mixed_env NPT..

2007-06-28 13:08  vondele

	* [r6168] reset

2007-06-28 08:05  vondele

	* [r6167] dftb bug fix

2007-06-25 10:33  tlaino

	* [r6166] reorganizing the most time-consuming regtests
	  directories.. load balance..
	  please avoid to fill one directory with many regtests.. consider
	  instead the creation
	  of a new directory..

2007-06-24 08:35  tlaino

	* [r6165] Optional unique spline generation for LJ. Cleaning and
	  rewriting the setup of
	  pair_potential splines. bug fix for shell-modell cutoff of
	  electrostatics..
	  Cosmetics. Few regtests resetted.

2007-06-21 14:51  vweber

	* [r6164] added few regs for uks-nmr and uks-chi

2007-06-18 15:57  marcella

	* [r6158] regtest for the mixed buckingahm morse nonbonded pair
	  potental

2007-06-18 11:10  vweber

	* [r6156] need to reset those guys due to the changes in linres
	  convergence.

2007-06-15 11:47  marcella

	* [r6153] optional deallocations of some input sections to save
	  some memory with large systems

2007-06-14 10:11  vweber

	* [r6151] Didnt access the right field, fixed now.

2007-06-14 09:46  vweber

	* [r6150] ... the dir file.

2007-06-14 09:43  vweber

	* [r6149] A few regs to check the chi. The gapw ones are not
	  activated yet (some memory leaks).

2007-06-12 00:08  tlaino

	* [r6143] bug fix in fist_debug (we need to update the neighbor
	  lists when computing
	  the numerical stress tensor..) and cleanings.. reset 1 newly
	  added regtest
	  in order to avoid to compare a null energy..

2007-06-11 19:59  tlaino

	* [r6142] bug fix for generate (when two hydrogens are connected
	  each other) (Toon)

2007-06-09 13:15  vondele

	* [r6138] test sic with just energy

2007-06-08 23:59  tlaino

	* [r6136] bug fix for fist_debug and added a regtest FIST DEBUG

2007-06-08 12:23  vweber

	* [r6135] added a missing * for the 6-31g**

2007-06-08 11:25  jgh

	* [r6133] Adapt input to new options

2007-06-07 15:27  tlaino

	* [r6132] Cleaning pair_potential routine and type and bug fix in
	  the 0 of the electrostatic pot on spline
	  for shell_model. reset 1 regtest

2007-06-07 11:54  jgh

	* [r6130] move routine to qmmm_pw_grid causes small numerical
	  change

2007-06-05 22:20  tlaino

	* [r6124] Three pigeons with one bean: Bug fix for PBC in coorect
	  bondend electrostatics both
	  energy/forces and virial.. Major rewriting of the routine and
	  heavy cleaning.. Bug
	  fix in stress tensor for shell models (was missing the
	  contribution from shell_i//core_i)..
	  Added two more regtests to check that PBC will be preserved since
	  now on..
	  Resetted several regtests due to numerics (and to the bug fix for
	  the shell model)

2007-06-05 16:35  tlaino

	* [r6123] resetting numerics only for regtest online.. not showing
	  locally..

2007-06-05 10:34  tlaino

	* [r6118] Patching the point in colvar (introducing the possibility
	  to have different
	  weights) (Patch by Rodolphe Vuilleumier). added new regtest.

2007-06-04 22:21  tlaino

	* [r6116] bug fix for full periodicity (problem pointed out by
	  Joost).. Bug fix in the
	  stress tensor for internal forcefields (bonds, angles,
	  torsions).. were not
	  PBC friendly.. resetting 1 regtest and added a new one checking
	  we are really
	  fully periodic.

2007-06-04 17:11  tlaino

	* [r6115] Accepting patch of Toon [CP2K:119] about the exclusion
	  lists vs periodic replicas.. added a new regtest

2007-05-30 15:12  mguidon

	* [r6110] Reset due to screening

2007-05-30 11:26  mguidon

	* [r6109] New regtests for RESTART with nmo = 0

2007-05-30 08:17  vondele

	* [r6107] deal with zero occupied states

2007-05-29 12:52  mguidon

	* [r6103] New regtests for LSD HSE

2007-05-29 09:49  tlaino

	* [r6101] Bug fix in restart for fixed atoms when atoms are on
	  different kind of molecules..
	  added two more regtests.

2007-05-28 18:23  vweber

	* [r6100] ... and this one too.

2007-05-28 18:21  vweber

	* [r6099] Added regs for the NICS calculations.

2007-05-28 12:23  vweber

	* [r6097] Reset went fine. Set it back to default.

2007-05-28 12:20  vweber

	* [r6096] Reset went fine, back to default.

2007-05-27 21:48  vweber

	* [r6095] Reset nmr regs due to a change in how the chemical shifts
	  are computed.

2007-05-27 21:47  vweber

	* [r6094] Regs for the new OT/diis.

2007-05-27 11:21  tlaino

	* [r6088] Added a rescale_forces section for bad starting
	  geometries.. new regtest..
	  changes NMR regtest -> too slow for NAG and memcheck

2007-05-23 21:40  vweber

	* [r6083] The nmr regs.

2007-05-23 21:21  vweber

	* [r6082] This nmr-test checks the PBC.

2007-05-23 21:12  vweber

	* [r6081] First regtest for nmr! Mainly check minimization
	  keywords.

2007-05-22 14:18  vondele

	* [r6076] added screening on the density matrix for the forces

2007-05-22 13:16  mguidon

	* [r6074] New regtests for HSE hybrid functional

2007-05-20 11:53  tlaino

	* [r6072] bug fixes for target values in constraints/restraints..
	  bug fix when using fixed atoms
	  together with colvar.. added a new regtest..

2007-05-19 20:06  vondele

	* [r6071] added separate screening for the forces and use new
	  defaults

2007-05-18 20:17  vondele

	* [r6067] more accurate screening taking contraction into account

2007-05-12 15:39  jgh

	* [r6052] New tests OT+Preconditioner

2007-05-12 14:16  jgh

	* [r6051] reset test

2007-05-12 13:54  tlaino

	* [r6050] restoring the hfx and hybrid regtests

2007-05-12 13:34  tlaino

	* [r6049] printing biased and weighting energy for alchemical
	  change free energy calculations.
	  1 more regtest.

2007-05-12 13:00  jgh

	* [r6047] New regtests for DFTB restart and MO printing

2007-05-10 17:12  tlaino

	* [r6042] added TEST_FILES_RESET

2007-05-10 14:17  vondele

	* [r6041] valery weber: add regtest for refine and localize

2007-05-10 13:32  tlaino

	* [r6040] changing the order of the executed regtests.. better load
	  balancing on the basis of
	  g95 sopt execution.

2007-05-09 09:29  tlaino

	* [r6035] bug fix BFGS + restraints.. added regtest

2007-05-08 17:50  tlaino

	* [r6032] Making the sub_force_eval really parallel for mixed_env..
	  all defined sub_force_eval
	  can be run in parallel, exactly like the replica_env.. added one
	  more regtest for
	  group_partition ..

2007-05-07 22:15  ikuo

	* [r6031] Move argon_nph_plastic.inp to argon_msst.inp
	  Add argon_msst_damped.inp

2007-05-07 20:08  vondele

	* [r6030] added usage hint

2007-05-07 18:14  ikuo

	* [r6029] Files not updated. Check regtest examples for new MSST
	  examples.

2007-05-06 23:58  tlaino

	* [r6026] Virial for mixed_env.. enabling the use of NP* ensemble
	  for mixed force eval calculations..
	  removing old stuff and cleaning.. new regtest for NPT mixed force
	  eval..

2007-05-06 17:00  tlaino

	* [r6022] Trying to make a little bit more logical the behavior of
	  pv_availability..
	  It was always set to .false. even fot methods like FIST that
	  normally have
	  the stress tensor.. more dangerous was the fact that you may have
	  requested
	  an NPT run for a method that had no virial and the run was
	  smoothly going through..
	  This has been now changed. If virial is not available the job
	  stops. One
	  may decide to force the run switching on the keyword PV_AVA..
	  Added a regtest for QS and NPT_I (just to check the calculation
	  of the virial for QS)

2007-05-05 20:21  vondele

	* [r6021] added cost model for the 2d distribution for HFX memory
	  use, including sparsity.

2007-05-05 13:41  tlaino

	* [r6020] Removing unused files from the regtests directory..
	  seasons' cleanings..

2007-05-05 13:06  tlaino

	* [r6019] Improving load balance for 16ple parallel nag sdbg
	  regtest.. -> 7 mins completed..
	  some cleaning of duplicated files..

2007-05-05 09:22  tlaino

	* [r6017] Heavy cleaning of the force_field pack.. introducing the
	  possibility to skip both
	  nonbonded and nonbonded14 and keeping only internal FF. Added two
	  new regtests
	  (computing only internal FF)

2007-05-04 20:47  tlaino

	* [r6016] bug fix for stress tensor with tersoff.. modified a
	  regtest (from 3 md to 10 md steps) since
	  this bug was introduced recently and it was passing through the
	  regtest (3 md steps not enough?! )

2007-05-04 16:46  tlaino

	* [r6014] Moving not up2date files to the Attic.. they were in the
	  old input style..

2007-05-04 10:48  vondele

	* [r6011] further resets needed for para distribution

2007-05-03 21:09  tlaino

	* [r6010] bug fix for FE AC.. added regtest.. some cosmetics..

2007-05-03 15:26  ikuo

	* [r6009] example for hydronium colvar (Marcel Baer)

2007-05-03 14:53  fschiff

	* [r6008] tests for Becke constraint

2007-05-03 07:18  tlaino

	* [r6004] check POTENTIAL ENERGY reference for new meta input

2007-05-03 06:52  tlaino

	* [r6003] This means that before committing the regtest was NOT
	  even run..

2007-05-02 22:04  marcella

	* [r6002] additional regtest for shell model

2007-05-02 16:46  tlaino

	* [r5999] Bug fix in the extended lagrange metadynamics.. Inserted
	  also a TEMP_TOL parameter
	  and added a new regtest.

2007-05-01 19:03  vondele

	* [r5994] improve parallel 2d particle distribution for QS. Use
	  monte carlo annealing to globally optimize distribution, and
	  introduce different cost models. 50 per
	  cent QS speedup in best case. Reset a number of regtests due to
	  numerics introduced by different particle orderings.

2007-04-28 14:25  tlaino

	* [r5986] Added regtest

2007-04-28 13:59  tlaino

	* [r5985] Core of the FE-PQA: general mapping in force_env mixed..
	  added new regtest

2007-04-27 21:13  ikuo

	* [r5983] Reset due to smearing in qparm colvar

2007-04-24 12:41  fawzi

	* [r5972] reset test due to e2 correction

2007-04-24 11:10  jgh

	* [r5970] Reduce test size for SDBG version testing

2007-04-23 20:57  ikuo

	* [r5966] Reset due to bug fix in force for qparm

2007-04-23 15:57  jgh

	* [r5964] Reduce test size, add forgotten file

2007-04-23 15:51  vondele

	* [r5963] added a library of molecularly optimized basis functions

2007-04-20 19:21  jgh

	* [r5962] Regtests for DFTB

2007-04-20 12:38  vondele

	* [r5960] additional test for coeff

2007-04-19 21:29  tlaino

	* [r5958] more and more closer to FE-PQA: empowering the MOL_SET
	  feature.. now it is
	  possible define a single molecule with PSFs of fragments and
	  explicitly declaring
	  the further terms.. This required a reorganization both of the
	  input sections (sorry about that guys!!)
	  but also in the code handling the reading and post_process of PSF
	  info.
	  Few regtests added and changed the syntax of MOL_SET in MC
	  regtests.
	  Added also a preliminary section of the new free energy
	  method(not working yet).

2007-04-19 17:46  ikuo

	* [r5957] update docs for input

2007-04-17 18:47  fawzi

	* [r5952] fixing filename

2007-04-17 11:14  tlaino

	* [r5949] consistent restart for mixed_env (on the basis of the
	  real subsys defined)..
	  inserting an accurate way of computing the derivative of compiled
	  functions.
	  regtest ok..

2007-04-16 21:26  tlaino

	* [r5948] One step more towards FE-PQA: General mixing for
	  multiple_force_env..
	  you can specify exactly as for the general potential
	  a mathematical expression mixing the two or more force_eval.
	  Keeping the one implemented
	  as special cases though they could be reproduced exactly with the
	  general mixing..
	  regtest ok .. added one..

2007-04-16 12:55  tlaino

	* [r5947] handling subsystem coherently with the keyword
	  multiple_subsys..
	  Generalizing mixed_force_env to several force_eval and not just
	  two..
	  regtest ok.

2007-04-16 06:15  vondele

	* [r5946] more force env mixing flavours

2007-04-15 22:07  tlaino

	* [r5942] Mainly getting ready for FE-PQA: (1) A more logical setup
	  for multiple_force_eval..
	  In order to save memory and also to avoid a duplication of
	  information it is possible to specify
	  just one single subsys when using multiple_force_eval (or
	  different)..
	  This has been possible cleaning all referential calls to subsys..
	  The code now
	  is definitely more structured and cleaned.
	  At the same time several cleanings have been performed while I
	  was working on the single files.
	  In particular structure_data has been moved to the print section
	  of the motion section.
	  Same for printing subcell.. moved to the respective section in MM
	  and DFT.
	  This reflects the idea of making logical partitions in the input.
	  Heavy lifting around (not just cosmetics).. regtest ok!

2007-04-15 15:55  mcgrath

	* [r5941] turn charges back on

2007-04-15 15:52  mcgrath

	* [r5939] Multiple temperatures at one time for a virial
	  calculation

2007-04-12 17:56  mcgrath

	* [r5937] Virial test reset, now that it's working

2007-04-11 21:39  ikuo

	* [r5934] test for crystalline order parameter

2007-04-11 08:49  tlaino

	* [r5930] Tsunami effects (1): Analytical gradients for
	  semiempirical methods. Nuclear gradients
	  are since now on computed analytically. Also the value of the
	  integral for the limiting
	  case of two atoms aligned in the z direction is computed EXACTLY
	  without performing
	  the limit. The old situation can be restored disablign the
	  keyword ANALYTICAL_GRADIENTS in the
	  SE section.
	  New regtests. Resetting few qm/mm SE because of the use of
	  analytical expressions.
	  waiting for the next wave...

2007-04-09 11:56  tlaino

	* [r5929] Earthquake in QM/MM module: Introduced a new type:
	  Coulomb and deleted all the
	  *_qmmm_grid related stuff (was there only for debugging the
	  original version, not used
	  anymore and was only requiring time to keep it updated!!!)..
	  Implemented electrostatic coupling (Only Coulomb at the moment)
	  for the
	  semiempirical..
	  Analytical version for drotnuc -> drotnuc_ana .. once also the
	  drotint will be available
	  analytical gradients will be able to be used also in pure SE
	  runs..
	  Few more regtests added for qm/mm SE.. deleted regtest with
	  "ECOUPL GRID"..
	  Several clean around...
	  Beware to Tsunami.. regtest passed..

2007-04-03 11:37  gtb

	* [r5923] tests for multiple grids in kg

2007-04-03 11:35  gtb

	* [r5922] added tests for multiple grids

2007-04-03 09:36  tlaino

	* [r5920] bug fix in KG: the initialization of maxradius for KG was
	  not grid_level dependent.
	  resetting one regtest.

2007-03-31 18:09  jgh

	* [r5918] reset

2007-03-29 10:50  marcella

	* [r5913] shell core exclusion

2007-03-26 12:21  tlaino

	* [r5904] Forcing all colvar to use PBC. Bug fix in the defaults
	  for tersoff potential.
	  new regtest for Si with defaults.

2007-03-25 21:46  tlaino

	* [r5902] New fast implementation of tersoff potential. parallel
	  version ok. have been
	  fixed also few potential bugs in the original implementation
	  (spec. in manybody_energy, and
	  the use of hardcoded minimum cell images). Deleted the keyword
	  RCUT, being redundant
	  (RCUT=R+D).
	  Few modifications were necessary in the neighbors lists in order
	  to have an
	  efficient parallel version. The modifications enable also the
	  possibility
	  to use tersoff potential together with other different kind of
	  force_fields.
	  Regtest ok.

2007-03-24 20:10  marcella

	* [r5901] bug fix

2007-03-24 06:23  vondele

	* [r5900] further resets related to kernel rewrite

2007-03-23 21:17  vondele

	* [r5899] split Fist regtests to improve load balancing on 16 core
	  machines

2007-03-23 20:42  vondele

	* [r5898] improved (faster, more accurate) QS grid kernels. QS
	  >200% faster in favourable cases.

2007-03-23 20:18  vondele

	* [r5897] change number of steps to reduce runtime

2007-03-23 13:01  tlaino

	* [r5895] Introducing the possibility to have colvar based on
	  combination of atoms..
	  Bug fix for rotation_bond colvar.. Introducing few more regtests
	  for the
	  new colvar feature.. reset 1 regtest.

2007-03-21 18:28  vondele

	* [r5891] one more (radius related) change

2007-03-21 17:17  ikuo

	* [r5890] Fix bug for parallel Tersoff

2007-03-21 15:28  marcella

	* [r5889] shell_model npt

2007-03-21 15:22  vondele

	* [r5887] reset due to a new algorithm for the Gaussian radius

2007-03-20 21:54  ikuo

	* [r5884] another example for tersoff

2007-03-20 18:40  marcella

	* [r5882] shell model nvt

2007-03-19 19:27  tlaino

	* [r5879] Bug fix in counting external constraints for 3x3 and
	  4x6.. resetting 4 regtests.
	  Possibility to dump lagrange multipliers (X Chris) activating the
	  proper print_key.
	  Cleaning debug comments left in the code.. and moving psf, xyz,
	  and pdb out of the regtest directory
	  of fist.

2007-03-19 15:43  ikuo

	* [r5878] regest for Tersoff

2007-03-17 09:58  mguidon

	* [r5876] sth went wrong with resesth went wrong with reset

2007-03-17 09:55  mguidon

	* [r5875] sth went wrong with the reset

2007-03-16 15:41  mguidon

	* [r5873] Reset due to new screening

2007-03-15 13:46  marcella

	* [r5870] bug fix

2007-03-14 21:21  mcgrath

	* [r5868] Added the calculation of the second virial coefficient
	  and regtest, as well as a few minor changes elsewhere

2007-03-14 12:54  marcella

	* [r5864] shell-model nve regtest

2007-03-13 15:50  mguidon

	* [r5861] Has been replace by CH-hfx-md.inp

2007-03-13 13:05  mguidon

	* [r5860] Regtest for open shell hfx forces

2007-03-11 06:11  ikuo

	* [r5856] Remove cf.inp Use genpot

2007-03-11 06:08  ikuo

	* [r5855] regtest for Tersoff potential

2007-03-08 07:01  ikuo

	* [r5845] remove cf.inp example, using genpot instead

2007-03-05 08:50  mguidon

	* [r5837] regtest strangeness

2007-03-01 14:21  mguidon

	* [r5828] Regtest for HF-Exchange forces

2007-03-01 09:23  tlaino

	* [r5822] fixing double precision in pair_potential and
	  prettifying.. added also a regtest
	  cf_genpot.inp...

2007-02-28 21:48  ikuo

	* [r5820] Example for central force water

2007-02-26 13:29  vondele

	* [r5811] added RESP charges

2007-02-25 14:07  tlaino

	* [r5810] Fixing the IO problem posted by G.Fluder [Support
	  #102425]: Removed the keyword
	  DUMP_TOP and added two more print_keywords DUMP_PDB and DUMP_PSF,
	  controlling in a better way the
	  output in parallel runs. bug fixed and changed in few regtest the
	  DUMP_TOP keyword with the two added new.

2007-02-23 17:23  tlaino

	* [r5808] Cleaning some different keyword names for files....
	  CONN_FILE moved into CONN_FILE_NAME, COORD_FILE into
	  COORD_FILE_NAME and PARMFILE into PARM_FILE_NAME.
	  Previous keywords are still allowed as variants (just for
	  compatibility with older input files).
	  Changed regtests in order to have them representing always the
	  official name convention.

2007-02-21 19:15  tlaino

	* [r5805] S-Wave Gaussian Expansion library (GEEP). More regtests.
	  clean and reorganized the directory
	  of QMMM regtests in order to avoid multiple copies of same files.

2007-02-20 18:31  tlaino

	* [r5803] two more regtests on distributed grids for spme and pme

2007-02-20 17:25  krack

	* [r5802] synchronized with the pseudopotential database

2007-02-19 13:33  tlaino

	* [r5798] On a medium system size (80K atoms) distributed is
	  slightly slower than replicated (< 10% for spme only).
	  Therefore restoring replicated as default and in case of memory
	  problems the distributed grid option is
	  the right choice to go for..

2007-02-17 21:45  tlaino

	* [r5797] Adding two keywords in the HBONDS constraint section:
	  EXCLUDE_QM and EXCLUDE_MM.
	  These logicals exclude (if true) QM or MM bonds (respectively)
	  involving hydrogens from the list of
	  shake (requested feature by G.L.).. 2 new regtests.

2007-02-16 19:18  tlaino

	* [r5796] Berlios Madness.. is it a selfconsistent procedure ?

2007-02-16 15:52  tlaino

	* [r5795] Making distributed grids PME/SPME the default. Collecting
	  common routines to
	  PME and SPME (avoiding duplication of similar code). Changing
	  name of
	  input_poisson into input_cp2k_poisson in order to have files with
	  the same
	  name structure. Resetting few regtests of Fist due to the default
	  change.

2007-02-15 07:55  jgh

	* [r5791] eset due to numerics in GAPW terms

2007-02-15 07:43  jgh

	* [r5790] Reset due to numerics in GAPW

2007-02-14 17:51  jgh

	* [r5788] New numerics for atomic Coulomb potential

2007-02-13 17:05  tlaino

	* [r5778] doubly NEB now available..

2007-02-12 18:20  jgh

	* [r5773] delete Pauli option

2007-02-12 16:15  jgh

	* [r5771] small numerical changes

2007-02-12 15:02  jgh

	* [r5769] regtest resets after bug fix in reorthogonalization

2007-02-08 12:33  mguidon

	* [r5760] Added handhlyp regtest

2007-02-08 12:32  mguidon

	* [r5759] Added pbe0 regtest

2007-02-08 12:31  mguidon

	* [r5758] Added handh regtest

2007-02-08 12:30  mguidon

	* [r5757] Added lsd hybrid regtests pbe0, handh, handhlyp

2007-02-08 11:52  mguidon

	* [r5756] b3lyp-lsd regtest

2007-02-06 10:36  tlaino

	* [r5748] Moving NEB section into a more general BAND section..
	  reorganized also the
	  optimization keywords for band methods. regtests ok. Preparing
	  for the string method.

2007-01-24 19:10  tlaino

	* [r5738] new constraint.. |d1|-|d2|=const.. new regtest..

2007-01-24 15:28  mcgrath

	* [r5737] Running the same test twice makes no sense...

2007-01-23 21:53  mcgrath

	* [r5736] As per Joost's good advice, some more regtests for MC
	  stuff, along with a little more explanation...more tests will
	  come eventually

2007-01-19 13:14  tlaino

	* [r5732] Here we go.. Let's start with free energy methods.. UI
	  implementation..
	  One more regtest. Reorganization of themetadynamic section. now
	  all free
	  energy method are contained in a main folder called free_energy.
	  Cleaning the regtest directory of fist, moving the xyz, pot and
	  psf files
	  in correspondingly appropriate directories. few more work on free
	  energy
	  calculations later on..

2007-01-19 11:52  mguidon

	* [r5731] added b3lyp test files

2007-01-18 14:41  vondele

	* [r5728] Manuel Guidon: Add some hybrid functionals (see
	  tests/QS/regtest-hybrid) some regtest reset due to numerics

2007-01-15 09:50  tlaino

	* [r5723] resetting a regtest due to cvs problem with the server
	  (created a wrong reference)..
	  Moving the print of the COM info into a print_key section..

2007-01-14 00:24  tlaino

	* [r5722] Intermolecular restraints - new regtests.. some more
	  detailed IO for constraints and restraints.

2007-01-12 17:03  tlaino

	* [r5719] INTERmolecular constraints working... three regtests
	  showing how to use them..
	  have fun..

2007-01-10 15:53  tlaino

	* [r5713] Reorganizing intramolecular constraints. First setup of
	  intermolecular constraints.
	  Next commit will provide full availability to intermolecular
	  constraints.
	  Resetting one regtest due to numerical (10^-12) (mostly due to
	  the algebraic reorganization
	  of the existing constraints modules)

2007-01-05 09:55  tlaino

	* [r5709] Bug fix for restraint fixed atoms

2007-01-04 08:56  vondele

	* [r5704] give right potentials file

2007-01-03 20:18  vondele

	* [r5703] MD with ghost atoms

2006-12-20 23:28  tlaino

	* [r5698] bug fix for intramolecular forcefield bond/bends/ub/etc..
	  bug pointed by Toon Verstraelen.
	  Added one more regtest.

2006-12-20 14:32  tlaino

	* [r5696] Bug fix when using/reading UB (thanks to Toon
	  Verstraelen). The provided patched by Toon
	  has been applied with few changes. Added also the possibility to
	  use different
	  potential KIND for UB. Added two more regtests.

2006-12-20 13:08  tlaino

	* [r5695] Bugfix for nonbonded14 when using GENPOT. The bug was
	  pointed out by Toon Verstraelen.
	  added a new regtest.

2006-12-18 16:58  tlaino

	* [r5691] bug fix when using colvar,g3x3,g4x6 constraints together
	  with fixed_atoms constraints.
	  Fixed and added also 3 more regtests.

2006-12-17 17:01  tlaino

	* [r5687] [Bug #9719] restarting a classical md with restraints.
	  Bug fixed and fixed concurrently
	  also another bug for fixed atoms constraints. The bug was
	  implicit also for colvar restraints. Fixed that one too. Added
	  few more regtests. Resetting one.

2006-12-15 14:38  vondele

	* [r5675] HF X

2006-12-15 14:38  vondele

	* [r5674] Hartree Fock regtests

2006-12-13 13:46  vondele

	* [r5670] keep echo input alive

2006-12-12 01:02  tlaino

	* [r5664] introduced the possibility to have constraints applied at
	  the zero step of an MD.
	  this will avoid the jump in the energy between the zero and the
	  first step. default is
	  to apply constraints only at the 1st md step.

2006-12-11 14:22  tlaino

	* [r5663] [Bug #9682] constraint during a QMMM not defined on QM
	  molecules. Fixed.
	  provided a new regtest.

2006-12-10 14:28  tlaino

	* [r5659] speeding up one regtest and modifying the optimizer in
	  order to perform the LS, if a new collection of DIIS
	  point is requested.

2006-12-09 20:37  tlaino

	* [r5657] Improving the geometry optimizer for NEB. resetting few
	  regtests.

2006-12-09 12:52  tlaino

	* [r5656] Fixing problem with syncronization of regtester

2006-12-09 10:10  tlaino

	* [r5655] Handling better "bad" starting geometry in NEB

2006-12-09 07:05  tlaino

	* [r5654] first release of different implementations of NEB
	  available. Added regtests.
	  Correcting few other places where error was still optional.
	  prettifying all submitted files.

2006-12-08 23:37  krack

	* [r5653] ca. 23,000 empty lines removed

2006-12-08 15:23  vondele

	* [r5650] change test into MD

2006-12-08 12:29  tlaino

	* [r5648] [Bug #9656]. Bug fixed for DDAP charges. Introduced on
	  revision 1.15. Fixed.
	  resetted 11 regtests.

2006-12-08 10:01  vondele

	* [r5647] fix one bug in the ionic forces with sic & ddapc

2006-12-07 16:28  vondele

	* [r5645] fix a bug is ddapc spin rest

2006-12-06 09:20  tlaino

	* [r5632] documentation bug fix (thanks to Toon V.)
	  added a cleaning script to the Pimd regtest directory

2006-12-05 15:14  hforbert

	* [r5627] Bug fix (?) for output in parallel
	  Added simple regtest for path integrals
	  (might not work with more than 4 cpus atm)
	  [again these changes were tested with an intel compiler, I hope
	  I just get unlucky last time with the g95 not liking it...]

2006-11-29 22:19  tlaino

	* [r5610] few more complains from regtester

2006-11-29 17:24  tlaino

	* [r5608] improving further the parallelization scheme of qm/mm
	  runs.. resetted few regtests
	  for numerics.. added a regtest to keep under control the old
	  parallelization scheme

2006-11-28 18:36  tlaino

	* [r5605] ok.. regtest was complaining for one more test to
	  reset...

2006-11-28 17:31  tlaino

	* [r5604] New parallelization scheme for QM/MM.. switched default
	  to the new scheme and
	  resetting few regtests for numerical errors..

2006-11-24 06:41  tlaino

	* [r5598] fixing test type

2006-11-24 01:10  tlaino

	* [r5596] qm/mm with semiempirical.. a the moment working only the
	  mechanical coupling..
	  added two more regtests for qm/mm semiempirical..

2006-11-23 12:42  tkuehne

	* [r5594] New regest to test the history restart

2006-11-21 22:34  mcgrath

	* [r5584] Need to reset after changing volume move percentage

2006-11-21 21:37  mcgrath

	* [r5582] A booboo in the input file keywords

2006-11-21 09:15  tkuehne

	* [r5580] Remove

2006-11-21 08:59  tkuehne

	* [r5579] Remove regtests

2006-11-21 07:09  krack

	* [r5578] redundant CELL section removed

2006-11-18 09:47  tlaino

	* [r5574] Resetting again due to a sync problem of the regtester

2006-11-18 02:10  tlaino

	* [r5573] major rewriting of the DDAPC module. now it is possible
	  to use at the same
	  time different methods based on ddapc. introduced also the
	  possibility to choose
	  the spin density fitting instead of the full density. Few
	  regtests were resetted due to
	  numerics. One new regtest on the spin density...

2006-11-17 13:45  tkuehne

	* [r5569] NC

2006-11-16 15:25  vondele

	* [r5564] new CG defaults (reset a number of regtests)

2006-11-16 11:29  vondele

	* [r5562] added test

2006-11-14 22:55  tlaino

	* [r5558] another reset due to the NAG compiler

2006-11-14 21:46  tlaino

	* [r5557] bug fix for SIC when using DDAPC for decoupling..
	  changing the definition of ch_dens in DDAPC and
	  resetting 10 regtests due to numerics (10^-9 - 10^-14)...

2006-11-14 18:08  marcella

	* [r5556] md and multiple grids with kg_gpw

2006-11-14 16:38  vondele

	* [r5554] fixed_atoms test

2006-11-10 21:03  mcgrath

	* [r5546] Old regtests

2006-11-10 07:29  marcella

	* [r5543] possibility to have charged molecules in kg_gpw

2006-11-09 13:20  tkuehne

	* [r5540] Remove TBMD regtest

2006-11-09 13:18  tkuehne

	* [r5539] Remove HMC regtests

2006-11-08 16:27  tkuehne

	* [r5537] Remove HMC regtests

2006-11-08 11:26  tlaino

	* [r5534] adding a shortcut NONE to the XC_FUNCTIONAL.. added a
	  regtest.. xc section and xc_functional section now must be always
	  provided (not for semiempirical run).

2006-11-07 19:41  mcgrath

	* [r5531] The file didn't commit yesterday for some reason

2006-11-07 19:03  tlaino

	* [r5530] Adding the possibility to specify molecule name in the
	  constraint section
	  instead of molecule index. Added the same possibility also to the
	  HBONDS section.
	  All constraints are now equivalent (from a keyword point of
	  view)..
	  Added 4 new regtests..

2006-11-06 22:53  mcgrath

	* [r5527] Modifications for GEMC-NpT

2006-11-06 19:42  mcgrath

	* [r5526] The correct template file

2006-11-05 21:09  mcgrath

	* [r5522] Some new tests for multiple molecules

2006-11-03 10:13  vondele

	* [r5519] additional regtests for energy_force

2006-11-01 14:27  fschiff

	* [r5508] Added a new METHOD to calculate MD simulations with a
	  linear combination of two FORCE_EVAL

2006-10-30 16:31  tkuehne

	* [r5506] New regtest

2006-10-30 09:12  vondele

	* [r5504] improved full_single_inverse preconditioner (doesn't need
	  diagonalisation, but is fairly efficient)

2006-10-27 23:09  tlaino

	* [r5503] bug fix + an additional regtest (testing the bug fix)

2006-10-27 18:05  tlaino

	* [r5502] Introducing a general potential functional form for
	  nonbonded. ANY kind of
	  potential can now be used inside cp2k providing the analytical
	  expression
	  in the input file. 2 more regtests added that give exactly the
	  same result
	  as two other present regtest. Enjoy!

2006-10-25 17:39  mcgrath

	* [r5492] Removing a test that's no longer needed

2006-10-25 17:31  mcgrath

	* [r5491] One of these days it'll work...

2006-10-25 17:26  mcgrath

	* [r5490] Not all the files got changed...

2006-10-25 17:21  mcgrath

	* [r5488] Modified input files for MOL_SET testing

2006-10-25 15:43  ikuo

	* [r5487] mol_set regtest

2006-10-24 17:41  tlaino

	* [r5483] few bug fixes and improved features in damping PSF
	  information..
	  more tight control on masses and charges (for the classical part
	  of the code)
	  Possibility to read masses (for fist) also from the KIND section
	  (ignored before)..
	  regtest ok.

2006-10-19 08:26  tkuehne

	* [r5478] New regtests

2006-10-15 22:28  tlaino

	* [r5473] -)cleaned the element definition.. added a list of most
	  common amber and charmm kinds
	  with the corresponding element definition (in most cases now the
	  element specification in the pdb
	  is not needed anymore).
	  -)bug fix for qm/mm gapw due to a problem in the definition of
	  the element
	  -)added a new regtest for QS
	  -)some cleaning around

2006-10-12 15:15  tlaino

	* [r5464] linear scaling algorithm and bug fix for assigning
	  constraints of bonds in which
	  one of the element is hydrogen (the bug was popping up everytime
	  there was a bond
	  between two hydrogens defined (like in fast water of amber)).
	  Resetting regtest due to numerics (reorganized the order in which
	  shake is applying constraints
	  and the error is of the order of the shake tolerance 10^-6)

2006-10-11 14:30  vondele

	* [r5461] Improved FULL_ALL preconditioner, now very much
	  recommended

2006-10-11 13:24  tlaino

	* [r5460] fixing PSF format (now youcan specify UPSF (unformatted
	  read of PSF) and PSF (formatted read) with CHARMM style)
	  extension to the EXT CHARMM support.
	  added a regtest for PSF EXT

2006-10-10 11:58  tlaino

	* [r5454] bug fix in the topology generation. Added regtest.

2006-10-09 13:54  vondele

	* [r5452] improved numerical stability of FULL_ALL preconditioner

2006-10-06 14:28  tlaino

	* [r5447] new reordering algorithm (to activate it use REORDER in
	  GENERATE section). i
	  Now we can handle scrambled (but really scrambled PDB)
	  reorder them, match similar kind of molecules (on the basis of
	  the connectivity only
	  , built starting from coordinates) and pack everything in a very
	  efficient way.
	  The matching could fail only for very high symmetric molecular
	  system.. in that case
	  two different molecules will be created instead of one.. added
	  few more regtests..
	  
	  Last: bug fix in the dipole of FIST.

2006-09-26 12:31  tkuehne

	* [r5436] regtest added

2006-09-26 12:30  tkuehne

	* [r5435] ASPC regtest

2006-09-25 15:42  tlaino

	* [r5433] added the possibility to have frozen atoms in the
	  vibrational analysis module.
	  Specify FIXED_ATOM as usual through the constraint section.
	  added a new regtest.

2006-09-23 17:20  tlaino

	* [r5424] more robust algorithm for the generation of the topology.
	  checks consistency with
	  molecule name read from PDB. Added a problematic regtest (thanks
	  Joost!) and modified
	  one. Added further checks. No changes in regtests!

2006-09-20 23:18  tlaino

	* [r5411] setting proper test type for newly added regtest

2006-09-20 14:53  vondele

	* [r5408] add a test with charged QM systems

2006-09-19 16:37  tlaino

	* [r5403] New connectivity generation routines (linear scaling)..
	  faster.. more robust than older one.
	  Introduced the possibility to modify by input the generated
	  connectivity.
	  Bug fix in the neighbour_lists of fist for non-periodic case.
	  cleaned the particle_types routine.
	  created a new section in the subsys section called GENERATE that
	  contains all
	  possible parameters influencing the generation of the
	  connectivity.
	  
	  Added few more regtests for the new connectivity generator.

2006-09-18 08:09  tkuehne

	* [r5400] exclude Si64_TBMD.inp

2006-09-18 00:16  tkuehne

	* [r5398] TBMD regtest

2006-09-17 20:26  fawzi

	* [r5397] dded extra dded extra atom to be able to run with two
	  processors
	  added extra Ar to Ar-ep.inp to be able to run with two processors
	  reset tests

2006-09-14 22:08  tlaino

	* [r5387] Topology connectivity NOW really linear scaling. Splitted
	  few routines to avoid
	  messiness in one single file..
	  Topology connectivity pack completely rewritten.. used a more
	  robust, fast (linear
	  scaling) algorithm. Bug fix in torsion (the old
	  topology_connectivity_pack had a bug
	  in the torsion/improper section.. and potentially also for angle)
	  -> reset one regtest..

2006-09-06 14:31  tlaino

	* [r5368] Correcting restarts for GEOi_OPT: no dumping of velocity
	  section (this may cause troubles when
	  using this restart file (from geo_opt) for an MD run).. If a
	  velocity section is provided
	  in a GEO_OPT run it is cleaned and removed (velocities not used
	  for GEO_OPT).
	  Resetting one regtest (showing this bad behavior) ..

2006-09-05 12:28  vondele

	* [r5363] speedup spline generation (4x), reset 4 tests due to
	  numerics

2006-09-04 11:36  vondele

	* [r5360] speedup (2x) + fixes precision bug (real*4->real*8: 3
	  reset regtests)

2006-09-01 13:11  vondele

	* [r5354] speed up ddapc forces (30x) (changes numerics of 11
	  regtests)

2006-08-31 13:10  tlaino

	* [r5347] Using kahan sums for the DDAPC charges.. resetting 13
	  regtests due to changes in
	  precision number

2006-08-30 13:51  marcella

	* [r5345] shorter loc. iteration

2006-08-29 19:53  vondele

	* [r5341] idem

2006-08-29 19:52  vondele

	* [r5340] fix bug in fixed_atoms constraint in parallel for geoopt
	  (reset 4 regtests)

2006-08-29 14:26  tlaino

	* [r5338] Resetting EP tests after the bug fix for replica_env

2006-08-28 18:37  tlaino

	* [r5330] VIBRATIONAL ANALYSIS module, to perform frequency and
	  normal modes analysis. three new regtests.
	  bug fix in qmmm_topology_util.F due to the removal of scr from
	  globenv
	  Fixed memory leaks in EP.

2006-08-23 13:57  tlaino

	* [r5320] Implicit solvation model: general multipole Onsager
	  model. Added two regtests.
	  few modification around for DDAPC charges. and few modifications
	  for the debug
	  module. regtest ok.

2006-08-21 08:28  jgh

	* [r5314] New regtest and new input for KG_GPW

2006-08-18 14:12  tlaino

	* [r5308] Removing all tests not converted to the new input style

2006-08-18 13:12  tlaino

	* [r5307] Moved the previous implementation of RESTRAINT to one
	  using COLVAR.. restraints are
	  defined like contraints (see new regtests based on restraints).
	  Added several regtests
	  testing the different kind of restraints.
	  New definition for torsional angle that avoids the singularity at
	  pi or -pi.
	  Due to this new defition 2 regtests resetted.
	  Also the 2 regtests using restraints have been resetted due to
	  the different implementation.

2006-08-15 07:46  tlaino

	* [r5304] converted benchmark tests..

2006-08-14 15:39  tlaino

	* [r5303] Moving CONSTRAINTS section into MOTION section..
	  converting corresponding regtests.. no changes in results.
	  Ready to convert RESTRAINTS with the same structure of
	  CONSTRAINTS.

2006-08-14 10:43  tlaino

	* [r5302] Wrong filenames to reset.. now should be ok..

2006-08-14 09:57  tlaino

	* [r5301] Bug fix for the construction of the neighbor lists: this
	  was an old bug present
	  in the old implementation. We need to skip the the excluded atoms
	  from the neighbor
	  pairs only if they belong to the same image cell, otherwise they
	  will be a neighbor pair..
	  Resetted 24 regtests (errors in the range 10^-3 - 10^-8)...

2006-08-11 17:16  tlaino

	* [r5296] New algorithm for FIST neighbor lists.. Memory lighter
	  and faster. Adding JAC input file
	  to the regtest. Parallel version ok. Regtests OK!

2006-08-09 07:38  fschiff

	* [r5287] bug fix respa

2006-08-08 18:50  vondele

	* [r5286] change test type for 3H2O-ep.inp

2006-08-08 18:48  vondele

	* [r5285] reset for changed numerics

2006-08-08 10:50  fschiff

	* [r5283] RESPA: change in the input structure &GLOBAL PROGRAM ->
	  &FORCE_EVAL METHOD (see regtests).
	  Two fully independent FORCE_EVAL sections can be around in the
	  input. Thus, do not directly access them from the
	  globenv%input_file, but use the force_env(section) directly.
	  force_env section now contains a flag indicating what method it
	  describes. All now incorrect uses of globenv%input_file fixed.

2006-08-04 15:58  fawzi

	* [r5278] added ep tests

2006-08-04 15:57  fawzi

	* [r5277] EP tests

2006-08-01 17:55  ikuo

	* [r5269] test for restraints

2006-08-01 17:32  ikuo

	* [r5268] Add restraint section

2006-07-26 10:16  vondele

	* [r5263] regtesting RESPA (Florian Schiffmann)

2006-07-20 14:50  krack

	* [r5259] is_fixed cleaned from particle_type; new regtest
	  H2O-fixed.inp added

2006-07-17 10:26  marcella

	* [r5253] alias names are back

2006-07-17 05:23  marcella

	* [r5251] small changes

2006-07-14 16:47  marcella

	* [r5249] missing functions in aug-cc-pV5Z (only C and O fixed)

2006-07-14 09:09  jgh

	* [r5247] KG_GPW resets

2006-07-10 16:39  jgh

	* [r5244] new defaults for KG_GPW

2006-07-10 15:08  marcella

	* [r5243] removed old input

2006-06-30 07:08  vondele

	* [r5230] add augmented DZVP,TZVP,TZV2P,QZV2P,QZV3P basis sets for
	  C,N,F,Si,P,S,Cl

2006-06-29 17:02  ikuo

	* [r5229] Define bond kind to use quartic

2006-06-23 16:01  krack

	* [r5223] Revert to original regtest input (checkin by mistake)

2006-06-23 15:04  krack

	* [r5222] bug fix for GHOST potential in connection with
	  GAPW/all-electron (BSSE calculation)
	  * GHOST potential removed for POTENTIAL keyword
	  * Now the keyword GHOST has to be added to the KIND section to
	  make all atoms
	  of that kind ghost atoms
	  * Reset of regtest inputs for BSSE due to print format change
	  (numbers are
	  still the same)
	  * Generic basis set names added as alias names in the
	  EMSL_BASIS_SETS file,
	  e.g. now 6-311++G(3df,3pd) can be specified in the input if
	  quoted:
	  BASIS_SET "6-311++G(3df,3pd)"
	  * Typo in basis set name corrected: 6-311++G3df2pd ->
	  6-311++G3df3pd

2006-06-02 17:27  tlaino

	* [r5204] Bug fix for onfo. Fully conforming amber results to FIST
	  results. introduced few
	  other tests to check that amber and fist will be compatible in
	  the future..
	  Introduced a keyword to avoid the scaling of the cutoff energy..
	  In this way amber and fist
	  give exactly the same results.A bug fix also in the
	  topology_converter.. cosmetics around..
	  reset 2 regtests.

2006-06-01 19:47  vondele

	* [r5199] elec_conf test

2006-05-31 17:51  tlaino

	* [r5195] Bug fix for 1-4, 1-3 and 1-2 interactions..
	  Bug fix for double counting of 1-4 interactions..
	  Bug fix for spline_bond_env (1-4) generations..
	  Introduced a test used to compare the single energy contributions
	  with AMBER.
	  The energies agree 10^-6-10^-7 if the e_cutoff_coul and
	  e_cutoff_vdw is not
	  taken into account..
	  Infact AMBER defines the electrostatic and VDW potential with a
	  step at the
	  r_cutoff.. (the potential does NOT go to zero at the cutoff
	  distance)
	  Since we want a potential that is zero at the r_cutoff
	  our values will be still in agreement with the ones of AMBER
	  though not
	  numerically similar (just shifted of a fixed amount)
	  FIST and AMBER synchronized..

2006-05-31 14:26  tlaino

	* [r5194] fully compatible (w.r.t. translation) geometry optimizer
	  for QM/MM runs..
	  reset regtests due to numerics..

2006-05-31 12:50  tlaino

	* [r5193] bug fix for geometry optimization (coming up for qm/mm
	  calculations)
	  introducing a new test_type for geometry optimizations,
	  converting the relative
	  tests (QM/MM and FIST) to this new test_type.. few resets in Fist
	  due to the new
	  spline scheme (these tests were never resetted).. few resets in
	  QM/MM due to an
	  increase of the steps of geometry optimizer..

2006-05-31 04:46  vondele

	* [r5192] remove empty line at the end?!

2006-05-30 19:33  vondele

	* [r5191] add test for cp_units

2006-05-30 11:08  tlaino

	* [r5189] added a regtest for 4-membered rings

2006-05-24 20:41  tlaino

	* [r5188] bug fix for onfo for 5 and 6 membered rings.. introducing
	  2 specific regtests..
	  resetting loop.inp.

2006-05-23 10:15  krack

	* [r5185] Synchronized with GTH potential database

2006-05-19 12:37  krack

	* [r5181] * keyword RESTRICTED removed
	  * now simply ROKS has to be specified instead of LSD + RESTRICTED
	  * DFT printout rearranged/cleaned
	  * test inputs updated due to the removal of the RESTRICTED
	  keyword

2006-05-17 01:12  tlaino

	* [r5174] new linear scaling (LS) setup for FIST: major rewriting
	  for:
	  (1) spline_nonbond_env and spline_bond_env
	  (2) check_molecule (improved also the checks, introduced also a
	  check on the topology of bonds) (LS)
	  (3) the molecule exclusion list (LS)
	  (4) connectivity_pack
	  Making faster the reading of PSF and XYZ..
	  getting rid of the keyword LOW_STORAGE for the spline.. the new
	  algorithm (LS) evaluated directly
	  the only unique splines (much faster)
	  Regtest OK only numerics (10^-12) for one test (loop.inp)
	  
	  Next step neighboring lists..

2006-05-16 23:41  tlaino

	* [r5173] fixing some (un)useful input parameters

2006-05-12 03:42  vondele

	* [r5164] more numerics

2006-05-11 20:14  vondele

	* [r5163] small changes in numerics for two tests

2006-05-10 15:59  tlaino

	* [r5152] introducing a small test case as the nasty's Joost one to
	  check the presence of
	  loops into the topology (small polypeptide with an S-S bridge
	  between the 2nd and the
	  18th residue)

2006-05-10 10:45  tlaino

	* [r5144] getting rid of subcells from KG regtests
	  moving gapw QMMM regtests in a different folder
	  cosmetics around

2006-05-09 14:54  marcella

	* [r5140] new regtest qmmm + gapw AE

2006-05-09 14:50  marcella

	* [r5139] new restart qmmm + gapw

2006-05-09 14:44  marcella

	* [r5138] new regtest qmmm + gapw

2006-05-09 14:44  marcella

	* [r5137] new regtest qmmm+gapw

2006-05-09 10:20  krack

	* [r5131] ROKS for semiempirical methods (SE), i.e. for orthogonal
	  basis sets in general

2006-05-08 18:21  krack

	* [r5124] Oops, wrong files changed

2006-05-08 16:54  vondele

	* [r5122] added forgotten test type

2006-05-08 15:52  krack

	* [r5119] Cholesky for ROKS

2006-05-08 15:45  krack

	* [r5117] use cholesky

2006-05-08 13:37  vondele

	* [r5111] fixed a bug in the interaction between the homos
	  printkey, OT and forces

2006-05-08 13:15  krack

	* [r5110] Test input for level-shifting for ROKS

2006-05-06 19:48  tlaino

	* [r5100] (1) New spline implementation (light-memory and enhancing
	  the control on the
	  accuracy of the spline generation).
	  (2) bug fix due to numerics in the IPBV potential
	  (3) cleaned the splines.F removed all unused routines
	  (4) bug fix in e_coulomb (pair_potential.F)
	  (5) setting the defaults of force_field_types directly in the
	  input
	  (6) elimination of multiple allocations of splines. Now the
	  splines allocated are UNIQUE
	  (Teo and Joost)

2006-05-06 10:33  marcella

	* [r5099] small changes due to different cutoff for the lists

2006-05-03 18:45  krack

	* [r5093] high-spin ROKS recovered

2006-05-03 17:56  krack

	* [r5092] GPW test inputs for high-spin ROKS

2006-05-03 17:55  krack

	* [r5091] All-electron GAPW test inputs for high-spin ROKS

2006-05-01 18:17  ikuo

	* [r5083] Fix keyword syntax

2006-05-01 17:11  tlaino

	* [r5081] reorganizing BFGS geometry optimizer.. now all methods
	  share the same routine
	  to evaluate energies and forces.. ready for general constraints..
	  reset due of numerical differences (10^-11 -> 10^-13) of few
	  regtests

2006-04-30 16:40  tlaino

	* [r5077] no need to scale coordinates in the geometry optimizer..
	  starting to prepare
	  everything to reorganize the geometry optimizers with
	  constraints.

2006-04-28 20:28  tlaino

	* [r5075] Bug fix in the definition of colvar constraints for the
	  number of degree
	  of freedom.. resetting relative regtests..
	  New collective variable, rotation of a bond w.r.t. another bond.

2006-04-26 13:53  vondele

	* [r5070] fixed units

2006-04-25 11:22  tlaino

	* [r5066] Modified QM_CELL into CELL..

2006-04-24 15:55  vondele

	* [r5064] added initial implementation of flexible partitioning

2006-04-24 09:44  tlaino

	* [r5063] Introducing a section QM_CELL in QMMM section..modified
	  all regtests of QMMM properly.
	  no changes in regtests.

2006-04-21 14:58  tlaino

	* [r5061] bug fix for constraints, rewriting of the setup part..
	  deleted completely all
	  the reordering part.. introduced the possibility to don't specify
	  a target
	  value (for all the set of same molecules the target values are
	  evaluated for
	  the first molecule of the set, and those values used for all
	  kinds..)
	  introduced a regtest to test this feature..

2006-04-21 13:44  mcgrath

	* [r5060] Removed an obsolete keyword, changed it so data files now
	  append instead of replace

2006-04-20 17:54  vondele

	* [r5054] please do not forget the test type ...

2006-04-20 17:31  tlaino

	* [r5053] General scheme for using collective variables as
	  constraint, based on
	  an iterative procedure, available both for NV* and NP*
	  ensembles.. added new regtests (constraint
	  angle and torsion).. resetting the regtests based on constraints
	  due to a different use
	  of the functional form of the distance..
	  Deleted the old scheme for distance constraint.. some cleaning
	  around..
	  To add a new constraint only the functional form and the
	  derivatives need to be provided
	  in colvar_methods.. no other modifications to the routines
	  constraints* need to be done..

2006-04-13 21:16  ikuo

	* [r5044] Fix torsion input nmul problem
	  add regtest for FF through the input

2006-04-13 16:57  mcgrath

	* [r5043] new kind of test that looks for the average energy in an
	  MC calculation

2006-04-13 13:18  mcgrath

	* [r5040] committed the wrong MC_Fist.inp file before

2006-04-12 23:57  ikuo

	* [r5037] Just a place holder for now...

2006-04-12 20:16  mcgrath

	* [r5036] Resestting a couple tests, now that I'm paying attention
	  to the energy

2006-04-12 19:40  mcgrath

	* [r5035] Forgot I altered this in the current directory

2006-04-12 19:38  mcgrath

	* [r5034] Changing some regtests to be more relevent

2006-04-12 11:47  krack

	* [r5025] ROKS disabled

2006-04-11 19:49  krack

	* [r5022] test type added

2006-04-11 16:02  tlaino

	* [r5021] Bug fix in the qeff part of force_fields.F
	  Making the input case insensitive in the definition of the
	  forcefield
	  Changing accordingly few input.. Charges now needs to be
	  specified in one of the many
	  possible ways.. But it must be defined anyway!

2006-04-11 15:58  krack

	* [r5020] Test inputs for high-spin ROKS added

2006-04-05 13:41  vondele

	* [r5012] needed reset

2006-04-04 16:19  marcella

	* [r5008] lists with all pairs

2006-03-31 11:49  vondele

	* [r4998] further resets due to accurate_sum

2006-03-31 10:56  vondele

	* [r4997] added accurate_sum as a way to sum a lot of number
	  without loss in precision. Based on Kahan's algorithm. reset of
	  150 regtests.

2006-03-30 15:04  vondele

	* [r4992] added an explicit lumos / ot test

2006-03-30 14:53  vondele

	* [r4991] added another OT preconditioner (still experimental)

2006-03-30 13:54  krack

	* [r4990] PBE GTH PP for Ag and Au added, syncronized with
	  potential database

2006-03-29 15:10  mcgrath

	* [r4980] Slightly altered regest and .dat file stuff for biasing
	  with more complex forcefields

2006-03-27 10:59  jgh

	* [r4966] numerics again

2006-03-27 07:56  vondele

	* [r4964] rebuild preconditioner for selected OT cases, reortho wfn
	  for outer scf

2006-03-26 18:18  vondele

	* [r4963] fix format

2006-03-24 12:04  vondele

	* [r4955] update for changed printkey

2006-03-24 09:47  krack

	* [r4953] printout of special structure data recovered

2006-03-23 08:36  vondele

	* [r4944] not only add the test, but also the test type

2006-03-22 13:13  vondele

	* [r4939] do nothing in the other scf

2006-03-22 07:02  vondele

	* [r4936] some newinput related changes

2006-03-20 08:00  vondele

	* [r4922] small fix in the IPBV locut

2006-03-18 08:31  tlaino

	* [r4919] mismatching poisson -> poisson_mm

2006-03-18 00:45  tlaino

	* [r4918] fixing missed convertion poisson_mm -> poisson

2006-03-17 17:47  jgh

	* [r4915] POISSON_DFT and POISSON_MM section combined
	  Updated some PERIODIC keywords for matching of POISSON solver and
	  CELL

2006-03-15 23:31  marcella

	* [r4906] small change

2006-03-15 15:22  vondele

	* [r4904] deleted

2006-03-15 15:21  vondele

	* [r4903] removed

2006-03-15 15:20  vondele

	* [r4902] split

2006-03-15 15:18  vondele

	* [r4901] further split

2006-03-15 15:16  vondele

	* [r4900] removed

2006-03-15 15:08  vondele

	* [r4899] further try to split

2006-03-15 15:05  vondele

	* [r4898] again tried to split

2006-03-15 13:46  vondele

	* [r4897] split QMMM regtests in multiple directories for faster
	  regtesting on parallel machines

2006-03-15 10:29  jgh

	* [r4895] revert to original

2006-03-15 10:27  jgh

	* [r4894] numerics

2006-03-14 13:57  vondele

	* [r4887] added a test/ reset previous as they were grepping for
	  bogus things

2006-03-14 12:13  vondele

	* [r4884] added geo opt restarts

2006-03-14 07:08  krack

	* [r4882] more resets after change of the random number generator

2006-03-13 16:46  krack

	* [r4880] * removal of the NR random number generator (ran2,gasdev)
	  * some calls to RANDOM_NUMBER in test routines are still present,
	  but
	  could be substituted by CALL random_numbers(array,rng_stream)
	  from
	  parallel_rng_types
	  * reset of many test inputs, since all initial velocities have
	  changed
	  * some cleaning in libtests

2006-03-13 15:08  vondele

	* [r4877] multiple atom case

2006-03-13 11:54  marcella

	* [r4873] better initial guess

2006-03-13 07:24  vondele

	* [r4871] added an outer scf

2006-03-11 05:53  krack

	* [r4868] bug fix for restart

2006-03-08 16:58  krack

	* [r4862] * RNG restart via string record recovered
	  * Optionally uniform or normal Gaussian distributed random number
	  stream
	  for the parallel random number generator (RNG)
	  * Gaussian distribution for Langevin -> reset of affected regtest
	  inputs
	  * max. line length of parser set to 500 = 2*default_path_length
	  for
	  RNG record (433)
	  * libtest routine and input updated/extended
	  * writing "ES25.16" instead of "*" format for real numbers in the
	  restart

2006-03-08 13:37  jgh

	* [r4858] numerics

2006-03-07 17:47  jgh

	* [r4850] new definition of interaction range; clean inputs,
	  non-periodic only

2006-03-07 11:39  jgh

	* [r4845] SE parallel

2006-03-07 09:19  tlaino

	* [r4843] Bug fix in metadynamics read input section.. doesn't
	  affect regtests.
	  deleting unused keywords in 2 regtests input files.

2006-03-07 08:16  vondele

	* [r4842] another wfi_update difference

2006-03-06 13:04  vondele

	* [r4834] further updates for the wfi_update move

2006-03-06 13:03  vondele

	* [r4833] further resets for wfi_update move

2006-03-06 11:46  vondele

	* [r4832] resets because of the move of update_wfi in qs_scf

2006-03-06 08:04  tlaino

	* [r4827] recovered a deprecated constrained.. All bonds involving
	  hydrogen can be constrained with the
	  &HBONDS section. Added two descriptive regtests

2006-03-06 00:20  tkuehne

	* [r4825] EIP regtest

2006-03-03 20:57  tlaino

	* [r4816] bug fix for forces ddapc restraint.. reset regtest

2006-03-03 18:56  tlaino

	* [r4814] bug fix for energy definition in DDAPC restraint (thanx
	  Joost).. resetting regtest
	  moving the section involving ddapc to "normal" section and
	  explicitely defining a print_key
	  section for controlling otuput

2006-03-03 14:35  tlaino

	* [r4811] Activated the restraint on DDAPC inserted also a regtest
	  testing the new feature

2006-03-02 19:12  vondele

	* [r4802] speed up h2po4.inp (was taking 4 minutes with nag)

2006-03-02 14:24  tlaino

	* [r4800] Another little step towards a more logical setup for
	  CONSTRAINTS.. changing the old syntax
	  now constraint of distances, and etc. are accessed only through
	  the collective variables (COLVAR)
	  definition. bug fix for printing in cp_ddapc.F

2006-02-27 16:36  tlaino

	* [r4792] bug fix NONE coupling (QMMM) + PERIODIC keyword. new
	  regtest

2006-02-24 11:17  krack

	* [r4776] * Bug fix for PERIODIC NONE
	  * Full QS neighbor list printing recovered (parallel output)
	  * GAPW neighbor list print keys added
	  * Reset for all QMMM/QS regtest inputs
	  * Subcell bug fix for general (non-orthorhombic) cells also
	  introduced in the QS neighbor list (FIST was already fixed)

2006-02-22 14:53  vondele

	* [r4771] lowdin

2006-02-22 10:14  vondele

	* [r4767] change cp_fm_power to syevd

2006-02-22 07:44  tlaino

	* [r4763] re-organized metadynamics module. Using the same layout
	  restart as the rest of cp2k,
	  both for extended langrange and standard metadynamics.
	  Added more regtests testig the several restart features.
	  Bug fix in restart for coordinates (now really using long_char
	  type).
	  Bug fix while updating restarts in linked list access. no
	  differences in regtests with NAG compiler

2006-02-21 20:53  vondele

	* [r4762] as a result of the improved restart format

2006-02-21 12:26  jgh

	* [r4758] New regtest for all-to-all single precision

2006-02-19 21:23  tlaino

	* [r4746] ops.. missing to reset one test

2006-02-19 20:32  tlaino

	* [r4745] Fixing the mismatching of the echoed input and input.
	  Using list-directed IO to print numbers
	  in the echoed and in the restart file. Resetting corresponding
	  regtests

2006-02-17 09:02  vondele

	* [r4737] further FFT numerics

2006-02-15 11:11  vondele

	* [r4723] further changes for FFT numerics (1E-14)

2006-02-15 09:27  jgh

	* [r4719] reset of tests for new FFT library

2006-02-13 19:21  tlaino

	* [r4706] forgot to reset one test

2006-02-13 18:34  tlaino

	* [r4705] changing slightly the geometry to increase the forces..

2006-02-13 16:35  vondele

	* [r4704] forgot to reset one file

2006-02-13 16:07  vondele

	* [r4703] make qm system non-periodic

2006-02-13 08:43  tlaino

	* [r4698] new collective variable distance plane-point..
	  Implemented also the angle (was not implemented)

2006-02-07 15:44  tlaino

	* [r4680] bu fix for multipole decoupling scheme, resetting the
	  proper regtests

2006-02-07 13:36  tlaino

	* [r4677] adding -P to the cleaning script

2006-02-06 12:47  vondele

	* [r4666] split QS regtest

2006-02-02 11:28  tlaino

	* [r4652] fixers for the new restart.. no changes

2006-02-01 21:13  tlaino

	* [r4647] NEW RESTART format.. in this commit unfortunately there
	  are several bug fixes:
	  (1) bug fix to the cp_linked_list
	  (2) bug fixes to attributes of several input sections
	  (3) double initialization of velocities if restart only POS
	  
	  The new restart format is now completed.. the old routines have
	  been deleted and should for
	  no reason be restored.. 2 fancy things:
	  The restart file can be used both as restart file than as input
	  file (this thanks to the new input style)
	  
	  The corresponding regtests have been resetted because of numerics
	  of the order of 10^-9/10^-10 (with exclusion of the
	  pos restart and the following depending on it) since in the old
	  MD module the velocity were initialized 2 times if restart
	  POS was required.. now just 1 time..
	  
	  The next checkins will be more towards the cleaning of the old
	  RESTART stuff..

2006-02-01 19:45  marcella

	* [r4646] changed default to no-(2 and 3)-center terms for GAPW

2006-02-01 07:54  tlaino

	* [r4638] bug fix after Chris commits

2006-01-31 21:42  cjmundy

	* [r4635] Added ref_cell tests

2006-01-31 21:42  cjmundy

	* [r4634] Regetests for use of the reference cell

2006-01-31 15:37  mcgrath

	* [r4630] Needed to change some values...should work with ref_cell
	  now

2006-01-26 22:05  tlaino

	* [r4607] Preliminary operations to set-up the new restart file
	  structure..
	  Introduced the iterations levels into GEO-OPT
	  Deleted mdio structure.. Starting from now the file will be
	  opened only using the
	  cp_print_key_unit_nr ..
	  Very soon the RESTART file..

2006-01-26 14:25  marcella

	* [r4593] xas regtests

2006-01-26 08:49  tlaino

	* [r4588] Towards the perfection

2006-01-25 17:29  tlaino

	* [r4583] So we delete also .bak files

2006-01-25 12:43  gtb

	* [r4579] coeff masses read from file

2006-01-25 12:41  gtb

	* [r4578] coefficent masses read from file

2006-01-24 19:14  tlaino

	* [r4572] Ok.. fixing the logical syntax ;-)

2006-01-24 19:11  tlaino

	* [r4571] new cleaning script..

2006-01-24 16:06  fawzi

	* [r4564] pbe again numeric error bigger on linux...

2006-01-24 15:13  fawzi

	* [r4563] tpss and pbe rewrite

2006-01-24 09:05  vondele

	* [r4554] correct for numerics (second time)

2006-01-24 09:04  vondele

	* [r4553] reset after print keys

2006-01-23 14:34  tlaino

	* [r4548] few bug fix for library_test

2006-01-23 14:05  vondele

	* [r4547] added new test for topology generate/dump

2006-01-23 13:23  tlaino

	* [r4545] Enabling the TEST program of CP2K.. converted
	  corresponding inpt file

2006-01-23 07:54  tlaino

	* [r4540] resetting after print_keys

2006-01-23 00:07  tlaino

	* [r4539] Old print keys COMPLETELY REMOVED. WOOOOOOOOOF!!!!

2006-01-19 00:07  tlaino

	* [r4518] *** empty log message ***

2006-01-18 15:22  tlaino

	* [r4515] If a geometry is provided with PDB or XYZ file (the only
	  two supported external format) and also a &COORD section
	  is present, than &COORD overwrites all information regarding
	  position of the atoms..

2006-01-18 10:43  fawzi

	* [r4512] corrected unrestricted pbe bug, reset test that used LSD
	  pbe

2006-01-12 21:20  fawzi

	* [r4498] resets file because the relative cutoff of mt now is
	  correctly kept into account, and the energy changed.

2006-01-10 17:21  tlaino

	* [r4489] deleting the .bak files

2006-01-09 17:52  vondele

	* [r4482] change back to low, silent confuses the regtester (no
	  banner output in the output), but the huge output problem should
	  be fixed anyhow.

2006-01-09 15:24  mcgrath

	* [r4479] Changed print level. INTERATOMIC DISTANCES created an
	  11MB output file.

2006-01-09 11:33  tlaino

	* [r4478] CG bug fix and improvements (resetting CG tests).
	  WALLTIME now available to all
	  RUN_TYPE. Cleaning of the old WALLTIME.

2006-01-09 10:01  vondele

	* [r4477] new defaults for GAPW can be circumvented.

2006-01-04 15:20  vondele

	* [r4462] input changes corresponding to zen changes

2006-01-04 10:05  vondele

	* [r4459] added more flavors

2006-01-02 23:10  tlaino

	* [r4456] minor rewriting of few loops for speed-up in parallel..
	  resetting related regtests due to
	  10^-11 numerical differences (reordering of instructions)

2006-01-02 12:52  vondele

	* [r4455] remove redundant ncolvar from input

2005-12-30 06:24  tlaino

	* [r4444] (1) Fast construction of the Gterm for the periodic QM/MM
	  and also for the bloechl decoupling.
	  An additional keyword (for this last case) was added
	  (ANALYTICAL_GTERM) to retrieve the original
	  Ewald scheme. No analytical procedure has been left for QM/MM (th
	  enew interpolated Spline is highly reliable and
	  accurate).
	  (2) Bug fix printing atomic density derived charges without
	  providing the section
	  Added relative new regtests

2005-12-20 21:36  tlaino

	* [r4429] Many things: (1) globenv is now only a POINTER (2) bug
	  fix for GEEP_LIB and added
	  the expansion up to 18 gaussian (16, 17 and 18 with the
	  corresponding regtests)
	  (3) First major clean to remove all TARGET declaration in CP2K..
	  (4) removed two
	  files: coefficient_lists.F and density_types.F (not used in
	  cp2k). Still more work to
	  clean completely the TARGET declaration

2005-12-19 19:33  mcgrath

	* [r4425] MC tests for KG, got rid of one of the QS tests and
	  renamed the other

2005-12-19 11:10  tlaino

	* [r4422] Recovering Metadynamics in CP2K.. bug fix for waring in
	  set_atm_mass and set_bond also for CP2K and
	  not only for QM/MM. Some cosmetics around

2005-12-18 19:26  vondele

	* [r4420] try to fix the instability of the N3* tests

2005-12-17 12:52  tlaino

	* [r4414] Bug fix for argon_nph_plastic.. since PV_AVA e PV_NUM
	  were not used I cleaned them
	  simpar struct.. Resetting other two missed bloechl regtest and
	  also KG new regtest due to
	  a wrong choice of test type

2005-12-17 10:10  tlaino

	* [r4413] Bug fix for CMPLX.. resetting one failing regtest. bug
	  fix for some printing information..
	  Give a default name for PROJECT.

2005-12-17 01:59  gtb

	* [r4410] added a test for standard KG with only energy without
	  force calculation
	  (h2o_energy.inp)

2005-12-16 17:13  tlaino

	* [r4407] Major rewriting of the routines for multipole decoupling
	  (speed-up), bug fix for bounds_local in qmmm
	  printing information for the periodic qmmm run. Resetting the
	  corresponding tests giving wrong results
	  for numerics

2005-12-15 20:10  mcgrath

	* [r4398] A new regtest, for MC with Fist and a biasing potential

2005-12-14 22:02  vondele

	* [r4395] new input format fix

2005-12-13 19:46  vondele

	* [r4390] after newinput fixes

2005-12-13 18:59  marcella

	* [r4389] some fixing for KG

2005-12-13 17:51  vondele

	* [r4387] forgot to reset one test

2005-12-13 17:14  vondele

	* [r4385] reset after new input, small differences due to numerics

2005-12-13 16:39  vondele

	* [r4384] after newinput possibly numerics

2005-12-13 16:37  vondele

	* [r4383] changes after newinput, presumably numerics

2005-12-13 16:35  vondele

	* [r4382] after new input update, numerics

2005-12-13 16:30  vondele

	* [r4381] reset these files after new input changes, presumably
	  numerics

2005-12-13 16:26  mcgrath

	* [r4379] MC volume stuff working again.

2005-12-12 12:46  tlaino

	* [r4366] adding more files to remove

2005-12-12 12:42  tlaino

	* [r4365] new regtest for bloechl. resetting two old regtest for
	  bloechl due to numerical problems

2005-12-09 19:44  mcgrath

	* [r4361] They run with new input, but volume move issue needs to
	  be addressed

2005-12-09 14:13  mcgrath

	* [r4360] fixed one regtest

2005-12-09 11:54  vondele

	* [r4359] fix newinput

2005-12-09 11:52  vondele

	* [r4358] fix new input conversion error

2005-12-08 15:56  marcella

	* [r4357] fixed bug in the calculation of the max radius for the 3
	  center lists

2005-12-08 13:17  tlaino

	* [r4355] bug fix for multipole decouple (now uses the real
	  numerical charge). resetting the related regtest

2005-12-07 15:59  gtb

	* [r4348] fixing some regtests new input, now working again

2005-12-05 07:42  vondele

	* [r4335] fix format for PS extrapolation

2005-12-04 18:04  fawzi

	* [r4332] fixing colvar converting the correct file ;)

2005-12-04 17:51  fawzi

	* [r4331] fixing colvar sections

2005-12-03 21:36  vondele

	* [r4328] update to the new syntax for EXTRAPOLATION PS XYZ ->
	  EXTRAPOLATION_ORDER XYZ

2005-12-03 17:59  vondele

	* [r4326] fix typo

2005-12-03 17:21  vondele

	* [r4325] fix regtest by explicitly setting NGRID to 1, which was
	  an old (incorrect) default

2005-12-02 18:50  tlaino

	* [r4321] bug fix in qm/mm input conversion. regtest fully
	  recovered

2005-12-02 16:12  tkuehne

	* [r4320] TEST_FILES: Two FD Harris regtests added
	  TEST_FILES_RESET: Reset of certain Harris regtest due to numerics
	  H2O-Harris-Debug-NoSCF.inp: FD regtest for the Harris functional
	  (iterated)
	  H2O-Harris-Debug-SCF.inp: FD regtest for the Harris functional
	  (single iteration)

2005-12-02 14:57  vondele

	* [r4318] new input format changes

2005-12-02 14:37  fawzi

	* [r4316] corrected constraints, mostly fixed fist

2005-12-02 14:11  vondele

	* [r4314] adapted to new input

2005-12-02 14:10  vondele

	* [r4313] shorter runtime

2005-12-02 00:25  fawzi

	* [r4297] new input (dropped all printkeys, not fully functional.

2005-11-25 20:16  cjmundy

	* [r4279] New format. CMASS in AU for the nph calculations

2005-11-23 15:54  vondele

	* [r4272] moved (temporarily?) to a new format consistent with the
	  GAPW requirements,
	  is equivalent to the previous version.

2005-11-23 07:39  vondele

	* [r4270] fix format for KR ALL

2005-11-22 15:50  vondele

	* [r4268] added following standard basis sets for the atoms H-Xe if
	  present in the original database
	  BASIS="6-31G*"
	  BASIS="6-31G**"
	  BASIS="6-31++G**"
	  BASIS="6-311++G**"
	  BASIS="6-311++G(2d,2p)"
	  BASIS="6-311++G(3df,3pd)"
	  BASIS="aug-cc-pVDZ"
	  BASIS="aug-cc-pVTZ"
	  BASIS="aug-cc-pVQZ"
	  BASIS="aug-cc-pV5Z"
	  BASIS="IGLO-II"
	  BASIS="IGLO-III"
	  BASIS="Ahlrichs VDZ"
	  BASIS="Ahlrichs pVDZ"
	  BASIS="Ahlrichs VTZ"
	  BASIS="Ahlrichs TZV"
	  BASIS="Sadlej pVTZ"

2005-11-21 14:50  vondele

	* [r4267] use correct order for restarting ...

2005-11-21 14:24  vondele

	* [r4266] regtest GAPW MD

2005-11-21 13:19  vondele

	* [r4264] add special case

2005-11-21 13:01  vondele

	* [r4263] full all with LSD and GAPW

2005-11-18 12:33  vondele

	* [r4260] revives FULL_ALL preconditioner, useful with all-electron
	  calculations

2005-11-17 08:54  marcella

	* [r4257] Reset due to change of the diago from cp_fm_syevx to
	  cp_fm_syevd

2005-11-16 22:28  cjmundy

	* [r4255] Reset argon_nph_plastic.inp

2005-11-16 21:44  marcella

	* [r4251] added_mos

2005-11-15 17:30  marcella

	* [r4250] smearing

2005-11-07 13:07  krack

	* [r4220] updated due to changes in the eigensolver check

2005-11-02 16:06  tkuehne

	* [r4200] New tests added

2005-11-02 16:03  tkuehne

	* [r4199] New HMC regtests

2005-10-12 15:18  tlaino

	* [r4169] new test for xyz as input coordinate file

2005-10-08 05:58  tlaino

	* [r4156] added the test to the list of files to regtest

2005-10-08 05:57  tlaino

	* [r4155] New regtests for conjugate gradients
	  New regtest for qmmm periodic potential

2005-09-27 16:44  tlaino

	* [r4130] updating the cleaning script for xyz files

2005-09-22 08:21  tlaino

	* [r4118] resetting also the other tests for numerics..

2005-09-21 22:04  fawzi

	* [r4117] reset changes due to modification of the numerics of the
	  splines (>1e-12)

2005-09-19 11:57  tchassai

	* [r4109] Example of a spin-unrestricted molecule with TD-DFT

2005-09-16 17:02  mcgrath

	* [r4106] Had to alter the regtest files

2005-09-15 11:48  tkuehne

	* [r4103] TEST_FILES: new regtests
	  H2O-MD-harris.frozen.inp: Frozen density regtest
	  SiO2-Harris-CC.inp, fitPotential: Core correction regtest
	  SiO2_aux_basis_set.inp, fitGTH_BASIS_SET: Direct density
	  collocation regtest
	  H2O-MD-harris.inp: some cleanup

2005-09-13 22:18  tlaino

	* [r4101] Testing NaCl (BHMFT) + H2O

2005-09-13 10:29  tlaino

	* [r4100] Regtest for Fumi-Tosi potential

2005-09-02 12:23  tlaino

	* [r4093] New regtests on the bloechl decoupling periodic images
	  scheme. fully functional

2005-08-31 14:52  krack

	* [r4088] GTH pseudo potential from the "potentials" database.
	  More complete than the POTENTIAL database file.
	  This file will be updated in the future and the file
	  POTENTIAL should become obsolete.

2005-08-30 21:15  krack

	* [r4083] Eigensolver test added

2005-08-30 14:44  marcella

	* [r4082] changed results iin parallel

2005-08-27 18:22  marcella

	* [r4078] example of GAPW_XC

2005-08-26 07:59  fawzi

	* [r4075] added P with the hcth120 functional

2005-08-25 17:30  tkuehne

	* [r4067] Harris regtests are resetted once again: Sorry!

2005-08-23 07:31  marcella

	* [r4057] change in the prefactor of the FULL_SINGLE preconditioner
	  at convergence it does not make any difference

2005-08-22 19:43  tkuehne

	* [r4054] Reset of the Harris regtests since the harris forces are
	  written into the
	  force environment.

2005-08-22 17:57  ikuo

	* [r4051] Check for the electrostatic part of the 1-4 interaction

2005-07-26 14:17  krack

	* [r4023] Langevin dynamics and testing of a proper restart of the
	  Wiener process

2005-07-22 09:45  tlaino

	* [r4012] Correcting the tests to reset!

2005-07-22 09:25  fawzi

	* [r4011] resetting a couple more tests because a couple more fail
	  on the Linux

2005-07-21 23:53  tlaino

	* [r4009] Resetting 3 QMMM tests due to numerical accuracy (the
	  algorithm in pw_spline was slightly changed)

2005-07-21 07:29  marcella

	* [r4001] ops I did from the wrong directory
	  change QS into new input for nai-1.inp

2005-07-20 13:57  marcella

	* [r4000] new input for QS and MGRID
	  
	  VS:
	  ----------------------------------------------------------------------

2005-07-20 13:56  marcella

	* [r3999] new input for QS and MGRID

2005-07-17 08:17  tlaino

	* [r3985] Completing the geep library with 2,3,4 gaussian
	  expansion. added the corresponding regtests

2005-07-16 19:50  tlaino

	* [r3982] New regtests to test the full functionality of GEEP
	  library

2005-07-16 18:33  tlaino

	* [r3981] New test

2005-07-16 18:33  tlaino

	* [r3980] Regtest for peculiar case of grid points.

2005-07-14 17:21  tlaino

	* [r3976] Reorganizing QM/MM tests. Creating a QMMM directory to
	  contain all QM/MM related tests.
	  Cleaning an unused stuff QS/regtest ..

2005-07-12 16:24  tkuehne

	* [r3967] Added test cases to test the energy and force calculation
	  due to the Harris
	  energy functional

2005-07-08 19:48  tlaino

	* [r3961] New tests for qm/mm.. testing the fixed atom list and the
	  correction radius implementation..

2005-07-06 23:14  tlaino

	* [r3955] introducing a new test type for bsse checking.. BSSE
	  regtests (for a 2-body (the classical bsse calculation) and a
	  3-body).

2005-06-23 07:11  tlaino

	* [r3933] opss... don't need to reset the test...

2005-06-22 18:01  tlaino

	* [r3928] resetting QM/MM test.. probably due to some numerical
	  inaccuracy after the cleaning of the ONFO stuff..

2005-06-14 14:13  marcella

	* [r3896] changed in new input style

2005-06-14 07:48  marcella

	* [r3892] new input test for the dft xc and global sections

2005-06-14 07:46  marcella

	* [r3891] tests for the new input for the dft xc and global
	  sections

2005-06-10 10:29  tlaino

	* [r3882] Setting COMPATIBILITY to .false. in order to get the same
	  results obtained before the introduction
	  of this keyword..

2005-06-06 16:05  marcella

	* [r3865] example xas calculation

2005-06-05 19:10  tlaino

	* [r3859] the new regtest sio2-qmmm-gauss-3.inp

2005-06-05 19:09  tlaino

	* [r3858] Restyling of the two tests on silica.. moving from
	  WFN_OPT to MD (to check better possible bugs)..
	  new regtest to check the homo lumo printing..

2005-06-01 13:24  tlaino

	* [r3832] MD section completely parsed with the new input style..
	  please note the new
	  syntax for units in input.. they go before the number and
	  specified beetwen
	  squared brackets.. i.e. [fs] for input variables in
	  femtoseconds..

2005-05-31 16:41  gtb

	* [r3829] bug fix in converting units

2005-05-25 05:44  cjmundy

	* [r3811] NPT with contraints reworked

2005-05-22 14:43  vondele

	* [r3805] testing of distributed rs grids

2005-05-19 16:39  tlaino

	* [r3800] new test on the use of different parameters for QM/MM non
	  bonded interactions..

2005-05-19 13:56  tlaino

	* [r3798] resettig regtests using QM_SUBSYS and MM_SUBSYS in
	  &FIXED_ATOMS section in &CONSTRAINT. Degugged features.

2005-05-17 19:41  tlaino

	* [r3789] fixed atom constraint QM/MM ...

2005-05-17 15:15  tchassai

	* [r3787] Reset SAOP test

2005-05-13 08:27  tlaino

	* [r3782] different parameters for the QM/MM classical nonbonded
	  interactions

2005-05-11 14:40  tlaino

	* [r3773] Test using the CORE_CORRECTION keyword in QM/MM
	  calculations.

2005-05-11 14:32  tlaino

	* [r3772] New tests for PSEUDO-POTENTIAL LINK SCHEME and using an
	  atom different from H as
	  capping atom.

2005-05-01 13:02  krack

	* [r3756] Test for the parallel random number generator (RNG) added

2005-04-29 13:57  vondele

	* [r3751] added a first test on a property calculation (S**2)

2005-04-29 06:21  tchassai

	* [r3749] Adapted to new input for TD-DFPT

2005-04-28 16:20  cjmundy

	* [r3745] Added CU

2005-04-28 16:20  cjmundy

	* [r3744] Test files for CU eam

2005-04-28 16:19  cjmundy

	* [r3743] CU EAM potential in the LLNL input style

2005-04-28 14:55  tchassai

	* [r3742] Updated to new input

2005-04-25 23:26  cjmundy

	* [r3732] RESET water-32_NPT_rest*.inp

2005-04-21 17:34  vondele

	* [r3727] write to the the screen

2005-04-20 15:02  vondele

	* [r3722] added IPBV flexible model

2005-04-19 12:04  vondele

	* [r3715] added various tests to regtest restarting

2005-03-31 21:32  mcgrath

	* [r3694] Shoulda done this all in one step...

2005-03-31 21:32  mcgrath

	* [r3693] more regtest stuff

2005-03-31 21:30  mcgrath

	* [r3692] Updating a regtest...trying to make it shorter

2005-03-29 07:55  vondele

	* [r3686] added Au basis

2005-03-25 15:10  fawzi

	* [r3685] adding W DZVP basis

2005-03-22 15:12  tlaino

	* [r3677] Introducing the interpolator section within the qm/mm
	  section.. much more flecibility in the use of the interpolator
	  kind and parameters

2005-03-15 23:18  tlaino

	* [r3661] adding cleaning stuff for dipole..

2005-03-14 23:42  tlaino

	* [r3653] added PERIODIC keyword into POISSON section.

2005-03-13 13:58  tlaino

	* [r3647] Martyna - Tuckerman 2D : Surfaces..

2005-03-11 21:51  tlaino

	* [r3643] Resetting 2 OT files due to a bug introduced with the
	  last modification of qs_scf.F
	  We should think a little bit better at the protocol when new
	  tests are added...
	  It may happen that before the reference is created (@ 3 am)
	  someone introduces bugs on that specific
	  part of the code tested by the new tests...
	  We should avoid this ... any idea without making every commit
	  somehow like a nightmare?

2005-03-11 08:43  tlaino

	* [r3641] to delete files after regtest

2005-03-10 21:44  marcella

	* [r3638] another test for KG_GPW

2005-03-10 16:44  tlaino

	* [r3634] New regtest on Martyna-Tuckerman decoupling periodic
	  images 3D case

2005-03-10 15:06  vondele

	* [r3632] add tests for OT and SE, restarting of SE

2005-03-09 17:14  vondele

	* [r3628] add cases provided by Juerg

2005-03-09 17:08  vondele

	* [r3627] add test cases provided by Juerg

2005-03-09 11:01  vondele

	* [r3624] Initial regtesting of SE

2005-03-06 18:01  tlaino

	* [r3613] adding files...

2005-03-06 17:47  mcgrath

	* [r3612] The correct topology file

2005-03-06 17:45  mcgrath

	* [r3611] Some MC regtests

2005-03-03 08:13  tchassai

	* [r3603] Reset of the GAPW lsd test case due to refactoring of the
	  GAPW xc

2005-02-28 14:51  tlaino

	* [r3592] Reset QM/MM tests after bug fix on pw_spline setting-up
	  convergence parameter..

2005-02-28 10:36  vondele

	* [r3589] trivial correction

2005-02-25 14:34  vondele

	* [r3588] h2o.inp, bug fix

2005-02-25 14:31  vondele

	* [r3587] added comment in the file

2005-02-25 14:28  vondele

	* [r3586] for resetting particular regtests, to be used with the
	  new regtest script

2005-02-25 14:24  vondele

	* [r3585] added files for reseting regtests, to be used with the
	  new regtest script

2005-02-24 14:25  vondele

	* [r3580] file added to specify the different regtests that can be
	  run.
	  Will be part of the new do_regtest script that is to be added to
	  cvs one day soon.

2005-02-24 13:37  tlaino

	* [r3579] getting rid of the new input.. restoring the old
	  convergence threshold..
	  only C4H10-qmmm-gauss-6.inp and C4H10-qmmm-gauss-7.inp should be
	  resetted.

2005-02-23 13:01  tlaino

	* [r3570] formatted the input to the new input style

2005-02-21 22:24  tlaino

	* [r3564] Speeding up a little bit.. ;-)

2005-02-21 20:11  tlaino

	* [r3561] testing the splitting of the mm_index on two lines...

2005-02-21 18:38  marcella

	* [r3559] test for KG_GPW

2005-02-20 22:17  tlaino

	* [r3552] changed the radius of the MM link atom and added two more
	  tests for the FIX_ATOM keyword...

2005-02-18 14:11  gtb

	* [r3547] added test for KGPOL

2005-02-16 16:48  vondele

	* [r3542] fasten test

2005-02-16 14:19  tlaino

	* [r3541] restored the test of L-BFGS-B test.

2005-02-16 07:16  marcella

	* [r3536] fix some mess

2005-02-15 18:46  marcella

	* [r3534] some additional tests for GAPW

2005-02-12 12:14  tlaino

	* [r3511] added a cleaning command line to purge everything after
	  regtest.

2005-02-11 16:15  gtb

	* [r3506] kg_coefficients using the new input style

2005-02-11 14:19  tchassai

	* [r3504] Adapted TDDFPT to new input

2005-02-11 13:16  tchassai

	* [r3502] Regtest for:
	  SAOP
	  Gradient/Non-Gradient xc fuctionals

2005-02-10 14:56  tlaino

	* [r3492] Fixing tests after introduction of the NOCENTER
	  keywords..

2005-02-09 14:57  gtb

	* [r3486] added KG

2005-02-09 14:56  gtb

	* [r3485] Initial regtesting of KG models

2005-02-08 23:18  cjmundy

	* [r3483] buggy input fixed

2005-02-08 23:12  cjmundy

	* [r3482] remove

2005-02-08 20:07  cjmundy

	* [r3481] NEW NH3 examps

2005-02-08 20:01  cjmundy

	* [r3480] NH3

2005-02-04 19:11  ikuo

	* [r3468] Protein benchmark. (charge/impr not corrected yet)

2005-02-04 09:15  vondele

	* [r3466] new tests for mulliken constraints

2005-02-03 21:49  cjmundy

	* [r3463] NEE stuff

2005-02-03 21:49  cjmundy

	* [r3462] New constrain regtest

2005-02-03 17:15  cjmundy

	* [r3459] working example

2005-02-02 18:10  ikuo

	* [r3452] PARA_RES example test

2005-02-02 18:03  ikuo

	* [r3451] Update the resiude column for use with para_res

2005-01-30 21:53  vondele

	* [r3441] restart init

2005-01-30 21:12  cjmundy

	* [r3440] NEW regtest for NPT_F and williams

2005-01-29 14:18  tlaino

	* [r3436] More tests on generalized charge shift.. NO CHANGES in
	  REGTESTS!

2005-01-27 20:16  cjmundy

	* [r3431] PSF and PDB for big water

2005-01-27 20:14  cjmundy

	* [r3430] Big water test

2005-01-25 22:38  cjmundy

	* [r3423] fix

2005-01-25 22:33  cjmundy

	* [r3422] IPBV regtest files

2005-01-24 20:15  cjmundy

	* [r3418] IPBV commits.

2005-01-22 23:52  tlaino

	* [r3416] Modified the butane.pot to be used also for other
	  molecules...
	  Include a bigger qm/mm example with link atom to check in the
	  future possible
	  changes to the topology building/reorganization/ blah blah blah
	  ;-)

2005-01-22 14:48  vondele

	* [r3412] update to the version in QS/tests

2005-01-22 14:20  vondele

	* [r3411] test with soft basis set

2005-01-22 11:08  tlaino

	* [r3409] fixing path for parmfile and adding CTL2 CTL2 CTL2 bend
	  in butane parmfile
	  It doesn't affect any result

2005-01-21 23:27  ikuo

	* [r3406] Longer alkane example

2005-01-21 23:26  ikuo

	* [r3405] Longer alkane chain example

2005-01-21 20:46  marcella

	* [r3403] more all electrons basis sets

2005-01-21 13:47  tlaino

	* [r3402] adding more files to delete...

2005-01-20 22:35  ikuo

	* [r3400] Actual CHARMM FF. Only modification is at the line
	  "NONBOND"

2005-01-20 22:34  ikuo

	* [r3399] Change to more reasonable timestep

2005-01-20 22:33  ikuo

	* [r3398] "PROJECT" name is corrected

2005-01-20 16:57  cjmundy

	* [r3395] constraints no in input correctly

2005-01-18 19:27  ikuo

	* [r3392] Check for changes in intra forces...

2005-01-17 17:14  tlaino

	* [r3388] new test added.. testing scale_factor

2005-01-17 11:17  tlaino

	* [r3386] FIXING PDB FORMAT.

2005-01-17 10:08  tlaino

	* [r3385] test MD with link qm/mm

2005-01-17 09:32  tlaino

	* [r3384] just a little change in the MM_POTENTIAL file. Nothing
	  really matters...

2005-01-14 12:12  tlaino

	* [r3379] Ok.. restoring the GEO_OPT.. just checking that it
	  doesn't fail...
	  Introducing another test to check WILLIAMS with MD...

2005-01-14 11:59  tlaino

	* [r3378] moving the test from GEO_OPT to MD

2005-01-14 00:28  ikuo

	* [r3377] Another example to play with.

2005-01-13 21:49  tlaino

	* [r3373] Added test for Williams potential. Shouldn't it be called
	  Buckingham potential?

2005-01-13 08:55  tlaino

	* [r3370] more tests to check the generation of topology in qm/mm
	  runs

2005-01-11 00:51  tlaino

	* [r3364] New tests for qm/mm link.

2005-01-11 00:04  tlaino

	* [r3362] Input file testing qm/mm links (IMOMM scheme).

2005-01-09 19:36  tlaino

	* [r3358] Speeding up the test. Few atoms in a smaller cell...

2005-01-09 19:35  tlaino

	* [r3357] Restoring the old values for energies (defining RCUT_NB
	  to the old default value)

2005-01-06 21:15  vondele

	* [r3349] added further test

2005-01-03 17:59  tlaino

	* [r3331] New test for the topology part.

2005-01-03 12:05  tlaino

	* [r3329] Changing grid for water_3 tests after Chris debug. The
	  regtest reference must be changed. This result is the correct!!

2005-01-03 10:46  tlaino

	* [r3328] Using a value for the grid mesh that can be used for
	  FFTSG too..

2005-01-03 05:33  cjmundy

	* [r3327] new

2005-01-03 05:32  cjmundy

	* [r3326] NEW regtest

2005-01-03 05:29  cjmundy

	* [r3325] New examples

2004-12-30 14:14  tlaino

	* [r3318] Ok.. modifying the molecule name also in this test...

2004-12-30 12:40  tlaino

	* [r3317] Use in a consistent manner the specification of molecule
	  name. Using TER for
	  PDB or using different mol_name in COORD and PSF. Why should two
	  molecule have
	  the same name if they are not bonded? Fix this bug in input
	  specification.
	  No change in regtests results. (checked!)

2004-12-29 22:55  tlaino

	* [r3316] Adding a qm/mm test checking the mechanical coupling

2004-12-27 15:29  tlaino

	* [r3309] Modifying input options to speed up this execution test..

2004-12-27 14:08  tlaino

	* [r3308] Updating the cleaning script

2004-12-27 11:44  tlaino

	* [r3307] New test for qm/mm : geometry optimization with PSF input
	  file...

2004-12-27 11:14  tlaino

	* [r3306] New regtest for pure PME.. Checked numerical Vs
	  analytical derivatives...

2004-12-26 18:39  vondele

	* [r3303] additional tests

2004-12-21 19:33  cjmundy

	* [r3291] Update

2004-12-21 19:10  cjmundy

	* [r3290] Plastic deformation example

2004-12-19 21:25  tlaino

	* [r3277] Ok.. If we don't check anymore derivatives during
	  regtests let's do at least 2 steps of MD.

2004-12-19 20:39  tlaino

	* [r3275] Deleting old qmmm_tests...
	  New series of tests.. logically organized.. checking analytical
	  derivatives w.r.t. numerical..
	  Dynamics.. with the gaussian method and with the old grid style.

2004-12-19 20:38  tlaino

	* [r3274] New QS regtest to check the functionality of the qs_debug
	  module, PRINT HIGH and PRINT DEBUG (previously deprecated!)

2004-12-19 16:19  gtb

	* [r3268] tests for sprik's 64 water

2004-12-19 16:17  gtb

	* [r3267] test for sprik's 64 waters

2004-12-07 09:52  tlaino

	* [r3237] modifying qm/mm syntax...

2004-12-07 07:53  tlaino

	* [r3236] File pathname were wrong...

2004-12-07 00:37  tlaino

	* [r3235] New test : 2 different kinds of molecules...

2004-12-06 15:53  tlaino

	* [r3230] Changing slightly the qm/mm test.. increasing cutoff and
	  box to bypass the failure..

2004-12-06 15:34  tlaino

	* [r3229] Deleting Test connected to LBFGS...

2004-12-02 19:28  ikuo

	* [r3216] PSF read test

2004-12-01 23:03  cjmundy

	* [r3212] LJ example.

2004-11-24 09:55  tlaino

	* [r3185] Moving FFTW -> FFTSG .. Nothing should change...

2004-11-17 09:48  tlaino

	* [r3136] Using new input style for qm/mm regtests...

2004-11-15 20:23  cjmundy

	* [r3131] Rhombohedral input

2004-11-15 15:09  fawzi

	* [r3126] old & new mixed

2004-11-12 09:05  vondele

	* [r3116] tests for running H LSD

2004-11-11 19:58  cjmundy

	* [r3114] Very friendly input parser. Must have
	  phd in grammar

2004-11-11 19:49  cjmundy

	* [r3113] Sapphire example

2004-11-11 17:34  vondele

	* [r3110] use test type 2 (greps for "POTENTIAL ENERGY", whereas
	  type 1 goes for "Total energy:")

2004-11-11 17:16  tlaino

	* [r3109] Adding NPT_I to regtest Fist. It's also memory leaks
	  freeeeeeeeeee!

2004-11-10 21:20  cjmundy

	* [r3101] REGETS NPT_I for argon

2004-11-10 21:11  cjmundy

	* [r3099] NPT_I example for argon 108

2004-11-10 09:45  vondele

	* [r3082] added an energy test for FIST (requires updated
	  do_regtest script)

2004-11-10 00:39  ikuo

	* [r3079] Add entry for FIST

2004-11-10 00:32  ikuo

	* [r3078] Initial files for FIST regtest

2004-11-10 00:25  ikuo

	* [r3077] sample butane param file

2004-11-09 20:00  ikuo

	* [r3075] Not used anymore

2004-11-08 09:42  tchassai

	* [r3066] Corrected typo.

2004-11-08 08:28  tchassai

	* [r3065] Adapted to new ELECTRONIC_SPECTRA runtype.

2004-11-05 10:38  vondele

	* [r3052] added AD tests

2004-11-05 01:01  ikuo

	* [r3049] Another example for testing mainly torsions

2004-11-05 00:58  ikuo

	* [r3048] Proper charmm force field atom name

2004-11-04 19:56  ikuo

	* [r3040] Butane PDB

2004-11-02 20:39  vondele

	* [r3030] limit the number of iterations

2004-11-02 09:07  vondele

	* [r3027] added further regtests for restricted like calculations

2004-10-29 20:37  ikuo

	* [r3020] Add fake IMPR entry to help start debugging IMPR

2004-10-28 18:11  ikuo

	* [r3014] TIP3 potential

2004-10-28 18:10  ikuo

	* [r3013] sample input update

2004-10-27 22:06  ikuo

	* [r3003] Another file for debug

2004-10-27 22:05  ikuo

	* [r3002] Example for dipeptide in water

2004-10-27 20:49  ikuo

	* [r3001] Modify input so that NONBOND now matches those of PINY.
	  Problem, CT3 for N-Terminus have non standard qeff charge.
	  Resolution, N-Term CT3 is now called CXX with its own charge.

2004-10-27 06:46  vondele

	* [r2998] remove obsolete files

2004-10-26 17:29  ikuo

	* [r2994] Put in the correct charges for each atom

2004-10-26 17:28  ikuo

	* [r2993] More sample input files

2004-10-26 17:27  ikuo

	* [r2992] PDB files for sample inputs

2004-10-26 09:11  vondele

	* [r2989] outdated outputs removed

2004-10-22 15:13  gtb

	* [r2969] input for 32 water

2004-10-21 12:40  vondele

	* [r2955] add Cu potential

2004-10-21 11:44  vondele

	* [r2954] added Cu testcase (both topology and GAPW problems)

2004-10-19 10:42  marcella

	* [r2941] GAPW : regtest

2004-10-16 19:58  vondele

	* [r2924] test cases for the BFGS and LBFGS optimisers

2004-10-11 23:18  ikuo

	* [r2912] Constraint is its own section now...

2004-10-11 23:07  ikuo

	* [r2910] Change in input file section for constraints and force
	  field parm file

2004-10-01 00:00  ikuo

	* [r2889] Add charges to the atom types...

2004-09-24 08:04  fawzi

	* [r2867] Switched PBE to the new routines

2004-09-23 23:45  fawzi

	* [r2863] a sample of the new input, still very partial

2004-09-15 17:39  tlaino

	* [r2842] bug fix for tests...

2004-09-15 15:13  tlaino

	* [r2840] Changed tests for qm/mm... teo.

2004-08-23 07:33  tlaino

	* [r2771] QMMM tests modified in order to use less cpu time.
	  Reduced CUTOFF, using a small
	  basis set.

2004-08-23 07:30  tlaino

	* [r2769] Copying qmmm tests in test/QS/ with reasonable input
	  values..
	  Tests in regtest are just for checking. No reasonable results
	  have to be expected
	  from those input files.

2004-08-18 07:54  marcella

	* [r2743] GAPW : all electron potential parameters

2004-08-09 15:37  vondele

	* [r2716] cleaned last line

2004-08-09 15:12  vondele

	* [r2714] OT and occupation

2004-08-07 14:43  tlaino

	* [r2710] Modifying the position of the water molecules. teo.

2004-08-05 19:34  vondele

	* [r2706] more complete OT testing

2004-07-31 19:14  vondele

	* [r2694] added added_mos test

2004-07-25 13:29  tlaino

	* [r2676] Modified test on qm/mm using gaussians. teo.

2004-07-20 13:50  vondele

	* [r2663] added isokin test

2004-07-18 04:55  cjmundy

	* [r2656] nvt examples`

2004-07-09 09:43  vondele

	* [r2643] remove verlet_skin

2004-07-08 09:15  vondele

	* [r2637] update

2004-06-25 14:00  fawzi

	* [r2610] * new test with two collective variables

2004-06-25 13:23  tlaino

	* [r2608] Modifying Project for H2O-qmmm.inp. Introducing new test
	  for 3 molecules of water treating the
	  QM/MM electrostatic coupling with gaussian functions.

2004-06-24 16:41  krack

	* [r2585] New basis sets for second row elements added

2004-06-24 16:03  gtb

	* [r2583] *** empty log message ***

2004-06-24 16:02  gtb

	* [r2582] test for sprik kg 32 water molecules

2004-06-24 08:28  tlaino

	* [r2575] Bug fix for Ar-qmmm test. GTH_BASIS_SET ill-defined...

2004-06-22 21:43  ikuo

	* [r2570] Added additional entries not in FF file.

2004-06-22 17:05  cjmundy

	* [r2564] 512 example

2004-06-22 10:09  tlaino

	* [r2562] Modified tests for QM/MM. Ar-qmmm: Just mechanical
	  coupling.
	  H2O-qmmm.inp: Electrostatic coupling. Still more work to do for
	  the MM part!!

2004-06-22 00:26  ikuo

	* [r2558] Version #1 input example for alpha helix deca alanine.

2004-06-19 17:31  cjmundy

	* [r2554] ....

2004-06-15 23:02  cjmundy

	* [r2536] attempt 4

2004-06-15 21:36  ikuo

	* [r2535] Effective charges for force fields

2004-06-15 21:32  cjmundy

	* [r2533] attempt 3

2004-06-15 06:30  cjmundy

	* [r2527] attempt 2

2004-06-14 18:00  ikuo

	* [r2526] Need for params...

2004-06-14 17:30  cjmundy

	* [r2524] attemp 1

2004-06-14 17:05  ikuo

	* [r2523] start again...

2004-06-13 18:27  gtb

	* [r2518] test input for h2o dimer (by now,does not work!)

2004-06-11 15:24  cjmundy

	* [r2515] Argon inp

2004-06-11 08:34  fawzi

	* [r2514] removing LDA_CORE option.

2004-06-08 17:59  cjmundy

	* [r2502] version 3?

2004-06-08 00:04  ikuo

	* [r2497] #3 Turn on the force field section.

2004-06-07 23:24  cjmundy

	* [r2495] #2

2004-06-07 19:53  ikuo

	* [r2492] Fresh Start...

2004-06-06 16:42  mcgrath

	* [r2488] removed the offending verlet_skin line so the files don't
	  crash

2004-05-29 12:22  tlaino

	* [r2460] Modifying H2O-qmmm.inp: this test still checks QM/QM
	  partitioning.
	  deleted keyword LDA_CORE (present in the input and due to the
	  last changes in the
	  atomic_kind.F, was producing the failure of the regtesti.
	  LDA_CORE is primarily
	  associated to the tpss job and not to the QM/MM)

2004-05-12 14:45  vondele

	* [r2382] trivial farming example

2004-05-11 13:09  fawzi

	* [r2380] added tpss test.

2004-05-11 12:35  fawzi

	* [r2379] tpss LDA test

2004-05-11 12:34  fawzi

	* [r2378] New basissets

2004-05-11 11:44  fawzi

	* [r2377] using pade functional

2004-05-10 20:01  fawzi

	* [r2371] adding meta and qmmm tests.

2004-05-10 20:01  fawzi

	* [r2370] sample metadynamic input

2004-05-10 20:00  fawzi

	* [r2369] sample qmmm input file (actually qm/qm at the moment)

2004-04-29 17:25  ikuo

	* [r2339] Change the syntax for constraint.

2004-04-21 16:02  cjmundy

	* [r2311] Input file for constraints

2004-04-13 19:17  krack

	* [r2288] GTH PP data set for Ru with LDA (PADE) corrected and for
	  BP86 added

2004-04-06 09:11  vondele

	* [r2270] correct typo

2004-04-06 08:58  vondele

	* [r2269] more extended testing of the new xc routines

2004-04-06 08:37  vondele

	* [r2268] use old functional routines for PBE for the time being

2004-03-30 08:02  krack

	* [r2246] now ../POTENTIAL is used in tests/QS

2004-03-30 08:00  krack

	* [r2245] Update, new basis sets (TZV2P), 10 MD steps (NVE)

2004-03-08 12:10  vondele

	* [r2186] added ZrO.inp to TEST_FILES and speed up

2004-03-08 11:06  krack

	* [r2185] due to bug in qs_core_hamiltonian -> lppnl

2004-03-07 10:09  vondele

	* [r2181] added OLYP O and H

2004-03-02 10:45  vondele

	* [r2157] added thermostating regtests (3,4 fail)

2004-03-01 17:43  gtb

	* [r2156] test results for coefficients optimization (liquid LiI)

2004-03-01 17:40  gtb

	* [r2155] KG_pol test for liquid LiI (optimization of coefficients)

2004-02-27 17:25  gtb

	* [r2141] KG with polarization - LiI dimer tests

2004-02-27 17:23  gtb

	* [r2140] potential/basis_set databases for KG

2004-02-27 16:33  gtb

	* [r2139] Ar example(64 atoms) working with current version

2004-02-27 16:31  gtb

	* [r2138] removed old examples no longer working

2004-02-27 16:26  gtb

	* [r2137] removed outdated files

2004-02-27 15:17  gtb

	* [r2136] test results for LiI dimer

2004-02-27 15:16  gtb

	* [r2135] input for LiI dimer

2004-02-27 15:16  gtb

	* [r2134] test results for liquid LiI

2004-02-27 15:13  gtb

	* [r2133] replaced coordinates with better ones

2004-02-27 14:28  gtb

	* [r2132] updated test suite for liquid LiI

2004-02-27 13:44  gtb

	* [r2131] up-to-date test suite for solid LiI (KG dynamics)

2004-02-27 12:54  gtb

	* [r2130] up to date test suite for KG dynamics LiI

2004-02-22 14:41  vondele

	* [r2109] update with a &FARMING section

2004-02-20 14:21  vondele

	* [r2101] example farming input

2004-02-16 14:59  krack

	* [r2084] new GTH basis sets for H to F

2004-02-11 12:35  vondele

	* [r2079] added MPI option

2004-02-01 20:23  vondele

	* [r2058] update for Ar-3.inp

2004-01-31 13:53  vondele

	* [r2038] added tests (different pseudos)

2004-01-31 13:41  vondele

	* [r2037] further files testing also PBE

2004-01-30 18:12  vondele

	* [r2035] more checks of non-cubic boxes

2004-01-28 20:43  vondele

	* [r2027] add pyridine.inp

2004-01-28 20:41  vondele

	* [r2026] added test for non-cubic boxes and molecular states /
	  wannier

2004-01-28 18:42  vondele

	* [r2023] forgotten files. Hopefully the end of a very sloppy
	  commit

2004-01-28 15:15  vondele

	* [r2014] Initial commit for regtesting cp2k automatically.

2004-01-24 10:27  krack

	* [r1991] Br DZVP-GTH-PADE added

2004-01-19 07:06  krack

	* [r1965] Iodine PP for BLYP added

2003-12-27 14:06  vondele

	* [r1929] added H-Ar 6-311++G(3df,2pd)-like basis sets for QS
	  GTH-BLYP

2003-12-19 17:04  vondele

	* [r1920] All QS example inputs back to working again

2003-12-19 13:58  krack

	* [r1917] test input for BFGS optimizer

2003-12-19 12:39  tchassai

	* [r1916] Adopted to changes in input format.

2003-12-17 13:10  krack

	* [r1914] New POTENTIAL file obtained by an automatic update of the
	  the PP database in potentials/

2003-12-10 14:15  vondele

	* [r1878] updated version for bug hunting

2003-12-06 18:11  krack

	* [r1859] DZV -> SZV for Ba

2003-12-05 16:17  krack

	* [r1855] Barium added (NOT tested)

2003-11-27 18:16  ikuo

	* [r1829] example input file from Fawzi...

2003-11-21 17:07  mcgrath

	* [r1811] working input files

2003-11-20 20:25  vondele

	* [r1808] Let's only have pseudos that explicitly give the name. To
	  avoid mistakes (happening again).

2003-11-20 09:03  tchassai

	* [r1807] Now it really works.

2003-11-20 08:12  tchassai

	* [r1806] 2nd try. Changed coordinates.

2003-11-19 10:10  tchassai

	* [r1803] New file for 256 waters.

2003-11-18 18:20  vondele

	* [r1800] and put in the old coordinates as a reference

2003-11-18 18:16  ikuo

	* [r1799] Clean up the test input file...

2003-11-14 12:44  tchassai

	* [r1779] Adapted to new program version.

2003-11-11 17:08  vondele

	* [r1747] removed redunant &SETUP cell stuff

2003-11-10 21:28  mcgrath

	* [r1744] Input files for Monte Carlo stuff

2003-11-10 21:14  vondele

	* [r1742] added a water molecule

2003-11-10 00:06  ikuo

	* [r1740] New input file with coordinate from Joost

2003-11-06 09:19  vondele

	* [r1722] Added WF_INTERPOLATION PS 3 to the input (and made the
	  timestep OK)

2003-11-06 01:38  ikuo

	* [r1719] New inputs

2003-10-26 16:15  gtb

	* [r1700] removed the run_type component from setup_parameters_type

2003-10-09 15:14  krack

	* [r1669] intermediate hack removed

2003-10-09 11:09  krack

	* [r1668] updated

2003-10-09 10:56  krack

	* [r1667] updated due to most recent changes.

2003-10-09 10:56  krack

	* [r1666] update for checking read_particle_set

2003-09-26 14:01  tchassai

	* [r1639] Adapted to changes in CP2K

2003-09-18 09:09  krack

	* [r1619] Ti for BLYP added

2003-09-16 16:34  cjmundy

	* [r1614] New input

2003-09-16 10:08  krack

	* [r1612] Ca basis set for LDA added and typo fixed

2003-09-16 10:02  krack

	* [r1611] Ca PP for LDA added

2003-09-16 09:36  krack

	* [r1610] Basis set for Ca PBE added

2003-09-16 09:33  krack

	* [r1609] Ca with PBE

2003-09-12 15:44  krack

	* [r1599] more basis sets for PBE

2003-09-12 15:00  krack

	* [r1598] more GTH PP for PBE

2003-09-11 08:07  krack

	* [r1593] Many SZV basis set for OT, basis sets for PBE and some TM
	  basis sets added
	  in order to have more fun with CP2K

2003-09-11 08:04  krack

	* [r1592] Some PPs for PBE added and a PP for Y

2003-09-05 04:46  cjmundy

	* [r1575] New input

2003-09-04 18:30  cjmundy

	* [r1573] Try this, Joost!

2003-08-30 02:24  ikuo

	* [r1556] Sample pdb file for 1, 2, and 32 waters

2003-08-30 02:22  ikuo

	* [r1555] Example input file for molecular state with topology
	  generate

2003-08-15 00:43  ikuo

	* [r1532] Example file for the PSF read. No constraint yet. Will be
	  added later.

2003-08-11 08:52  tchassai

	* [r1522] An input file with TDDFPT switched on.

2003-08-04 00:48  cjmundy

	* [r1476] New templates for merged input

2003-07-12 15:47  cjmundy

	* [r1440] Input file for parallel MD with NVT

2003-07-10 10:56  vondele

	* [r1432] 1.0E-7 energy conservation using tight settings

2003-07-06 18:55  vondele

	* [r1418] somewhat more realistic (?) setting for some of the
	  parameters

2003-07-02 11:58  krack

	* [r1410] benchmark update (TIP5P configurations, at least 20 ps
	  equilibrated)

2003-06-23 14:10  fawzi

	* [r1376] changes due to corrected xc splines and screening in core
	  hamiltonian.

2003-06-17 16:07  fawzi

	* [r1368] adding outputs to test against.

2003-06-17 12:19  fawzi

	* [r1358] added outputs for automatic tests

2003-06-12 18:13  jgh

	* [r1355] Updated input for RS_GRID check

2003-05-30 09:32  vondele

	* [r1320] made the examples hint at fftsg to help the innocent user

2003-05-07 16:16  vondele

	* [r1299] keep some old options alive, for debugging :-(

2003-05-02 18:09  fawzi

	* [r1291] sample qs_md input

2003-03-27 10:35  fawzi

	* [r1217] removed trace

2003-03-26 17:20  fawzi

	* [r1213] added an impot for ep.

2003-03-18 17:18  krack

	* [r1183] First-row transition metal basis sets added for GTH PPs

2003-03-18 14:11  krack

	* [r1182] GTH PPs for first-row transition metals added.

2003-02-27 17:32  jgh

	* [r1158] *** empty log message ***

2003-02-27 12:26  jgh

	* [r1155] *** empty log message ***

2003-02-21 08:33  krack

	* [r1136] Water benchmark

2003-02-04 14:04  vondele

	* [r1113] adding these non-working inputs for debugging only :
	  notice this is not real tip4p water

2003-01-30 14:34  vondele

	* [r1106] Energy conserving MD example
	  CVS
	  ----------------------------------------------------------------------

2003-01-24 18:29  vondele

	* [r1095] Example files for OT.

2003-01-24 12:38  krack

	* [r1090] Triplett example for MULTIP keyword

2003-01-24 11:53  vondele

	* [r1088] NO2 radical (near equilibrium geometry) : gives HOMOS
	  LUMOS DENSITIES with LSD

2003-01-06 16:57  gtb

	* [r1053] new test for water (64 molecules)

2003-01-06 16:55  gtb

	* [r1052] new test for water

2003-01-06 16:53  gtb

	* [r1051] new test for 64 water molecules

2003-01-06 16:50  gtb

	* [r1050] new test for h2o (64 molecules)

2003-01-06 16:50  gtb

	* [r1049] new water test (64 molecules)

2003-01-06 16:49  gtb

	* [r1048] new test, 64 water molecules

2002-11-19 05:47  cjmundy

	* [r987] Bug

2002-11-16 21:34  cjmundy

	* [r977] New input

2002-11-16 21:27  cjmundy

	* [r976] New input

2002-11-16 21:24  cjmundy

	* [r975] New input and examples

2002-11-16 21:22  cjmundy

	* [r974] deleted for lack of generality

2002-11-13 00:34  cjmundy

	* [r971] Al_2O_3 hexagonal unit cell

2002-11-13 00:34  cjmundy

	* [r970] removed

2002-11-13 00:31  cjmundy

	* [r969] removing

2002-10-25 13:41  hforbert

	* [r948] Author: hforbert
	  Added path integral test case, fixed minimal support of path
	  integrals in
	  code (part was missing from my side, part was broken by other
	  people :) )

2002-10-23 15:53  gtb

	* [r945] coordinates

2002-10-23 15:51  gtb

	* [r944] temperaturee

2002-10-23 15:51  gtb

	* [r943] ener

2002-10-23 15:50  gtb

	* [r942] radial distrib funct for 64 ar kgmd simualtion

2002-10-23 15:49  gtb

	* [r941] output for 64 ar md simulation (slater+pz+llp, cutoff 48)

2002-10-23 15:47  gtb

	* [r940] dat file for 64 ar atoms

2002-10-23 15:46  gtb

	* [r939] set file for 64 ar atoms

2002-10-23 15:45  gtb

	* [r938] input for 64 Ar MD simulation (nve)

2002-10-23 15:36  gtb

	* [r937] ne rdf from classical simulation (FIST)

2002-10-23 15:35  gtb

	* [r936] radial distribution function

2002-10-23 15:34  gtb

	* [r935] *** empty log message ***

2002-10-23 15:33  gtb

	* [r934] energies

2002-10-23 15:32  gtb

	* [r933] coordinates

2002-10-23 15:30  gtb

	* [r932] output for 5000 step md with Slater-PZ-llp fuctionals,
	  cutoff 48

2002-10-23 15:29  gtb

	* [r931] database for basis set

2002-10-23 15:28  gtb

	* [r930] POTENTIAL database

2002-10-23 15:27  gtb

	* [r929] input file for 64 Ne MD (nve)

2002-10-23 15:23  gtb

	* [r928] set file for 64 Ne simulation

2002-10-23 15:17  gtb

	* [r927] .dat file for 64 Ne atoms. Coordinates and velocities in
	  au

2002-10-14 16:56  gtb

	* [r895] debug test

2002-10-14 16:52  gtb

	* [r894] argon debug test

2002-10-14 16:48  gtb

	* [r893] argon tests

2002-10-14 16:47  gtb

	* [r892] *** empty log message ***

2002-10-14 16:45  gtb

	* [r891] debug test

2002-10-14 16:37  gtb

	* [r890] debug tests

2002-10-14 16:12  gtb

	* [r889] tests for debugging

2002-09-25 10:28  gtb

	* [r834] first kg test set

2002-09-23 12:46  gtb

	* [r814] Fist output for 3 h2o, 5 md steps

2002-09-23 12:45  gtb

	* [r813] Example file for 3 water molecules. Read atom coords from
	  &COORD ...&END

2002-09-23 12:44  gtb

	* [r812] example file for 3 water molecule. NO .dat file is needed

2002-09-23 02:37  cjmundy

	* [r811] Solid corundnum.

2002-09-23 01:25  cjmundy

	* [r810] 1000 step NVE run for 512 SPC/E water

2002-09-23 01:15  cjmundy

	* [r809] Output from 50 000 step NPT_I MD run

2002-09-23 01:14  cjmundy

	* [r808] new set files

2002-09-21 23:55  cjmundy

	* [r801] SPCE constrained water

2002-09-21 23:54  cjmundy

	* [r800] Propane both Flexible and Constrained

2002-09-17 10:28  krack

	* [r794] Ti GTH-PADE added

2002-07-05 14:46  fawzi

	* [r615] Added pao input files.

2002-06-20 10:57  gtb

	* [r582] test output for minimization

2002-06-20 10:55  gtb

	* [r581] optimized pw coefficents needed to start md

2002-06-20 10:54  gtb

	* [r580] input for minimization for the solid config in lii.dat

2002-06-20 10:51  gtb

	* [r579] input for MD of solid lii

2002-06-20 10:50  gtb

	* [r578] solid test for Chris

2002-06-20 10:49  gtb

	* [r577] solid test for chris

2002-05-29 14:06  gtb

	* [r473] test minimziation optut starting from ao basis coefs

2002-05-29 14:05  gtb

	* [r472] test minimzation optput starting from gaussian coefs

2002-05-29 14:04  gtb

	* [r471] test dimer complete basis

2002-05-29 14:01  gtb

	* [r470] test dimer complete basis set

2002-05-29 14:00  gtb

	* [r469] test dimer with complete basis set

2002-05-29 14:00  gtb

	* [r468] *** empty log message ***

2002-05-29 13:49  gtb

	* [r467] test dimer with compltete basis set

2002-05-16 15:01  fawzi

	* [r431] updated output because now in the output there are some
	  new lines (that gave problems for to my auto test when comparing
	  to the previous output).

2002-05-13 17:53  gtb

	* [r427] test for Chris

2002-05-13 17:51  gtb

	* [r426] forces from optimzied coefs

2002-05-13 17:50  gtb

	* [r425] forces from optimized coefs

2002-05-13 17:48  gtb

	* [r424] forces from optimized cofs

2002-05-13 17:47  gtb

	* [r423] forces from otpimzied coefs

2002-05-13 17:46  gtb

	* [r422] forces from optimized ceofficents

2002-05-13 17:43  gtb

	* [r421] new optimized coefs

2002-05-13 17:42  gtb

	* [r420] new optimization output (initializint with ao)

2002-05-13 17:41  gtb

	* [r419] new test for Chris

2002-05-09 16:27  gtb

	* [r403] optimized coefficents

2002-05-09 15:47  gtb

	* [r402] coefs from optimzed coefs

2002-05-09 15:45  gtb

	* [r401] forces on coefs (opt coefs)

2002-05-09 15:44  gtb

	* [r400] fpces on part (optimiz. coefs)

2002-05-09 15:43  gtb

	* [r399] forces on part (optimized coefs)

2002-05-09 15:42  gtb

	* [r398] forces on part (from optimized coefs)

2002-05-09 15:40  gtb

	* [r397] output for minimization (initial guess: simple gaussian)

2002-05-09 15:39  gtb

	* [r396] new test

2002-05-09 15:38  gtb

	* [r395] new test for Chris (correct basis set, only s functions)

2002-05-09 15:37  gtb

	* [r394] new test for Chris

2002-05-09 15:36  gtb

	* [r393] new test for chris (correct basis function for dimer)

2002-05-03 16:05  gtb

	* [r368] test for chris (diis)

2002-04-30 17:59  gtb

	* [r354] test for Chris

2002-04-30 17:58  gtb

	* [r353] test for chris

2002-04-30 17:52  gtb

	* [r352] files for Chris

2002-04-30 17:50  gtb

	* [r351] files for chris

2002-04-30 17:48  gtb

	* [r350] *** empty log message ***

2002-04-18 09:16  krack

	* [r307] Test inputs for the smearing of the MO occupation numbers.

2002-04-16 16:18  krack

	* [r294] Quickstep test suite.

2002-04-15 23:18  cjmundy

	* [r291] tests for Prof. Krack

2001-12-09 14:19  jgh

	* [r166] New input with CELL definition in &SETUP

2001-12-01 17:59  jgh

	* [r165] Adjust setup section to new input style with
	  automatic detection of number of molecules

2001-11-19 16:30  jgh

	* [r141] New output files for debugged NPT code

2001-07-03 12:46  jgh

	* [r42] Set of input and output files for Argon test cases

