#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-otcg.inp
#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-diag.inp
#  
H2O-uks-otcg.inp
#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-diag.inp
#  
H2O-uks-otcg.inp
# CODATA 2006
H2O-rks-diag.inp
H2O-rks-otcg.inp
H2O-uks-diag.inp
H2O-uks-otcg.inp
# Mulliken
H2O-rks-diag.inp
H2O-rks-otcg.inp
H2O-uks-diag.inp
H2O-uks-otcg.inp
#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-diag.inp
#  
H2O-uks-otcg.inp
#  
H2O-rks-diag-mulliken.inp
#  
H2O-rks-otcg-mulliken.inp
#  
H2O-uks-diag-mulliken.inp
#  
H2O-uks-otcg-mulliken.inp
# constant rootpi corrected 
H2O-rks-otcg.inp
H2O-uks-otcg.inp
H2O-rks-otcg-mulliken.inp
H2O-uks-otcg-mulliken.inp
# more numerics rootpi
H2O-rks-diag.inp
# numerics SQRT(pi) -> rootpi and same for oorootpi
H2O-rks-diag.inp
H2O-rks-otcg.inp
H2O-rks-otcg-mulliken.inp
#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-otcg.inp
#  
H2O-rks-otcg-mulliken.inp
#  
H2O-uks-otcg-mulliken.inp
#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-otcg.inp
#  
H2O-rks-otcg-mulliken.inp
#  
H2O-uks-otcg-mulliken.inp
# more numerics: NAG
H2O-uks-diag.inp
#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-otcg.inp
#  
H2O-rks-otcg-mulliken.inp
#  
H2O-uks-otcg-mulliken.inp
#numerics parallel bfgs
H2O-rks-otcg.inp
H2O-uks-otcg.inp
H2O-rks-otcg-mulliken.inp
H2O-uks-otcg-mulliken.inp
# 
H2O-uks-diag.inp
# unified cube_center 
H2O-rks-diag.inp
# unified cube_center 
H2O-rks-otcg.inp
# unified cube_center 
H2O-uks-diag.inp
# unified cube_center 
H2O-uks-otcg.inp
# unified cube_center 
H2O-rks-otcg-mulliken.inp
# unified cube_center 
H2O-uks-otcg-mulliken.inp
#NL PP rewrite 
H2O-rks-diag.inp 
H2O-rks-diag-mulliken.inp 
H2O-rks-otcg.inp 
H2O-rks-otcg-mulliken.inp 
H2O-uks-diag.inp 
H2O-uks-diag-mulliken.inp 
H2O-uks-otcg.inp 
H2O-uks-otcg-mulliken.inp 
# New initial guess ATOMIC 
H2O-rks-diag.inp
# New initial guess ATOMIC 
H2O-rks-otcg.inp
# New initial guess ATOMIC 
H2O-uks-diag.inp
# New initial guess ATOMIC 
H2O-uks-otcg.inp
# New initial guess ATOMIC 
H2O-rks-diag-mulliken.inp
# New initial guess ATOMIC 
H2O-rks-otcg-mulliken.inp
# New initial guess ATOMIC 
H2O-uks-diag-mulliken.inp
# New initial guess ATOMIC 
H2O-uks-otcg-mulliken.inp
# FFTW changes 
H2O-rks-diag.inp
# FFTW changes 
H2O-rks-otcg.inp
# FFTW changes 
H2O-uks-diag.inp
# FFTW changes 
H2O-uks-otcg.inp
# FFTW changes 
H2O-rks-otcg-mulliken.inp
# FFTW changes 
H2O-uks-otcg-mulliken.inp
# reset for FFT patch 
H2O-rks-diag.inp
# reset for FFT patch 
H2O-rks-otcg.inp
# reset for FFT patch 
H2O-uks-diag.inp
# reset for FFT patch 
H2O-uks-otcg.inp
# reset for FFT patch 
H2O-rks-otcg-mulliken.inp
# reset for FFT patch 
H2O-uks-otcg-mulliken.inp
#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-diag.inp
#  
H2O-uks-otcg.inp
#  
H2O-rks-otcg-mulliken.inp
#  
H2O-uks-otcg-mulliken.inp
# Refactoring of qs_core_hamiltonian 
H2O-rks-otcg.inp
# Refactoring of qs_core_hamiltonian 
H2O-uks-diag.inp
# Refactoring of qs_core_hamiltonian 
H2O-uks-otcg.inp
# Refactoring of qs_core_hamiltonian 
H2O-rks-otcg-mulliken.inp
# Refactoring of qs_core_hamiltonian 
H2O-uks-otcg-mulliken.inp
# more numerics
H2O-rks-diag.inp
# speedup changes for core_ppl 
H2O-rks-otcg.inp
# speedup changes for core_ppl 
H2O-uks-diag.inp
# speedup changes for core_ppl 
H2O-uks-otcg.inp
# speedup changes for core_ppl 
H2O-rks-otcg-mulliken.inp
# speedup changes for core_ppl 
H2O-uks-otcg-mulliken.inp
# speedup changes for core_ppl 
H2O-rks-diag.inp
#
H2O-rks-diag.inp
H2O-uks-diag.inp
H2O-rks-otcg.inp
H2O-uks-otcg.inp
2O-rks-otcg-mulliken.inp
H2O-uks-otcg-mulliken.inp
#syevd
H2O-rks-otcg-mulliken.inp
# FFTW3 now plans to use SSE by default 
H2O-rks-otcg.inp
# FFTW3 now plans to use SSE by default 
H2O-uks-otcg.inp
# FFTW3 now plans to use SSE by default 
H2O-rks-otcg-mulliken.inp
# FFTW3 now plans to use SSE by default 
H2O-uks-otcg-mulliken.inp
#
H2O-rks-otcg.inp
#
H2O-uks-otcg.inp
#
H2O-rks-otcg-mulliken.inp
#
H2O-uks-otcg-mulliken.inp
#
H2O-uks-diag.inp
#
H2O-rks-otcg.inp
#
H2O-uks-otcg.inp
#
H2O-rks-otcg-mulliken.inp
#
H2O-uks-otcg-mulliken.inp
# Numerics changes due to different distributions 
H2O-rks-otcg.inp
# Numerics changes due to different distributions 
H2O-uks-otcg.inp
# Numerics changes due to different distributions 
H2O-rks-otcg-mulliken.inp
# Numerics changes due to different distributions 
H2O-uks-otcg-mulliken.inp
# Simplification and 20x speedup for Lowdin
H2O-rks-otcg-lowdin.inp
H2O-uks-otcg-lowdin.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-rks-diag.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-rks-otcg.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-uks-diag.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-uks-otcg.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-rks-otcg-mulliken.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-uks-otcg-mulliken.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-rks-otcg-lowdin.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-uks-diag-lowdin.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-uks-otcg-lowdin.inp
# fm to dbcsr
H2O-rks-diag.inp
# fm to dbcsr
H2O-rks-otcg.inp
# fm to dbcsr
H2O-uks-otcg.inp
# fm to dbcsr
H2O-rks-otcg-mulliken.inp
# fm to dbcsr
H2O-uks-otcg-mulliken.inp
# fm to dbcsr
H2O-rks-otcg-lowdin.inp
# fm to dbcsr
H2O-uks-otcg-lowdin.inp
# atomic code: unrestricted calculations 
H2O-rks-otcg.inp
# atomic code: unrestricted calculations 
H2O-uks-diag.inp
# atomic code: unrestricted calculations 
H2O-uks-otcg.inp
# atomic code: unrestricted calculations 
H2O-rks-otcg-mulliken.inp
# atomic code: unrestricted calculations 
H2O-uks-otcg-mulliken.inp
# atomic code: unrestricted calculations 
H2O-rks-otcg-lowdin.inp
# atomic code: unrestricted calculations 
H2O-uks-diag-lowdin.inp
# atomic code: unrestricted calculations 
H2O-uks-otcg-lowdin.inp
# convert mo_derivs to dbcsr
H2O-rks-otcg.inp
# convert mo_derivs to dbcsr
H2O-uks-otcg.inp
# convert mo_derivs to dbcsr
H2O-rks-otcg-mulliken.inp
# convert mo_derivs to dbcsr
H2O-uks-otcg-mulliken.inp
# convert mo_derivs to dbcsr
H2O-rks-otcg-lowdin.inp
# convert mo_derivs to dbcsr
H2O-uks-otcg-lowdin.inp
#
H2O-rks-otcg-lowdin.inp
#
H2O-rks-otcg-lowdin.inp
#
H2O-uks-otcg-lowdin.inp
#  
H2O-rks-otcg-lowdin.inp
#  
H2O-uks-otcg-lowdin.inp
# Numerics 
H2O-rks-otcg.inp
# Numerics 
H2O-uks-otcg.inp
# Numerics 
H2O-rks-otcg-mulliken.inp
# Numerics 
H2O-uks-otcg-mulliken.inp
# Numerics 
H2O-rks-otcg-lowdin.inp
# Numerics 
H2O-uks-otcg-lowdin.inp
#  
H2O-rks-otcg-lowdin.inp
# Numerics due to DBCSR images. 
H2O-rks-otcg.inp
# Numerics due to DBCSR images. 
H2O-uks-otcg.inp
# Numerics due to DBCSR images. 
H2O-rks-otcg-mulliken.inp
# Numerics due to DBCSR images. 
H2O-uks-otcg-mulliken.inp
# Numerics due to DBCSR images. 
H2O-rks-otcg-lowdin.inp
# Numerics due to DBCSR images. 
H2O-uks-otcg-lowdin.inp
# Numerics differences due to different distribution 
H2O-rks-otcg.inp
# Numerics differences due to different distribution 
H2O-uks-diag.inp
# Numerics differences due to different distribution 
H2O-uks-otcg.inp
# Numerics differences due to different distribution 
H2O-rks-otcg-mulliken.inp
# Numerics differences due to different distribution 
H2O-uks-otcg-mulliken.inp
# Numerics differences due to different distribution 
H2O-rks-otcg-lowdin.inp
# Numerics differences due to different distribution 
H2O-uks-otcg-lowdin.inp
# Acceptable numerical noise due to recent changes
H2O-rks-diag.inp
# reset numerics, fix upper limits in multiply
H2O-rks-otcg.inp
# reset numerics, fix upper limits in multiply
H2O-uks-otcg.inp
# reset numerics, fix upper limits in multiply
H2O-rks-otcg-mulliken.inp
# reset numerics, fix upper limits in multiply
H2O-uks-otcg-mulliken.inp
# reset numerics, fix upper limits in multiply
H2O-rks-otcg-lowdin.inp
# reset numerics, fix upper limits in multiply
H2O-uks-otcg-lowdin.inp
#
H2O-rks-otcg.inp
#
H2O-uks-otcg.inp
#
H2O-rks-otcg-mulliken.inp
#
H2O-uks-otcg-mulliken.inp
#
H2O-rks-otcg-lowdin.inp
#
H2O-uks-otcg-lowdin.inp
# Numerics introduced by major QS refactoring 
H2O-rks-diag.inp
# Numerics introduced by major QS refactoring 
H2O-rks-otcg.inp
# Numerics introduced by major QS refactoring 
H2O-uks-diag.inp
# Numerics introduced by major QS refactoring 
H2O-uks-otcg.inp
# Numerics introduced by major QS refactoring 
H2O-rks-otcg-mulliken.inp
# Numerics introduced by major QS refactoring 
H2O-uks-otcg-mulliken.inp
# Numerics introduced by major QS refactoring 
H2O-rks-otcg-lowdin.inp
# Numerics introduced by major QS refactoring 
H2O-uks-otcg-lowdin.inp
#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-diag.inp
#  
H2O-uks-otcg.inp
#  
H2O-rks-otcg-mulliken.inp
#  
H2O-uks-otcg-mulliken.inp
#  
H2O-rks-otcg-lowdin.inp
#  
H2O-uks-otcg-lowdin.inp
# fix a missing restart..
H2O-rks-otcg-lowdin.inp
# further test of the reset feature of the new regtest
H2O-rks-otcg-lowdin.inp
H2O-uks-otcg.inp
# DBCSR Numerics 
H2O-uks-otcg-lowdin.inp
# Bug fix for spin-polarised calculations
H2O-uks-u_ramping.inp
# Numerics due to new local multiplication. 
H2O-rks-otcg.inp
# Numerics due to new local multiplication. 
H2O-uks-otcg.inp
# Numerics due to new local multiplication. 
H2O-rks-otcg-mulliken.inp
# Numerics due to new local multiplication. 
H2O-uks-otcg-mulliken.inp
# Numerics due to new local multiplication. 
H2O-uks-otcg-lowdin.inp
# Numerics due to new local multiplication. 
H2O-rks-u_ramping.inp
# Numerics due to new local multiplication. 
H2O-uks-u_ramping.inp
# extended GTH pseudopotentials 
H2O-rks-otcg.inp
# extended GTH pseudopotentials 
H2O-uks-diag.inp
# extended GTH pseudopotentials 
H2O-uks-otcg.inp
# extended GTH pseudopotentials 
H2O-rks-otcg-mulliken.inp
# extended GTH pseudopotentials 
H2O-uks-otcg-mulliken.inp
# extended GTH pseudopotentials 
H2O-uks-otcg-lowdin.inp
# extended GTH pseudopotentials 
H2O-rks-u_ramping.inp
# extended GTH pseudopotentials 
H2O-uks-u_ramping.inp
H2O-rks-diag.inp
#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-diag.inp
#  
H2O-uks-otcg.inp
#  
H2O-rks-diag-mulliken.inp
#  
H2O-rks-otcg-mulliken.inp
#  
H2O-uks-diag-mulliken.inp
#  
H2O-uks-otcg-mulliken.inp
#  
H2O-rks-diag-lowdin.inp
#  
H2O-rks-otcg-lowdin.inp
#  
H2O-uks-diag-lowdin.inp
#  
H2O-uks-otcg-lowdin.inp
#  
H2O-rks-u_ramping.inp
#  
H2O-uks-u_ramping.inp
#  
H2O-rks-u_ramping_reset.inp
#  
H2O-uks-u_ramping_reset.inp
# improved BFGS and CELL_OPT, new defaults
H2O-rks-diag.inp
# improved BFGS and CELL_OPT, new defaults
H2O-rks-otcg.inp
# improved BFGS and CELL_OPT, new defaults
H2O-uks-diag.inp
# improved BFGS and CELL_OPT, new defaults
H2O-uks-otcg.inp
# improved BFGS and CELL_OPT, new defaults
H2O-rks-diag-mulliken.inp
# improved BFGS and CELL_OPT, new defaults
H2O-rks-otcg-mulliken.inp
# improved BFGS and CELL_OPT, new defaults
H2O-uks-diag-mulliken.inp
# improved BFGS and CELL_OPT, new defaults
H2O-uks-otcg-mulliken.inp
# improved BFGS and CELL_OPT, new defaults
H2O-rks-u_ramping.inp
# improved BFGS and CELL_OPT, new defaults
H2O-uks-u_ramping.inp
# improved BFGS and CELL_OPT, new defaults
H2O-rks-u_ramping_reset.inp
# improved BFGS and CELL_OPT, new defaults
H2O-uks-u_ramping_reset.inp
# stabilize BFGS with model Hessian 
H2O-rks-diag.inp
# stabilize BFGS with model Hessian 
H2O-rks-otcg.inp
# stabilize BFGS with model Hessian 
H2O-uks-diag.inp
# stabilize BFGS with model Hessian 
H2O-uks-otcg.inp
# stabilize BFGS with model Hessian 
H2O-rks-diag-mulliken.inp
# stabilize BFGS with model Hessian 
H2O-rks-otcg-mulliken.inp
# stabilize BFGS with model Hessian 
H2O-uks-diag-mulliken.inp
# stabilize BFGS with model Hessian 
H2O-uks-otcg-mulliken.inp
# stabilize BFGS with model Hessian 
H2O-rks-u_ramping.inp
# stabilize BFGS with model Hessian 
H2O-uks-u_ramping.inp
# stabilize BFGS with model Hessian 
H2O-rks-u_ramping_reset.inp
# stabilize BFGS with model Hessian 
H2O-uks-u_ramping_reset.inp
# reset numerics
H2O-rks-otcg-mulliken.inp
H2O-rks-otcg.inp
H2O-rks-u_ramping.inp
H2O-rks-u_ramping_reset.inp
H2O-uks-otcg-lowdin.inp
H2O-uks-otcg-mulliken.inp
H2O-uks-otcg.inp
H2O-uks-u_ramping.inp
H2O-uks-u_ramping_reset.inp
# more numerics
H2O-rks-diag-mulliken.inp
H2O-rks-diag.inp
H2O-uks-diag.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-rks-diag.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-rks-otcg.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-uks-diag.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-uks-otcg.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-rks-diag-mulliken.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-rks-otcg-mulliken.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-uks-diag-mulliken.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-uks-otcg-mulliken.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-rks-u_ramping.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-uks-u_ramping.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-rks-u_ramping_reset.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-uks-u_ramping_reset.inp
#  
H2O-rks-diag.inp
#  
H2O-rks-otcg.inp
#  
H2O-uks-diag.inp
#  
H2O-uks-otcg.inp
#  
H2O-rks-diag-mulliken.inp
#  
H2O-rks-otcg-mulliken.inp
#  
H2O-uks-otcg-mulliken.inp
#  
H2O-rks-diag-lowdin.inp
#  
H2O-uks-otcg-lowdin.inp
#  
H2O-rks-u_ramping.inp
#  
H2O-uks-u_ramping.inp
#  
H2O-rks-u_ramping_reset.inp
#  
H2O-uks-u_ramping_reset.inp
#do not accumulate shift in outer scf preconditioner
H2O-rks-u_ramping.inp
#do not accumulate shift in outer scf preconditioner
H2O-uks-u_ramping.inp
#do not accumulate shift in outer scf preconditioner
H2O-rks-u_ramping_reset.inp
#do not accumulate shift in outer scf preconditioner
H2O-uks-u_ramping_reset.inp
