#
#  
N3-1.inp
#  
N3-1.inp
#  
N3-1.inp
#  
N3-4.inp
#  
N3-1.inp
#  
N3-5.inp
#  
N3-1.inp
#  
N3-6.inp
#  
N3-1.inp
#  
N3-7.inp
#  
N3-1.inp
#  
N3-8.inp
#  
N3-1.inp
#  
N3-9.inp
#  
N3-1.inp
#  
N3-10.inp
#  
H2O-sic-ad-1.inp
#  
H2O-sic-ad-2.inp
#  
H-1.inp
N3-2.inp
N3-3.inp
#  
N3-1.inp
#  
N3-2.inp
#  
N3-1.inp
#  
N3-3.inp
#  
N3-1.inp
#  
N3-4.inp
#  
N3-1.inp
#  
N3-5.inp
#  
N3-1.inp
#  
N3-6.inp
#  
N3-1.inp
#  
N3-7.inp
#  
N3-1.inp
#  
N3-8.inp
#  
N3-1.inp
#  
N3-9.inp
#  
N3-1.inp
#  
N3-10.inp
#  
H2O-sic-ad-1.inp
#  
H2O-sic-ad-2.inp
#  
H2O-1.inp
#  
H2O.inp
#  
H2O.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-7.inp
#  
N3-9.inp
#  
H2O.inp
#  
N3-4.inp
#  
N3-5.inp
#  
H2O.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-3.inp
#  
N3-7.inp
#  
N3-8.inp
#  
H2O.inp
#  
H2O.inp
## DFTB update
H2O.inp
#  
H2O.inp
#
H2O.inp
#  
N3-1.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O-sic-ad-1.inp
#  
H2O-sic-ad-2.inp
#  
H-1.inp
#  
H-2.inp
#  
H2O-1.inp
#  
H2O.inp
#  
H2O-dist-1.inp
#  
H2O-dist-2.inp
#  
H2O-dist-3.inp
#  
H2O-dist-4.inp
#  
H2O-dist-5.inp
#  
H2_trip.inp
#  
C-sic-1.inp
#  
C-sic-2.inp
#
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O.inp
#  
N3-8.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O.inp
#  
H2O.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O.inp
#  
N3-1.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O-sic-ad-1.inp
#  
H2O-sic-ad-2.inp
#  
H-1.inp
#  
H-2.inp
#  
H2O-1.inp
#  
H2O.inp
#  
H2O-dist-1.inp
#  
H2O-dist-2.inp
#  
H2O-dist-3.inp
#  
H2O-dist-4.inp
#  
H2O-dist-5.inp
#  
H2_trip.inp
#  
C-sic-1.inp
#  
C-sic-2.inp
#  
N3-1.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O-sic-ad-1.inp
#  
H2O-sic-ad-2.inp
#  
H-1.inp
#  
H-2.inp
#  
H2O-1.inp
#  
H2O.inp
#  
H2O-dist-1.inp
#  
H2O-dist-2.inp
#  
H2O-dist-3.inp
#  
H2O-dist-4.inp
#  
H2O-dist-5.inp
#  
H2_trip.inp
#  
C-sic-1.inp
#  
C-sic-2.inp
# CODATA 2006
C-sic-1.inp
C-sic-2.inp
H-1.inp
H-2.inp
H2O-1.inp
H2O-dist-1.inp
H2O-dist-2.inp
H2O-dist-3.inp
H2O-dist-4.inp
H2O-dist-5.inp
H2O.inp
H2O-sic-ad-1.inp
H2O-sic-ad-2.inp
H2_trip.inp
N3-10.inp
N3-1.inp
N3-2.inp
N3-3.inp
N3-4.inp
N3-5.inp
N3-6.inp
N3-7.inp
N3-8.inp
N3-9.inp
#  
N3-1.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O-sic-ad-1.inp
#  
H2O-sic-ad-2.inp
#  
H2O-1.inp
#  
H2O.inp
#  
H2O-dist-1.inp
#  
H2O-dist-2.inp
#  
H2O-dist-3.inp
#  
H2O-dist-4.inp
#  
H2O-dist-5.inp
#  
C-sic-1.inp
#  
C-sic-2.inp
# numerics SQRT(pi) -> rootpi and same for oorootpi
N3-10.inp
N3-2.inp
N3-3.inp
N3-4.inp
N3-5.inp
N3-6.inp
N3-7.inp
N3-8.inp
N3-9.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O.inp
C_fermi.inp
#  
C_ot.inp
#
C_fermi.inp
Al_fermi.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O.inp
# more numerics ppnl
C_fermi.inp
# unified cube_center 
N3-2.inp
# unified cube_center 
N3-3.inp
# unified cube_center 
N3-4.inp
# unified cube_center 
N3-5.inp
# unified cube_center 
N3-6.inp
# unified cube_center 
N3-7.inp
# unified cube_center 
N3-8.inp
# unified cube_center 
N3-9.inp
# unified cube_center 
N3-10.inp
# unified cube_center 
C_fermi.inp
# ASPC reset 
Al_fermi.inp
#NL PP rewrite 
C-sic-1.inp 
C-sic-2.inp 
H2O-dist-1.inp 
H2O-dist-2.inp 
H2O-dist-3.inp 
H2O-dist-4.inp 
H2O-dist-5.inp 
H2O.inp 
H2O-sic-ad-1.inp 
H2O-sic-ad-2.inp 
N3-10.inp 
N3-1.inp 
N3-2.inp 
N3-3.inp 
N3-4.inp 
N3-5.inp 
N3-6.inp 
N3-7.inp 
N3-8.inp 
N3-9.inp 
H2O-geo-ot-mols.inp 
h2o_ot_chol_1.inp 
h2o_ot_chol_diis_1.inp 
# more numerics after NLPP
Al_fermi.inp
C_fermi.inp
C_ot.inp
# New initial guess ATOMIC 
N3-1.inp
# New initial guess ATOMIC 
N3-2.inp
# New initial guess ATOMIC 
N3-3.inp
# New initial guess ATOMIC 
N3-4.inp
# New initial guess ATOMIC 
N3-5.inp
# New initial guess ATOMIC 
N3-6.inp
# New initial guess ATOMIC 
N3-7.inp
# New initial guess ATOMIC 
N3-8.inp
# New initial guess ATOMIC 
N3-9.inp
# New initial guess ATOMIC 
N3-10.inp
# New initial guess ATOMIC 
H2O-sic-ad-1.inp
# New initial guess ATOMIC 
H2O-sic-ad-2.inp
# New initial guess ATOMIC 
H-1.inp
# New initial guess ATOMIC 
H-2.inp
# New initial guess ATOMIC 
H2O-1.inp
# New initial guess ATOMIC 
H2O.inp
# New initial guess ATOMIC 
H2O-dist-1.inp
# New initial guess ATOMIC 
H2O-dist-2.inp
# New initial guess ATOMIC 
H2O-dist-3.inp
# New initial guess ATOMIC 
H2O-dist-4.inp
# New initial guess ATOMIC 
H2O-dist-5.inp
# New initial guess ATOMIC 
H2_trip.inp
# New initial guess ATOMIC 
C-sic-1.inp
# New initial guess ATOMIC 
C-sic-2.inp
# New initial guess ATOMIC 
C_fermi.inp
# New initial guess ATOMIC 
Al_fermi.inp
# FFTW changes 
N3-2.inp
# FFTW changes 
N3-3.inp
# FFTW changes 
N3-4.inp
# FFTW changes 
N3-5.inp
# FFTW changes 
N3-6.inp
# FFTW changes 
N3-7.inp
# FFTW changes 
N3-8.inp
# FFTW changes 
N3-9.inp
# FFTW changes 
N3-10.inp
# FFTW changes 
H2O.inp
# FFTW changes 
H2_trip.inp
# FFTW changes 
C_fermi.inp
# reset for FFT patch 
N3-2.inp
# reset for FFT patch 
N3-3.inp
# reset for FFT patch 
N3-4.inp
# reset for FFT patch 
N3-5.inp
# reset for FFT patch 
N3-6.inp
# reset for FFT patch 
N3-7.inp
# reset for FFT patch 
N3-8.inp
# reset for FFT patch 
N3-9.inp
# reset for FFT patch 
N3-10.inp
# reset for FFT patch 
H2O.inp
# reset for FFT patch 
H2_trip.inp
# reset for FFT patch 
C_fermi.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O.inp
#  
H2_trip.inp
#  
C_fermi.inp
# Refactoring of qs_core_hamiltonian 
N3-2.inp
# Refactoring of qs_core_hamiltonian 
N3-3.inp
# Refactoring of qs_core_hamiltonian 
N3-4.inp
# Refactoring of qs_core_hamiltonian 
N3-5.inp
# Refactoring of qs_core_hamiltonian 
N3-6.inp
# Refactoring of qs_core_hamiltonian 
N3-7.inp
# Refactoring of qs_core_hamiltonian 
N3-8.inp
# Refactoring of qs_core_hamiltonian 
N3-9.inp
# Refactoring of qs_core_hamiltonian 
N3-10.inp
# Refactoring of qs_core_hamiltonian 
H2O.inp
# Refactoring of qs_core_hamiltonian 
C_fermi.inp
# more numerics
H2_trip.inp
# Numerics
C_fermi.inp
# speedup changes for core_ppl 
N3-2.inp
# speedup changes for core_ppl 
N3-3.inp
# speedup changes for core_ppl 
N3-4.inp
# speedup changes for core_ppl 
N3-5.inp
# speedup changes for core_ppl 
N3-6.inp
# speedup changes for core_ppl 
N3-7.inp
# speedup changes for core_ppl 
N3-8.inp
# speedup changes for core_ppl 
N3-9.inp
# speedup changes for core_ppl 
N3-10.inp
# speedup changes for core_ppl 
H2O.inp
# speedup changes for core_ppl 
C_fermi.inp
# syevd
C_fermi.inp
#syevd
N3-2.inp
N3-3.inp
N3-4.inp
N3-5.inp
N3-6.inp
N3-7.inp
N3-8.inp
N3-9.inp
N3-10.inp
# numerics
H2_trip.inp
#
Al_fermi.inp
#
Al_fermi.inp
C_fermi.inp
# FFTW3 now plans to use SSE by default 
N3-2.inp
# FFTW3 now plans to use SSE by default 
N3-3.inp
# FFTW3 now plans to use SSE by default 
N3-4.inp
# FFTW3 now plans to use SSE by default 
N3-5.inp
# FFTW3 now plans to use SSE by default 
N3-6.inp
# FFTW3 now plans to use SSE by default 
N3-7.inp
# FFTW3 now plans to use SSE by default 
N3-8.inp
# FFTW3 now plans to use SSE by default 
N3-9.inp
# FFTW3 now plans to use SSE by default 
N3-10.inp
# FFTW3 now plans to use SSE by default 
H2O.inp
# FFTW3 now plans to use SSE by default 
H2_trip.inp
# slight change in initial guess ATOMIC
N3-3.inp
N3-4.inp
N3-5.inp
N3-6.inp
N3-7.inp
N3-8.inp
N3-9.inp
# slight change in initial guess ATOMIC
N3-2.inp
N3-10.inp
#  
N3-2.inp
#  
N3-10.inp
#  
H-1.inp
#
N3-2.inp
#
N3-3.inp
#
N3-4.inp
#
N3-5.inp
#
N3-6.inp
#
N3-7.inp
#
N3-8.inp
#
N3-9.inp
#
N3-10.inp
#
H2O.inp
#
H2_trip.inp
# bug fix DOF for linear molecules
N3-2.inp
N3-3.inp
N3-4.inp
N3-5.inp
N3-6.inp
#
H2O.inp
#
H2_trip.inp
# bug fix dof for linear mol/single atoms
N3-2.inp
N3-3.inp
N3-4.inp
N3-5.inp
N3-6.inp
# Numerics changes due to different distributions 
H2O.inp
# turned on dbcsr_multiply_fm_fm_t
H2O.inp
# more to reset from last commit
N3-2.inp
N3-3.inp
N3-4.inp
N3-5.inp
N3-6.inp
# fm to dbcsr
N3-2.inp
# fm to dbcsr
N3-3.inp
# fm to dbcsr
N3-4.inp
# fm to dbcsr
N3-5.inp
# fm to dbcsr
N3-6.inp
# fm to dbcsr
N3-7.inp
# fm to dbcsr
N3-8.inp
# fm to dbcsr
N3-9.inp
# fm to dbcsr
N3-10.inp
# fm to dbcsr
H2O.inp
# atomic code: unrestricted calculations 
N3-2.inp
# atomic code: unrestricted calculations 
N3-3.inp
# atomic code: unrestricted calculations 
N3-4.inp
# atomic code: unrestricted calculations 
N3-5.inp
# atomic code: unrestricted calculations 
N3-6.inp
# atomic code: unrestricted calculations 
N3-7.inp
# atomic code: unrestricted calculations 
N3-8.inp
# atomic code: unrestricted calculations 
N3-9.inp
# atomic code: unrestricted calculations 
N3-10.inp
# atomic code: unrestricted calculations 
H2O.inp
# convert mo_derivs to dbcsr
H2O.inp
#
H2O.inp
# Numerics 
H2O.inp
# Numerics 
H2O.inp
C_ot.inp
#  
H2O-1.inp
#  
H2O.inp
#  
H2_trip.inp
#  
C-sic-1.inp
#  
C-sic-2.inp
#  
C_ot.inp
# Update of atomic weights 
Al_fermi.inp
# Numerics due to DBCSR images. 
H2O.inp
# Numerics differences due to different distribution 
N3-2.inp
# Numerics differences due to different distribution 
N3-3.inp
# Numerics differences due to different distribution 
N3-4.inp
# Numerics differences due to different distribution 
N3-5.inp
# Numerics differences due to different distribution 
N3-6.inp
# Numerics differences due to different distribution 
N3-7.inp
# Numerics differences due to different distribution 
N3-8.inp
# Numerics differences due to different distribution 
N3-9.inp
# Numerics differences due to different distribution 
N3-10.inp
# Numerics differences due to different distribution 
H2O.inp
# reset numerics, fix upper limits in multiply
H2O.inp
#  
H2O-broy.inp
#
H2O.inp
H2O-broy.inp
# Numerics introduced by major QS refactoring 
N3-2.inp
# Numerics introduced by major QS refactoring 
N3-3.inp
# Numerics introduced by major QS refactoring 
N3-4.inp
# Numerics introduced by major QS refactoring 
N3-5.inp
# Numerics introduced by major QS refactoring 
N3-6.inp
# Numerics introduced by major QS refactoring 
N3-7.inp
# Numerics introduced by major QS refactoring 
N3-8.inp
# Numerics introduced by major QS refactoring 
N3-9.inp
# Numerics introduced by major QS refactoring 
N3-10.inp
# Numerics introduced by major QS refactoring 
H2O.inp
# new param
H2O-broy.inp
#  
H2O.inp
# numerical
C_fermi.inp
si8_broy_stm.inp
si8_pulay_reduce.inp
si8_pulay_restore.inp
si8_pulay_inverse.inp
si8_pulay.inp
CH3-BP-CAUCHY_SUBSPACE.inp
CH4-BP-CAUCHY_SUBSPACE.inp
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp
CH3-BP-MO_NO_DIAG.inp
c8_kerker_gapw.inp
c8_broy.inp
# Numerics due to new local multiplication. 
H2O.inp
# Numerics due to new local multiplication. 
H2_trip.inp
# numerics more compilers..
H2O-32-dftb-ls-2.inp
N3-4.inp
extrap-7.inp
CO_xastpfh.inp
c8_pmix_gapw_all_xashh.inp
c8_pmix_gapw_all.inp
o2-gapw-uks-4.inp
O2.inp
si8_pulay_md.inp
si8_broy_stm.inp
si8_pulay_off.inp
si8_broy_kry.inp
si8_broy_kry_r.inp
si8_pulay_reduce.inp
si8_pmix_otdiag.inp
si8_kerker.inp
si8_pulay_restore.inp
si8_pulay_inverse.inp
si8_pulay.inp
no-gapw-issc-1.inp
NO2-EFG-1.inp
H2O-meta_hydro.inp
CO_xastpxhh_loclist.inp
CO_xastpxhh.inp
CO_xastpxfh.inp
c8_kerker_gapw.inp
si8_noort_broy_wc_jacobi_ene1.inp
c8_broy_gop.inp
c8_broy_gapw.inp
c8_broy.inp
c8_broy_gapw_gop.inp
acn-conn-1.inp
Si_tersoff_qmmm.inp
stp6.inp
st.inp
Pt-cis-2xpet3Cl2-si-noc.inp
stp5.inp
md.inp
stp1.inp
Pt-cis-2xpet3Cl2.inp
stp2.inp
Pt-cis-2xpet3Cl2-si.inp
ice-scp-ewald_gks.inp
st.inp
LM-KSDO-D.inp
wfn_ex3.inp
LM-KSDO.inp
Al2O3.inp
# extended GTH pseudopotentials 
N3-2.inp
# extended GTH pseudopotentials 
N3-3.inp
# extended GTH pseudopotentials 
N3-4.inp
# extended GTH pseudopotentials 
N3-5.inp
# extended GTH pseudopotentials 
N3-6.inp
# extended GTH pseudopotentials 
N3-7.inp
# extended GTH pseudopotentials 
N3-8.inp
# extended GTH pseudopotentials 
N3-9.inp
# extended GTH pseudopotentials 
N3-10.inp
# extended GTH pseudopotentials 
H2O.inp
#  
N3-2.inp
#  
N3-3.inp
#  
N3-4.inp
#  
N3-5.inp
#  
N3-6.inp
#  
N3-7.inp
#  
N3-8.inp
#  
N3-9.inp
#  
N3-10.inp
#  
H2O-sic-ad-1.inp
#  
H2O-sic-ad-2.inp
#  
H-1.inp
#  
H-2.inp
#  
H2O-1.inp
#  
H2O.inp
#  
H2O-dist-1.inp
#  
H2O-dist-2.inp
#  
H2O-dist-3.inp
#  
H2O-dist-4.inp
#  
H2O-dist-5.inp
#  
H2O-dist-6.inp
#  
H2O-dist-7.inp
#  
H2O-dist-8.inp
#  
H2O-dist-9.inp
#  
H2O-dist-10.inp
#  
H2O-dist-11.inp
#  
H2O-dist-12.inp
#  
H2O-dist-13.inp
#  
H2O-dist-14.inp
#  
H2O-dist-15.inp
#  
H2O-dist-16.inp
#  
H2_trip.inp
#  
C-sic-1.inp
#  
C-sic-2.inp
#  
Al_fermi.inp
#  
H2O-broy.inp
