#
#  
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
