#
# numerics
H2O-MNDO-2.inp
# 
H2.inp
H2O-3.inp
O2.inp
# index bug fix
N3-rp_colvar.inp
# ASPC reset 
H2O-MNDO.inp
# ASPC reset 
O2.inp
# ASPC reset 
H2O-3.inp
# ASPC reset 
N3-rp_colvar.inp
# New initial guess ATOMIC 
H2O-MNDO-2.inp
# New initial guess ATOMIC 
O2.inp
# New initial guess ATOMIC 
H2O-3.inp
# numerics
H2O-MNDO.inp
O2.inp
# bug fix
LM-KSDO-D.inp
# numerics
LM-KSDO-D.inp
# numerics
Periclase.inp
# bug fix
LM-KSDO-D.inp
# bug fix
H2O-MNDO.inp
O2.inp
# bug fix
H2O-MNDO.inp
O2.inp
# New wfn extrapolation
H2O-MNDO.inp
H2O-3.inp
N3-rp_colvar.inp
H2O-MNDO-KDSOd.inp
LM-KSDO.inp
LM-KSDO-D.inp

# bug fixes
H-0.inp
H2O-MNDO.inp
LiH.inp
O2.inp
# bug fix
LiH.inp
# bug fix
LiH.inp
# 
SiO2.inp
SiO2_lr_quad.inp
#
Periclase.inp
#
SiO2.inp
#
SiO2_lr_quad.inp
#
Periclase.inp
#
SiO2.inp
#
SiO2_lr_quad.inp
# Numerics changes due to different distributions 
Periclase.inp
# Numerics changes due to different distributions 
SiO2.inp
# Numerics changes due to different distributions 
SiO2_lr_quad.inp
# turned on dbcsr_multiply_fm_fm_t
Periclase.inp
# turned on dbcsr_multiply_fm_fm_t
SiO2.inp
# turned on dbcsr_multiply_fm_fm_t
SiO2_lr_quad.inp
# new general distribution
SiO2.inp
# new general distribution
SiO2_lr_quad.inp
# Numerics change 
SiO2.inp
# Numerics change 
SiO2_lr_quad.inp
# fm to dbcsr
Periclase.inp
# fm to dbcsr
SiO2.inp
# fm to dbcsr
LiH.inp
# fm to dbcsr
SiO2_lr_quad.inp
# fm to dbcsr
Co_complex.inp
# numerics
N3-rp_colvar.inp
# convert mo_derivs to dbcsr
Periclase.inp
# convert mo_derivs to dbcsr
SiO2.inp
# convert mo_derivs to dbcsr
SiO2_lr_quad.inp
# convert mo_derivs to dbcsr
Co_complex.inp
#
LM-KSDO-D.inp
#
Periclase.inp
#
SiO2.inp
#
SiO2_lr_quad.inp
#
Co_complex.inp
#  
SiO2.inp
#  
SiO2_lr_quad.inp
#  
Co_complex.inp
#  
LM-KSDO-D.inp
#  
N3_rp_md.inp
# Numerics 
Periclase.inp
# Numerics 
SiO2.inp
# Numerics 
SiO2_lr_quad.inp
# Numerics 
Co_complex.inp
# Numerics
N3_rp_md.inp
#  
O2.inp
#  
N3-rp_colvar.inp
#  
Periclase.inp
#  
LM-KSDO.inp
#  
LM-KSDO-D.inp
#  
SiO2.inp
#  
wfn_ex1.inp
#  
wfn_ex2.inp
#  
wfn_ex3.inp
#  
wfn_ex4.inp
#  
H2O-4.inp
#  
SiO2_lr_quad.inp
#  
Al2O3.inp
#  
gly_noangvel.inp
#  
Co_complex.inp
#  
N3_rp_md.inp
#  
N3_dp_md.inp
#  
N3_rp_dp_md.inp
#  
O2.inp
# position along the path normalized
N3_rp_md.inp
N3_rp_dp_md.inp
N3-rp_colvar.inp
# numerics
SiO2_lr_quad.inp
# Update of atomic weights 
wfn_ex1.inp
wfn_ex2.inp
wfn_ex3.inp
wfn_ex4.inp
gly_noangvel.inp
N3_rp_md.inp
N3_dp_md.inp
N3_rp_dp_md.inp
# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
Co_complex.inp
LM-KSDO-D.inp
N3-rp_colvar.inp
N3_rp_md.inp
SiO2.inp
SiO2_lr_quad.inp
# Numerics due to DBCSR images. 
N3-rp_colvar.inp
# Numerics due to DBCSR images. 
Periclase.inp
# Numerics due to DBCSR images. 
SiO2.inp
# Numerics due to DBCSR images. 
H2O-4.inp
# Numerics due to DBCSR images. 
SiO2_lr_quad.inp
# Numerics due to DBCSR images. 
N3_rp_md.inp
# Numerics due to DBCSR images. 
N3_dp_md.inp
# Numerics due to DBCSR images (extra)
Co_complex.inp
# Numerics differences due to different distribution 
N3-rp_colvar.inp
# Numerics differences due to different distribution 
Periclase.inp
# Numerics differences due to different distribution 
SiO2.inp
# Numerics differences due to different distribution 
H2O-4.inp
# Numerics differences due to different distribution 
Co_complex.inp
# Numerics differences due to different distribution 
N3_rp_md.inp
# Numerics differences due to different distribution 
N3_dp_md.inp
# Numerics differences due to different distribution 
N3_rp_dp_md.inp
#  
SiO2_lr_quad.inp
#  
Al2O3.inp
# reset numerics, fix upper limits in multiply
N3-rp_colvar.inp
# reset numerics, fix upper limits in multiply
Periclase.inp
# reset numerics, fix upper limits in multiply
LM-KSDO-D.inp
# reset numerics, fix upper limits in multiply
SiO2.inp
# reset numerics, fix upper limits in multiply
H2O-4.inp
# reset numerics, fix upper limits in multiply
SiO2_lr_quad.inp
# reset numerics, fix upper limits in multiply
Al2O3.inp
# reset numerics, fix upper limits in multiply
Co_complex.inp
# reset numerics, fix upper limits in multiply
N3_rp_md.inp
# reset numerics, fix upper limits in multiply
N3_rp_dp_md.inp
#
N3-rp_colvar.inp
#
Periclase.inp
#
SiO2.inp
#
H2O-4.inp
#
SiO2_lr_quad.inp
#
Co_complex.inp
#
N3_dp_md.inp
#
Al2O3.inp
#
N3_rp_md.inp
#
N3_rp_dp_md.inp
# reset few regs w.r.t. several different compilers
LiH.inp
# Numerics 
SiO2_lr_quad.inp
# Numerics introduced by major QS refactoring 
Periclase.inp
# Numerics introduced by major QS refactoring 
LM-KSDO-D.inp
# Numerics introduced by major QS refactoring 
SiO2.inp
# Numerics introduced by major QS refactoring 
wfn_ex2.inp
# Numerics introduced by major QS refactoring 
wfn_ex3.inp
# Numerics introduced by major QS refactoring 
wfn_ex4.inp
# Numerics introduced by major QS refactoring 
H2O-4.inp
# Numerics introduced by major QS refactoring 
LiH.inp
# Numerics introduced by major QS refactoring 
Al2O3.inp
# Numerics introduced by major QS refactoring 
Co_complex.inp
# Numerics introduced by major QS refactoring 
N3_rp_md.inp
# Numerics introduced by major QS refactoring 
N3_dp_md.inp
# Numerics introduced by major QS refactoring 
N3_rp_dp_md.inp
# reset after merge of qs refactoring branch merge 
N3-rp_colvar.inp
# reset after merge of qs refactoring branch merge 
SiO2_lr_quad.inp
#  
LM-KSDO-D.inp
#  
Co_complex.inp
#  
N3_rp_md.inp
N3-rp_colvar.inp
N3_dp_md.inp
N3_rp_dp_md.inp
# numerics with refactoring the mopac guess 
N3-rp_colvar.inp
# numerics with refactoring the mopac guess 
Periclase.inp
# numerics with refactoring the mopac guess 
SiO2.inp
# numerics with refactoring the mopac guess 
H2O-4.inp
# numerics with refactoring the mopac guess 
LiH.inp
# numerics with refactoring the mopac guess 
SiO2_lr_quad.inp
# numerics with refactoring the mopac guess 
Co_complex.inp
# numerics with refactoring the mopac guess 
N3_rp_md.inp
# numerics with refactoring the mopac guess 
N3_dp_md.inp
# numerics with refactoring the mopac guess 
N3_rp_dp_md.inp
# speedup
LiH.inp
# changed mic pair list build 
SiO2.inp
# changed mic pair list build 
H2O-4.inp
# changed mic pair list build 
LiH.inp
# changed mic pair list build 
SiO2_lr_quad.inp
# changed mic pair list build 
Al2O3.inp
# changed mic pair list build 
Co_complex.inp
Periclase.inp
# Numerics due to new local multiplication. 
N3-rp_colvar.inp
# Numerics due to new local multiplication. 
Periclase.inp
# Numerics due to new local multiplication. 
SiO2.inp
# Numerics due to new local multiplication. 
H2O-4.inp
# Numerics due to new local multiplication. 
SiO2_lr_quad.inp
# Numerics due to new local multiplication. 
Co_complex.inp
# Numerics due to new local multiplication. 
N3_rp_md.inp
# Numerics due to new local multiplication. 
N3_dp_md.inp
# Numerics due to new local multiplication. 
N3_rp_dp_md.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
# Atomic energy and stress properties 
H2O-3.inp
# Atomic energy and stress properties 
N3-rp_colvar.inp
# Atomic energy and stress properties 
Periclase.inp
# Atomic energy and stress properties 
LM-KSDO.inp
# Atomic energy and stress properties 
SiO2.inp
# Atomic energy and stress properties 
wfn_ex1.inp
# Atomic energy and stress properties 
wfn_ex3.inp
# Atomic energy and stress properties 
wfn_ex4.inp
# Atomic energy and stress properties 
SiO2_lr_quad.inp
# Atomic energy and stress properties 
Al2O3.inp
# Atomic energy and stress properties 
Co_complex.inp
# Atomic energy and stress properties 
N3_rp_md.inp
# Atomic energy and stress properties 
N3_dp_md.inp
# Atomic energy and stress properties 
H2O-4.inp
# improved BFGS and CELL_OPT, new defaults
N3-rp_colvar.inp
# improved BFGS and CELL_OPT, new defaults
LM-KSDO.inp
# improved BFGS and CELL_OPT, new defaults
LM-KSDO-D.inp
#
wfn_ex2.inp
