#
h2o_lsd-ot.inp
ch4-ot.inp
#new input presumably numerics
st.inp
# after moving wfi_update in qs_scf
h2o.inp
h2o_lsd.inp
st.inp
# some spurious numerical changes
st.inp
# reset all Tests (new definition of interaction range)
c2h4.inp
ch2o.inp
ch4.inp
ch4-ot.inp
ch4-restart.inp
h2o.inp
h2o_lsd.inp
h2o_lsd-ot.inp
H2O-MNDO.inp
h2op.inp
hcn.inp
hf.inp
nh4.inp
st.inp
# some spurious numerical changes from change in diagonaliser
st.inp
#
st.inp
#
st.inp
#  
st.inp
#  
st.inp
# numerical diifferences after reorganizing BFGS
st.inp
# numerical diifferences after bug fix in wfn extrapolation
water_3.inp
mol.inp
ch2o.inp
h2o_lsd.inp
st.inp
#  
st.inp
#  
NO2-ROKS.inp
#  
st.inp
# DFTB update
st.inp
#  
st.inp
#
ch4-restart.inp
#  
h2o.inp
#  
h2o_lsd.inp
#  
hf.inp
#  
nh4.inp
#  
st.inp
#  
O2-ROKS.inp
#  
h2o.inp
#  
h2o_lsd.inp
#  
hf.inp
#  
nh4.inp
#  
st.inp
#  
O2-ROKS.inp
# numerics after the bug fix for the distributed non-orthorombic grids
st.inp
# Merging behavior of all optimizer. one more step of energy evaluation after convergence.
ch2o.inp
h2o_lsd.inp
h2o_lsd-ot.inp
nh4.inp
NO2-ROKS.inp
O2-ROKS.inp
st.inp
# reset MNDO after enabling calpar
c2h4.inp
H2O-MNDO.inp
hcn.inp
nh4.inp
O2-ROKS.inp
st.inp
# reset due to the use of calpar for AM1 and PM3
ch2o.inp
ch4.inp
ch4-ot.inp
ch4-restart.inp
h2o.inp
h2o_lsd.inp
h2o_lsd-ot.inp
h2op.inp
hf.inp
NO2-ROKS.inp
# numerics
h2po4.inp
#  
st.inp
#  
NO2-ROKS.inp
#  
h2op_2.inp
#  
st.inp
#  
h2po4.inp
#  
st.inp
#  
h2po4.inp
#
hcn_pm6.inp
b2h6_pm6.inp
ch2o_pm6.inp
# reset after bug on core PM6
b2h6_pm6.inp
# numerics
b2h6_pm6.inp
# numerics
ch2o_pm6.inp
#  
st.inp
#  
NO2-ROKS.inp
#  
h2op_2.inp
#  
h2po4.inp
#  
b2h6_pm6.inp
#  
st.inp
#  
h2po4.inp
# new integral driver - numerics
b2h6_pm6.inp
ch2o_pm6.inp
h2op_2.inp
h2po4.inp
NO2-ROKS.inp
st.inp
# CODATA 2006
b2h6_pm6.inp
c2h4.inp
c2h4_rm1.inp
ch2o.inp
ch2o_pm6.inp
ch4.inp
ch4-ot.inp
ch4-restart.inp
geom.inp
h2o.inp
h2o_lsd.inp
h2o_lsd-ot.inp
H2O-MNDO.inp
h2op_2.inp
h2op.inp
h2po4.inp
hcn.inp
hcn_pm6.inp
hf.inp
nh4.inp
NO2-ROKS.inp
O2-ROKS.inp
st.inp
#  
st.inp
#  
h2po4.inp
# new integral module
b2h6_pm6.inp
geom.inp
h2op_2.inp
h2po4.inp
NO2-ROKS.inp
st.inp
#numerics
ch2o_pm6.inp
# split core-core: numerics
b2h6_pm6.inp
h2op_2.inp
h2po4.inp
st.inp
ch2o_pm6.inp
# reset: new fock1
b2h6_pm6.inp
h2op_2.inp
h2po4.inp
st.inp
#numerics
ch2o_pm6.inp
# numerics after new FOCK matrix construction
b2h6_pm6.inp
geom.inp
h2op_2.inp
h2po4.inp
st.inp
ch2o_pm6.inp
# numerics
b2h6_pm6.inp
h2op_2.inp
h2po4.inp
st.inp
ch2o.inp
# numerics
b2h6_pm6.inp
ch2o.inp
h2op_2.inp
h2po4.inp
st.inp
# numerics
b2h6_pm6.inp
ch2o.inp
h2op_2.inp
h2po4.inp
st.inp
#bug fix
brcl.inp
hcl.inp
# bug fix fock1c_2el
b2h6_pm6.inp
h2op_2.inp
h2po4.inp
st.inp
# numerics
b2h6_pm6.inp
ch2o_pm6.inp
# numerics
h2po4.inp
# numerics
b2h6_pm6.inp
ch2o_pm6.inp
h2po4.inp
st.inp
# numerics
h2op_2.inp
# numerics
ch2o.inp
geom.inp
h2o.inp
h2o_lsd.inp
h2o_lsd-ot.inp
H2O-MNDOD.inp
H2O-MNDO.inp
H2O-MNDO-si.inp
H2O-MNDO-si-nc.inp
h2op_2.inp
h2op.inp
h2po4.inp
hcn.inp
nh4.inp
st.inp
# numerics
b2h6_pm6.inp
h2po4.inp
st.inp
# numerics
h2op_2.inp
# numerics parallel bfgs
st.inp
b2h6_pm6.inp
# numerics 
h2o_lsd-ot.inp
# new
dimer.inp
# new
dimer.inp
dimer2.inp
dimer3.inp
dimer4.inp
# 
dimer3.inp
# ASPC reset 
h2o.inp
# ASPC reset 
h2o_lsd.inp
# ASPC reset 
hf.inp
# ASPC reset 
nh4.inp
# ASPC reset 
st.inp
# ASPC reset 
O2-ROKS.inp
# ASPC reset 
h2op_2.inp
# ASPC reset 
h2po4.inp
# ASPC reset 
b2h6_pm6.inp
# ASPC reset 
ch2o_pm6.inp
# ASPC reset 
hcn_pm6.inp
# New initial guess ATOMIC 
c2h4.inp
# New initial guess ATOMIC 
ch2o.inp
# New initial guess ATOMIC 
h2op.inp
# New initial guess ATOMIC 
hcn.inp
# New initial guess ATOMIC 
st.inp
# New initial guess ATOMIC 
ch4-ot.inp
# New initial guess ATOMIC 
h2o_lsd-ot.inp
# New initial guess ATOMIC 
c2h4_rm1.inp
# New initial guess ATOMIC 
h2op_2.inp
# New initial guess ATOMIC 
h2po4.inp
# New initial guess ATOMIC 
geom.inp
# New initial guess ATOMIC 
b2h6_pm6.inp
# New initial guess ATOMIC 
ch2o_pm6.inp
# New initial guess ATOMIC 
H2O-MNDOD.inp
# New initial guess ATOMIC 
sih_x.inp
# New initial guess ATOMIC 
sih_y.inp
# New initial guess ATOMIC 
dimer.inp
# New initial guess ATOMIC 
dimer3.inp
# New initial guess ATOMIC 
dimer4.inp
# numerics
geom.inp
# numerics
h2o_gks.inp
# new parameters
h2o_gks.inp
h2o_gks_p.inp
# numerics
h2o_gks_p.inp
#New wfn extrapolation
ch2o.inp
h2o.inp
h2o_lsd.inp
hf.inp
nh4.inp
st.inp
O2-ROKS.inp
h2op_2.inp
h2po4.inp
geom.inp
b2h6_pm6.inp
ch2o_pm6.inp
hcn_pm6.inp
# bug in self term
h2o_gks_p.inp
# GKS update of code
h2o_gks_p.inp
# reset after mod to gks
h2o_gks_e.inp
h2o_gks.inp
# initial tests
ice-scp-ewald.inp
ice-scp-ewald_gks.inp
# substitution sm -> dbcsr
h2op_2.inp
# substitution sm -> dbcsr
dimer3.inp
# 
ch4-ot.inp
#
ch4-ot.inp
#
h2po4.inp
#
dimer3.inp
#
h2o_gks_p.inp
#
dimer.inp
#
dimer.inp
#
dimer3.inp
#
h2o_gks_p.inp
# Numerics changes due to different distributions 
ch4-ot.inp
# Numerics changes due to different distributions 
h2po4.inp
# Numerics changes due to different distributions 
dimer3.inp
# Numerics changes due to different distributions 
h2o_gks_p.inp
#
h2op_2.inp
#
dimer.inp
# turned on dbcsr_multiply_fm_fm_t
st.inp
# turned on dbcsr_multiply_fm_fm_t
ch4-ot.inp
# turned on dbcsr_multiply_fm_fm_t
h2op_2.inp
# turned on dbcsr_multiply_fm_fm_t
h2po4.inp
# turned on dbcsr_multiply_fm_fm_t
b2h6_pm6.inp
# turned on dbcsr_multiply_fm_fm_t
ch2o_pm6.inp
# turned on dbcsr_multiply_fm_fm_t
dimer.inp
# turned on dbcsr_multiply_fm_fm_t
dimer3.inp
# turned on dbcsr_multiply_fm_fm_t
h2o_gks_p.inp
# new general distribution
st.inp
# new general distribution
h2po4.inp
# Numerics change 
st.inp
# Numerics change 
h2po4.inp
# fm to dbcsr
ch2o.inp
# fm to dbcsr
st.inp
# fm to dbcsr
ch4-ot.inp
# fm to dbcsr
h2op_2.inp
# fm to dbcsr
h2po4.inp
# fm to dbcsr
b2h6_pm6.inp
# fm to dbcsr
ch2o_pm6.inp
# fm to dbcsr
dimer.inp
# fm to dbcsr
dimer3.inp
# fm to dbcsr
dimer4.inp
# fm to dbcsr
h2o_gks_p.inp
# numerics
ice-scp-ewald_gks.inp
# convert mo_derivs to dbcsr
ch4-ot.inp
# convert mo_derivs to dbcsr
h2po4.inp
# convert mo_derivs to dbcsr
dimer3.inp
# convert mo_derivs to dbcsr
h2o_gks_p.inp
# convert mo_derivs to dbcsr
ice-scp-ewald_gks.inp
#
dimer2.inp
#
dimer4.inp
#
ice-scp-ewald.inp
#
dimer.inp
#
dimer3.inp
#
h2o_gks_p.inp
#
h2o_gks_e.inp
#  
st.inp
#  
h2po4.inp
#  
ice-scp-ewald_gks.inp
#  
ice-scp-ewald.inp
# Numerics 
st.inp
# Numerics 
ch4-ot.inp
# Numerics 
h2po4.inp
# Numerics 
dimer2.inp
# Numerics 
dimer3.inp
# Numerics 
h2o_gks_p.inp
# Numerics 
h2o_gks_e.inp
# Numerics 
ice-scp-ewald.inp
# Numerics
ice-scp-ewald_gks.inp
#  
ch4-ot.inp
#  
h2o_lsd-ot.inp
#  
h2po4.inp
#  
geom.inp
#  
H2O-MNDOD.inp
#  
dimer.inp
#  
dimer2.inp
#  
dimer3.inp
#  
dimer4.inp
#  
h2o_gks_p.inp
#  
ice-scp-ewald.inp
#  
ice-scp-ewald_gks.inp
# numerics
h2o_gks_e.inp
# numerics
ice-scp-ewald.inp
# Update of atomic weights 
h2op_2.inp
h2po4.inp
# reset for numerics with a bunch of compilers/libs (all smaller than 1E-9)
h2po4.inp
ice-scp-ewald_gks.inp
st.inp
# Numerics due to DBCSR images. 
dimer2.inp
# Numerics due to DBCSR images. 
dimer3.inp
# Numerics due to DBCSR images. 
dimer4.inp
# Numerics due to DBCSR images. 
h2o_gks_p.inp
# Numerics differences due to different distribution 
st.inp
# Numerics differences due to different distribution 
h2op_2.inp
# Numerics differences due to different distribution 
h2po4.inp
# Numerics differences due to different distribution 
b2h6_pm6.inp
# Numerics differences due to different distribution 
dimer2.inp
# Numerics differences due to different distribution 
dimer3.inp
#  
dimer.inp
#  
dimer4.inp
#  
h2o_gks_p.inp
#  
h2o_gks_e.inp
# reset numerics, fix upper limits in multiply
h2po4.inp
# reset numerics, fix upper limits in multiply
dimer3.inp
# reset numerics, fix upper limits in multiply
h2o_gks_p.inp
# reset numerics, fix upper limits in multiply
h2o_gks_e.inp
# reset numerics, fix upper limits in multiply
ice-scp-ewald_gks.inp
#
h2po4.inp
#
dimer.inp
#
dimer2.inp
#
dimer3.inp
#
dimer4.inp
#
h2o_gks_p.inp
#
ice-scp-ewald.inp
#
ice-scp-ewald_gks.inp
#
h2o_gks_e.inp
# reset few regs w.r.t. several different compilers
ch2o_pm6.inp
# Numerics introduced by major QS refactoring 
st.inp
# Numerics introduced by major QS refactoring 
h2op_2.inp
# Numerics introduced by major QS refactoring 
h2po4.inp
# Numerics introduced by major QS refactoring 
geom.inp
# Numerics introduced by major QS refactoring 
b2h6_pm6.inp
# Numerics introduced by major QS refactoring 
ch2o_pm6.inp
# Numerics introduced by major QS refactoring 
dimer3.inp
# Numerics introduced by major QS refactoring 
dimer4.inp
# Numerics introduced by major QS refactoring 
h2o_gks_e.inp
# reset after merge of qs refactoring branch merge 
dimer.inp
# reset after merge of qs refactoring branch merge 
dimer2.inp
# reset after merge of qs refactoring branch merge 
h2o_gks_p.inp
# reset after merge of qs refactoring branch merge 
ice-scp-ewald.inp
#  
st.inp
#  
h2op_2.inp
#  
h2po4.inp
# numerics with refactoring the mopac guess 
st.inp
# numerics with refactoring the mopac guess 
h2op_2.inp
# numerics with refactoring the mopac guess 
h2po4.inp
# numerics with refactoring the mopac guess 
b2h6_pm6.inp
# numerics with refactoring the mopac guess 
dimer.inp
# numerics with refactoring the mopac guess 
dimer2.inp
# numerics with refactoring the mopac guess 
dimer3.inp
# numerics with refactoring the mopac guess 
dimer4.inp
# numerics with refactoring the mopac guess 
ice-scp-ewald.inp
ice-scp-ewald.inp
# Numerics due to new local multiplication. 
h2po4.inp
# Numerics due to new local multiplication. 
dimer.inp
# Numerics due to new local multiplication. 
dimer2.inp
# Numerics due to new local multiplication. 
dimer3.inp
# Numerics due to new local multiplication. 
dimer4.inp
# Numerics due to new local multiplication. 
h2o_gks_p.inp
# Numerics due to new local multiplication. 
ice-scp-ewald.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 
dimer2.inp
# Atomic energy and stress properties 
dimer3.inp
# Atomic energy and stress properties 
geom.inp
