#
He2_ddapc_constraint.inp
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_none_full_all.inp
#  
C2H4-init.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none.inp
#  
He2_none_full_single.inp
#  
He2_none_full_inverse.inp
C2H4.inp
He2_none_full_all.inp

# Using the kahan sums in the construction of the DDAPC
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_ddapc_constraint.inp
# ddapc speed improvements 
He2_ddapc_constraint.inp
# ddapc speed improvements 
He2_ddapc_constraint-2.inp
# ddapc speed improvements 
He2_ddapc_constraint-3.inp
# new full single inverse
He2_none_full_inverse.inp
# changing the definition of ch_dens
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_ddapc_constraint.inp
# bug fix in derivatives of DDAPC
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_ddapc_constraint.inp
sic_ddapc_rt.inp
#  
C2H4-init.inp
#  
C2H4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_inverse.inp
#  
C2H4-init.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_inverse.inp
#  
sic_ddapc_rt.inp
#  
He2_none_full_single.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_inverse.inp
#  
H2O-geo-ot-mols.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_inverse.inp
#  
sic_ddapc_rt.inp
#  
He2_none_full_single.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_single.inp
#  
He2_none_full_inverse.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint.inp
#
H2O-geo-ot-evals.inp
### reset DFTB update
He2_ddapc_constraint.inp
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_none_full_inverse.inp
sic_ddapc_rt.inp
#  
C2H4.inp
#  
H2O-geo-ot-mols.inp
#  
sic_ddapc_rt.inp
#  
C2H4.inp
#  
C2H4.inp
#  
C2H4.inp
#  
sic_ddapc_rt.inp
# numerical for NAG after reorganizing thermostats
He2_ddapc_constraint-4.inp
# numerics after change in the md_ener structure
sic_ddapc_rt.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_none_full_inverse.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_single.inp
#  
He2_none_full_inverse.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_single.inp
#  
He2_none_full_inverse.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_inverse.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#  
He2_none_full_single.inp
#
H2O-geo-pdos_comp.inp
#  
C2H4-init.inp
#  
C2H4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none.inp
#  
He2_none_full_all.inp
#  
He2_none_full_single.inp
#  
He2_none_full_inverse.inp
#  
H2O-geo-ot-evals.inp
#  
H2O-geo-ot-mols.inp
#  
H2O-geo-ot-pdos.inp
#  
H2O-geo-pdos.inp
#  
H2O-geo-pdos_comp.inp
#  
H2O-geo-ot-pdos-lumo-comp.inp
#  
C2H4-init.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#  
H2-BECKE-MD.inp
#  
H2-diffBECKE-ET_coupling.inp
#  
sic_energy.inp
#  
C2H4-init.inp
#  
C2H4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none.inp
#  
He2_none_full_all.inp
#  
He2_none_full_single.inp
#  
He2_none_full_inverse.inp
#  
H2O-geo-ot-evals.inp
#  
H2O-geo-ot-mols.inp
#  
H2O-geo-ot-pdos.inp
#  
H2O-geo-pdos.inp
#  
H2O-geo-pdos_comp.inp
#  
H2O-geo-ot-pdos-lumo-comp.inp
#  
C2H4-init.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#  
H2-BECKE-MD.inp
#  
H2-diffBECKE-ET_coupling.inp
#  
sic_energy.inp
# CODATA 2006
C2H4-init.inp
C2H4-init.inp
C2H4.inp
H2-BECKE-MD.inp
H2-diffBECKE-ET_coupling.inp
H2O-geo-ot-evals.inp
H2O-geo-ot-mols.inp
H2O-geo-ot-pdos.inp
H2O-geo-ot-pdos-lumo-comp.inp
H2O-geo-pdos_comp.inp
H2O-geo-pdos.inp
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_ddapc_constraint-4.inp
He2_ddapc_constraint.inp
He2_none_full_all.inp
He2_none_full_inverse.inp
He2_none_full_single.inp
He2_none.inp
# CODATA 2006
sic_ddapc_rt.inp
sic_energy.inp
#  
sic_ddapc_rt.inp
#  
C2H4-init.inp
#  
C2H4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_inverse.inp
#  
H2O-geo-ot-evals.inp
#  
H2O-geo-ot-mols.inp
#  
H2O-geo-ot-pdos.inp
#  
H2O-geo-pdos.inp
#  
H2O-geo-pdos_comp.inp
#  
H2O-geo-ot-pdos-lumo-comp.inp
#  
C2H4-init.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#  
H2-BECKE-MD.inp
#  
H2-diffBECKE-ET_coupling.inp
#  
sic_energy.inp
He2_none_full_single.inp
# eps0 
sic_ddapc_rt.inp
# eps0 removed 
He2_ddapc_constraint.inp
sic_ddapc_rt.inp
# constant rootpi corrected 
sic_ddapc_rt.inp
# numerics SQRT(pi) -> rootpi and same for oorootpi
sic_ddapc_rt.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_inverse.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_single.inp
#  
He2_none_full_inverse.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
# numerics
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_ddapc_constraint-4.inp
He2_ddapc_constraint.inp
# corrected build of ppnl lists 
sic_energy.inp
#  
sic_ddapc_rt.inp
# numerics
H2O-geo-ot-pdos.inp
# numerics
He2_ddapc_constraint-3.inp
#NL PP rewrite 
Ar-14.inp 
Ar-15.inp 
Ar-16.inp 
# more numerics after NLPP
H2O-geo-ot-mols.inp
# more numerics after NLPP
sic_ddapc_rt.inp
sic_energy.inp
# New initial guess ATOMIC 
C2H4-init.inp
# New initial guess ATOMIC 
C2H4.inp
# New initial guess ATOMIC 
He2_ddapc_constraint.inp
# New initial guess ATOMIC 
He2_ddapc_constraint-2.inp
# New initial guess ATOMIC 
He2_ddapc_constraint-3.inp
# New initial guess ATOMIC 
He2_none.inp
# New initial guess ATOMIC 
He2_none_full_all.inp
# New initial guess ATOMIC 
He2_none_full_single.inp
# New initial guess ATOMIC 
He2_none_full_inverse.inp
# New initial guess ATOMIC 
H2O-geo-ot-evals.inp
# New initial guess ATOMIC 
H2O-geo-ot-mols.inp
# New initial guess ATOMIC 
H2O-geo-ot-pdos.inp
# New initial guess ATOMIC 
H2O-geo-pdos.inp
# New initial guess ATOMIC 
H2O-geo-pdos_comp.inp
# New initial guess ATOMIC 
H2O-geo-ot-pdos-lumo-comp.inp
# New initial guess ATOMIC 
C2H4-init.inp
# New initial guess ATOMIC 
sic_ddapc_rt.inp
# New initial guess ATOMIC 
He2_ddapc_constraint-4.inp
# New initial guess ATOMIC 
H2-BECKE-MD.inp
# New initial guess ATOMIC 
H2-diffBECKE-ET_coupling.inp
# New initial guess ATOMIC 
sic_energy.inp
# FFTW changes 
He2_ddapc_constraint.inp
# FFTW changes 
He2_ddapc_constraint-2.inp
# FFTW changes 
He2_ddapc_constraint-3.inp
# FFTW changes 
He2_none_full_all.inp
# FFTW changes 
He2_none_full_inverse.inp
# FFTW changes 
sic_ddapc_rt.inp
# FFTW changes 
He2_ddapc_constraint-4.inp
# reset for FFT patch 
He2_ddapc_constraint.inp
# reset for FFT patch 
He2_ddapc_constraint-2.inp
# reset for FFT patch 
He2_ddapc_constraint-3.inp
# reset for FFT patch 
He2_none_full_all.inp
# reset for FFT patch 
He2_none_full_inverse.inp
# reset for FFT patch 
sic_ddapc_rt.inp
# reset for FFT patch 
He2_ddapc_constraint-4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_all.inp
#  
He2_none_full_inverse.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
# Refactoring of qs_core_hamiltonian 
He2_ddapc_constraint.inp
# Refactoring of qs_core_hamiltonian 
He2_ddapc_constraint-2.inp
# Refactoring of qs_core_hamiltonian 
He2_ddapc_constraint-3.inp
# Refactoring of qs_core_hamiltonian 
He2_none_full_all.inp
# Refactoring of qs_core_hamiltonian 
He2_none_full_single.inp
# Refactoring of qs_core_hamiltonian 
He2_none_full_inverse.inp
# Refactoring of qs_core_hamiltonian 
sic_ddapc_rt.inp
# Refactoring of qs_core_hamiltonian 
He2_ddapc_constraint-4.inp
# speedup changes for core_ppl 
He2_ddapc_constraint.inp
# speedup changes for core_ppl 
He2_ddapc_constraint-2.inp
# speedup changes for core_ppl 
He2_ddapc_constraint-3.inp
# speedup changes for core_ppl 
He2_none_full_inverse.inp
# speedup changes for core_ppl 
sic_ddapc_rt.inp
# speedup changes for core_ppl 
He2_ddapc_constraint-4.inp
# speedup changes for core_ppl 
He2_none_full_all.inp
# 
He2_none_full_single.inp
#syevd
sic_ddapc_rt.inp
# FFTW3 now plans to use SSE by default 
He2_ddapc_constraint.inp
# FFTW3 now plans to use SSE by default 
He2_ddapc_constraint-2.inp
# FFTW3 now plans to use SSE by default 
He2_ddapc_constraint-3.inp
# FFTW3 now plans to use SSE by default 
He2_none_full_all.inp
# FFTW3 now plans to use SSE by default 
He2_none_full_single.inp
# FFTW3 now plans to use SSE by default 
He2_none_full_inverse.inp
# FFTW3 now plans to use SSE by default 
sic_ddapc_rt.inp
# FFTW3 now plans to use SSE by default 
He2_ddapc_constraint-4.inp
# slight change in initial guess atomic
tests/QS/regtest-ot/He2_ddapc_constraint-3.inp
tests/QS/regtest-ot/sic_ddapc_rt.inp
#
He2_ddapc_constraint-3.inp
sic_ddapc_rt.inp
#  
C2H4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none.inp
#  
H2O-geo-ot-evals.inp
#  
H2O-geo-ot-mols.inp
#  
H2O-geo-ot-pdos.inp
#  
H2O-geo-ot-pdos-lumo-comp.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#  
sic_energy.inp
#
He2_ddapc_constraint.inp
#
He2_ddapc_constraint-2.inp
#
He2_ddapc_constraint-3.inp
#
He2_none_full_all.inp
#
He2_none_full_inverse.inp
#
sic_ddapc_rt.inp
#
He2_ddapc_constraint-4.inp
#
He2_none_full_single.inp
# bug fix DOF for linear molecules
H2-BECKE-MD.inp
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_ddapc_constraint-4.inp
He2_ddapc_constraint.inp
He2_none_full_all.inp
He2_none_full_inverse.inp
He2_none_full_single.inp
#
He2_ddapc_constraint.inp
#
He2_ddapc_constraint-2.inp
#
He2_ddapc_constraint-3.inp
#
He2_none_full_single.inp
#
He2_none_full_inverse.inp
#
sic_ddapc_rt.inp
#
He2_ddapc_constraint-4.inp
# bug fix dof for linear mol/single atoms
H2-BECKE-MD.inp
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_ddapc_constraint-4.inp
He2_ddapc_constraint.inp
He2_none_full_all.inp
He2_none_full_inverse.inp
He2_none_full_single.inp
# Numerics changes due to different distributions 
He2_ddapc_constraint.inp
# Numerics changes due to different distributions 
He2_ddapc_constraint-2.inp
# Numerics changes due to different distributions 
He2_ddapc_constraint-3.inp
# Numerics changes due to different distributions 
He2_none_full_all.inp
# Numerics changes due to different distributions 
He2_none_full_inverse.inp
# Numerics changes due to different distributions 
sic_ddapc_rt.inp
# Numerics changes due to different distributions 
He2_ddapc_constraint-4.inp
#
He2_none_full_single.inp
#
He2_ddapc_constraint-3.inp
# turned on dbcsr_multiply_fm_fm_t
C2H4.inp
# turned on dbcsr_multiply_fm_fm_t
He2_ddapc_constraint-3.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-geo-ot-evals.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-geo-ot-mols.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-geo-ot-pdos.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-geo-ot-pdos-lumo-comp.inp
# turned on dbcsr_multiply_fm_fm_t
sic_ddapc_rt.inp
# more to reset from last commit
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-4.inp
He2_ddapc_constraint.inp
He2_none_full_all.inp
He2_none_full_inverse.inp
He2_none_full_single.inp
# fm to dbcsr
He2_ddapc_constraint.inp
# fm to dbcsr
He2_ddapc_constraint-2.inp
# fm to dbcsr
He2_ddapc_constraint-3.inp
# fm to dbcsr
He2_none_full_all.inp
# fm to dbcsr
He2_none_full_inverse.inp
# fm to dbcsr
sic_ddapc_rt.inp
# fm to dbcsr
He2_ddapc_constraint-4.inp
#
He2_none_full_single.inp 
sic_ddapc_rt.inp
He2_ddapc_constraint-3.inp
He2_none_full_inverse.inp
#

# convert mo_derivs to dbcsr
He2_ddapc_constraint.inp
# convert mo_derivs to dbcsr
He2_ddapc_constraint-2.inp
# convert mo_derivs to dbcsr
He2_ddapc_constraint-3.inp
# convert mo_derivs to dbcsr
He2_none_full_all.inp
# convert mo_derivs to dbcsr
He2_none_full_inverse.inp
# convert mo_derivs to dbcsr
sic_ddapc_rt.inp
# convert mo_derivs to dbcsr
He2_ddapc_constraint-4.inp
#
He2_none_full_single.inp
#
He2_ddapc_constraint.inp
#
He2_ddapc_constraint-2.inp
#
He2_ddapc_constraint-3.inp
#
He2_none_full_all.inp
#
He2_none_full_single.inp
#
He2_none_full_inverse.inp
#
He2_ddapc_constraint-4.inp
# Numerics 
He2_ddapc_constraint.inp
# Numerics 
He2_ddapc_constraint-2.inp
# Numerics 
He2_ddapc_constraint-3.inp
# Numerics 
He2_none_full_all.inp
# Numerics 
He2_none_full_single.inp
# Numerics 
He2_none_full_inverse.inp
# Numerics 
sic_ddapc_rt.inp
# Numerics 
He2_ddapc_constraint-4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none.inp
#  
He2_none_full_all.inp
#  
He2_none_full_single.inp
#  
He2_none_full_inverse.inp
#  
H2O-geo-ot-evals.inp
#  
H2O-geo-ot-mols.inp
#  
H2O-geo-ot-pdos.inp
#  
H2O-geo-ot-pdos-lumo-comp.inp
#  
He2_ddapc_constraint-4.inp
#  
H2-BECKE-MD.inp
#  
H2-diffBECKE-ET_coupling.inp
#  
sic_energy.inp
#
He2_ddapc_constraint-4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
# Update of atomic weights 
C2H4.inp
He2_ddapc_constraint.inp
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_none_full_all.inp
He2_none_full_single.inp
He2_none_full_inverse.inp
sic_ddapc_rt.inp
He2_ddapc_constraint-4.inp
H2-BECKE-MD.inp
# Numerics due to DBCSR images. 
He2_ddapc_constraint-2.inp
# Numerics due to DBCSR images. 
He2_ddapc_constraint-3.inp
# Numerics due to DBCSR images. 
He2_none_full_inverse.inp
# Numerics due to DBCSR images. 
sic_ddapc_rt.inp
# Numerics due to DBCSR images. 
He2_ddapc_constraint-4.inp
# Numerics differences due to different distribution 
He2_ddapc_constraint-2.inp
# Numerics differences due to different distribution 
He2_ddapc_constraint-3.inp
# Numerics differences due to different distribution 
He2_none_full_inverse.inp
# Numerics differences due to different distribution 
H2O-geo-ot-mols.inp
# Numerics differences due to different distribution 
sic_ddapc_rt.inp
# Numerics differences due to different distribution 
He2_ddapc_constraint-4.inp
# reset numerics, fix upper limits in multiply
He2_ddapc_constraint-3.inp
# reset numerics, fix upper limits in multiply
H2O-geo-ot-mols.inp
# reset numerics, fix upper limits in multiply
sic_ddapc_rt.inp
#
He2_ddapc_constraint-3.inp
#
sic_ddapc_rt.inp
#
H2O-geo-ot-mols.inp
# Numerics introduced by major QS refactoring 
He2_ddapc_constraint.inp
# Numerics introduced by major QS refactoring 
He2_ddapc_constraint-2.inp
# Numerics introduced by major QS refactoring 
He2_ddapc_constraint-3.inp
# Numerics introduced by major QS refactoring 
He2_none_full_inverse.inp
# Numerics introduced by major QS refactoring 
sic_ddapc_rt.inp
# reset after merge of qs refactoring branch merge 
He2_none_full_single.inp
# bug fix in et_coupling.F (computation of Wda)
H2-diffBECKE-ET_coupling.inp
# Numerics due to new local multiplication. 
He2_ddapc_constraint.inp
# Numerics due to new local multiplication. 
He2_ddapc_constraint-2.inp
# Numerics due to new local multiplication. 
He2_ddapc_constraint-3.inp
# Numerics due to new local multiplication. 
He2_none_full_inverse.inp
# Numerics due to new local multiplication. 
sic_ddapc_rt.inp
# Numerics due to new local multiplication. 
He2_ddapc_constraint-4.inp
# Numerics
H2O-geo-ot-mols.inp
# numerics
H+-bloechl.inp
H2O-bloechl-Spl.inp
H2O-solv.inp
H+solv1.inp
He2H-bloechl-md.inp
H2O-bloechl-restraint.inp
He2H-bloechl.inp
H2O-bloechl.inp
He2_ddapc_constraint-4.inp
He2_ddapc_constraint-2.inp
He2_ddapc_constraint.inp
sic_ddapc_rt.inp
He2_ddapc_constraint-3.inp
spin_restraint.inp
He3_multi_ddapc.inp
#
He2_ddapc_constraint.inp
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
sic_ddapc_rt.inp

# numerics
H+-bloechl.inp
H2O-bloechl-Spl.inp
H2O-solv.inp
He2H-bloechl-md.inp
H2O-bloechl-restraint.inp
He2H-bloechl.inp
H2O-bloechl.inp
sic_ddapc_rt.inp
He2_ddapc_constraint-3.inp
spin_restraint.inp
He3_multi_ddapc.inp
crys_per_qmmm_spln.inp
acn-conn-1.inp
crys_per_qmmm_anal.inp
driver.inp
driver-restart.inp
# extended GTH pseudopotentials 
He2_ddapc_constraint-2.inp
# extended GTH pseudopotentials 
He2_ddapc_constraint-3.inp
# extended GTH pseudopotentials 
He2_none_full_single.inp
# extended GTH pseudopotentials 
He2_none_full_inverse.inp
# extended GTH pseudopotentials 
H2O-geo-ot-mols.inp
# extended GTH pseudopotentials 
sic_ddapc_rt.inp
# extended GTH pseudopotentials 
He2_ddapc_constraint-4.inp
He2_ddapc_constraint.inp
# Sensitive to multiplication order
sic_ddapc_rt.inp#  
C2H4-init.inp
#  
C2H4.inp
#  
He2_ddapc_constraint.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none.inp
#  
He2_none_full_all.inp
#  
He2_none_full_single.inp
#  
He2_none_full_inverse.inp
#  
H2O-geo-ot-evals.inp
#  
H2O-geo-ot-mols.inp
#  
H2O-geo-ot-pdos.inp
#  
H2O-geo-pdos.inp
#  
H2O-geo-pdos_comp.inp
#  
H2O-geo-ot-pdos-lumo-comp.inp
#  
H2O-geo-pdos_comp_list.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#  
H2-BECKE-MD.inp
#  
H2-diffBECKE-ET_coupling.inp
#  
sic_energy.inp
# improved BFGS and CELL_OPT, new defaults
H2O-geo-ot-evals.inp
# improved BFGS and CELL_OPT, new defaults
H2O-geo-ot-mols.inp
# improved BFGS and CELL_OPT, new defaults
H2O-geo-ot-pdos.inp
# improved BFGS and CELL_OPT, new defaults
H2O-geo-pdos.inp
# improved BFGS and CELL_OPT, new defaults
H2O-geo-pdos_comp.inp
# improved BFGS and CELL_OPT, new defaults
H2O-geo-ot-pdos-lumo-comp.inp
# improved BFGS and CELL_OPT, new defaults
H2O-geo-pdos_comp_list.inp
# stabilize BFGS with model Hessian 
H2O-geo-ot-evals.inp
# stabilize BFGS with model Hessian 
H2O-geo-ot-mols.inp
# stabilize BFGS with model Hessian 
H2O-geo-ot-pdos.inp
# stabilize BFGS with model Hessian 
H2O-geo-pdos.inp
# stabilize BFGS with model Hessian 
H2O-geo-pdos_comp.inp
# stabilize BFGS with model Hessian 
H2O-geo-ot-pdos-lumo-comp.inp
# stabilize BFGS with model Hessian 
H2O-geo-pdos_comp_list.inp
# reset numerics
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_none_full_inverse.inp
sic_ddapc_rt.inp
# more numerics
He2_ddapc_constraint-4.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-geo-ot-evals.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-geo-ot-mols.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-geo-ot-pdos.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-geo-pdos.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-geo-pdos_comp.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-geo-ot-pdos-lumo-comp.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-geo-pdos_comp_list.inp
#  
He2_ddapc_constraint-2.inp
#  
He2_ddapc_constraint-3.inp
#  
He2_none_full_inverse.inp
#  
H2O-geo-ot-evals.inp
#  
sic_ddapc_rt.inp
#  
He2_ddapc_constraint-4.inp
#change in numerics
He2_ddapc_constraint-3.inp.out
#  
He2_ddapc_constraint-3.inp
#do not accumulate shift in outer scf preconditioner
He2_ddapc_constraint.inp
He2_ddapc_constraint-2.inp
He2_ddapc_constraint-3.inp
He2_none.inp
#do not accumulate shift in outer scf preconditioner
He2_ddapc_constraint-4.inp
He2_ddapc_constraint-2.inp
# fix roundoff NaNs
He_a_x.inp
He_a_y.inp
He_a_z.inp
#New FULL_SINGLE_INVERSE
He2_none_full_inverse.inp
H2-diffBECKE-ET_coupling.inp
#improvements to full_single inverse
He2_none_full_inverse.inp
#improvements to full_single inverse
H2-diffBECKE-ET_coupling.inp
reset tests for vector transfer
H2-diffBECKE-ET_coupling.inp
new defaults for preconditioner
He2_none_full_all.inp
He2_none_full_inverse.inp
new defaults for preconditioner
H2-diffBECKE-ET_coupling.inp
# fix for generalized arnoldi ev
He2_ddapc_constraint-2.inp
#
He2_ddapc_constraint-3.inp
#
He2_none_full_inverse.inp
#
He2_none_full_inverse.inp
