#
#  
H+.inp
#  
H+.TI.inp
#  
He2H-.inp
#  
H+-bloechl.inp
#  
He2H-bloechl-md.inp
#  
He2H-bloechl.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
H2O-ref-1.inp
#  
H2O-ref-2.inp
#  
H2O-ata.inp
#
N-ROKS.inp
O2-ROKS.inp
#
N-ROKS.inp
O2-ROKS.inp
#
2H2O_bsse.inp
3H2O_bsse.inp
# Using the kahan sums in the construction of the DDAPC
H2O-bloechl.inp
H2O-bloechl-restraint.inp
H2O-bloechl-Spl.inp
H2O-solv.inp
H+-bloechl.inp
He2H-bloechl.inp
He2H-bloechl-md.inp
H+solv1.inp
# ddapc speed improvements 
He2H-bloechl-md.inp
# ddapc speed improvements 
He2H-bloechl.inp
# ddapc speed improvements 
H2O-bloechl.inp
# ddapc speed improvements 
H2O-bloechl-Spl.inp
# ddapc speed improvements 
H2O-bloechl-restraint.inp
# ddapc speed improvements 
H2O-solv.inp
#  
H2O-bloechl-Spl.inp
# changing the definition of ch_dens
H2O-bloechl.inp
H2O-bloechl-restraint.inp
H2O-bloechl-Spl.inp
H2O-solv.inp
He2H-bloechl-md.inp
H+solv1.inp
# major rewriting of the ddapc module
H+solv1.inp
H2O-solv.inp
#resetting again due to a problem with the regtester (?!)
H2O-solv.inp
# bug fix in derivatives of DDAPC
H2O-bloechl.inp
H2O-bloechl-restraint.inp
H2O-bloechl-Spl.inp
H2O-solv.inp
He2H-bloechl-md.inp
dynamics.inp
# numerics by reording in xc functionals
dynamics.inp

#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
3H2O_bsse.inp
#  
H2O-langevin-1.inp
#  
H2O-langevin-2.inp
#  
H2O-ref-1.inp
#  
H2O-ref-2.inp
#  
H2O-ata.inp
#  
H-ROKS.inp
#  
N-ROKS.inp
#  
O2-ROKS.inp
#  
H2O-solv.inp
#  
H2O-xc_none.inp
#  
dynamics.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
H2O-solv.inp
#  
dynamics.inp
#  
H2O-bloechl.inp
#  
O2-ROKS.inp
#  
He2H-bloechl-md.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
H2O-solv.inp
#  
dynamics.inp
#  
O2-ROKS.inp
#  
H+-bloechl.inp
#  
He2H-bloechl-md.inp
#  
He2H-bloechl.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
H+solv1.inp
#  
H2O-solv.inp
#  
dynamics.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
H2O-solv.inp
#  
dynamics.inp
#  
H2O-bloechl-restraint.inp
#  
H2O-bloechl-Spl.inp
#
H2O-ata.inp
#
He2H-.inp
### reset DFTB update
H2O-bloechl-restraint.inp
dynamics.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
H2O-ata.inp
H2O-solv.inp
# Changing output format
2H2O_bsse.inp
3H2O_bsse.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
2H2O_bsse.inp
#  
3H2O_bsse.inp
#  
OH-H2O-bsse.inp
#  
H2O-langevin-1.inp
#  
H2O-langevin-2.inp
#  
H2O-ref-1.inp
#  
H2O-ref-2.inp
#  
H2O-ata.inp
#  
H-ROKS.inp
#  
N-ROKS.inp
#  
O2-ROKS.inp
#  
H2O-solv.inp
#  
H2O-xc_none.inp
#  
dynamics.inp
#  
H2O-langevin-1.inp
#  
H2O-langevin-2.inp
#  
H2O-ata.inp
#  
H2O-solv.inp
#  
H2O-xc_none.inp
#  
dynamics.inp
#  
H2O-langevin-1.inp
#  
H2O-langevin-2.inp
#  
H2O-ata.inp
#  
H2O-solv.inp
#  
H2O-xc_none.inp
#  
dynamics.inp
#  
He2H-bloechl-md.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
H2O-langevin-1.inp
#  
H2O-langevin-2.inp
#  
H2O-ref-1.inp
#  
H2O-ref-2.inp
#  
H2O-ata.inp
#  
H2O-solv.inp
#  
dynamics.inp
# numerics after change in the md_ener structure
dynamics.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
H2O-ata.inp
#  
H-ROKS.inp
#  
H+solv1.inp
#  
H2O-solv.inp
# numerics after the bug fix for the distributed non-orthorombic grids
dynamics.inp
H2O-ata.inp
#  
rsgrid-dist-3.inp
#  
rsgrid-dist-2.inp
rsgrid-dist-1.inp
#
rsgrid-dist-1.inp 
# change in definition for MT cutoff
OH-H2O-bsse.inp
H2O-ref-1.inp
H2O-ref-2.inp
#
He2H-.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
H2O-ata.inp
#  
dynamics.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
dynamics.inp
H2O-solv.inp
#  
dynamics.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
dynamics.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-solv.inp
#  
H2O-ata.inp
#
H2O-1_3.restart
#  
H+.inp
#  
H+.TI.inp
#  
He2H-.inp
#  
H+-bloechl.inp
#  
He2H-bloechl-md.inp
#  
He2H-bloechl.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
3H2O_bsse.inp
#  
H2O-langevin-1.inp
#  
H2O-langevin-2.inp
#  
H2O-ref-1.inp
#  
H2O-ref-2.inp
#  
H2O-ata.inp
#  
N-ROKS.inp
#  
O2-ROKS.inp
#  
H+solv1.inp
#  
H2O-solv.inp
#  
H2O-xc_none.inp
#  
dynamics.inp
#  
dynamics-2.inp
#  
H+.inp
#  
H+.TI.inp
#  
He2H-.inp
#  
H+-bloechl.inp
#  
He2H-bloechl-md.inp
#  
He2H-bloechl.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
3H2O_bsse.inp
#  
H2O-langevin-1.inp
#  
H2O-langevin-2.inp
#  
H2O-ref-1.inp
#  
H2O-ref-2.inp
#  
H2O-ata.inp
#  
H-ROKS.inp
#  
N-ROKS.inp
#  
O2-ROKS.inp
#  
H+solv1.inp
#  
H2O-solv.inp
#  
H2O-xc_none.inp
#  
dynamics.inp
#  
dynamics-2.inp
# CODATA 2006
dynamics-2.inp
dynamics.inp
H2O-ata.inp
H2O-bloechl.inp
H2O-bloechl-restraint.inp
H2O-bloechl-Spl.inp
H2O-langevin-1.inp
H2O-langevin-2.inp
H2O-ref-1.inp
H2O-ref-2.inp
H2O-solv.inp
H2O-xc_none.inp
H+-bloechl.inp
He2H-bloechl.inp
He2H-bloechl-md.inp
He2H-.inp
H+.inp
H-ROKS.inp
H+solv1.inp
H+.TI.inp
N-ROKS.inp
O2-ROKS.inp
rsgrid-dist-1.inp
rsgrid-dist-2.inp
rsgrid-dist-3.inp
#  
H2O-solv.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
3H2O_bsse.inp
#  
OH-H2O-bsse.inp
#  
H2O-langevin-1.inp
#  
H2O-langevin-2.inp
#  
H2O-ref-1.inp
#  
H2O-ref-2.inp
#  
H2O-ata.inp
#  
O2-ROKS.inp
#  
H2O-solv.inp
#  
H2O-xc_none.inp
#  
dynamics.inp
#  
rsgrid-dist-2.inp
#  
rsgrid-dist-3.inp
#  
dynamics-2.inp
# eps0 
H+-bloechl.inp
He2H-bloechl-md.inp
He2H-bloechl.inp
H2O-bloechl.inp
H2O-bloechl-Spl.inp
H+solv1.inp
H2O-solv.inp
# eps0 removed 
He2H-bloechl.inp
H2O-bloechl.inp
H2O-bloechl-Spl.inp
# more numerics for eps0 commit
H2O-solv.inp
H+solv1.inp
# constant rootpi corrected 
He2H-bloechl-md.inp
H2O-ata.inp
dynamics.inp
# more numerics rootpi
H2O-bloechl.inp
H2O-bloechl-restraint.inp
H2O-bloechl-Spl.inp
H2O-solv.inp
# more numerics rootpi -> g95 popt
H+-bloechl.inp
# numerics SQRT(pi) -> rootpi and same for oorootpi
rsgrid-dist-1.inp
# numerics SQRT(pi) -> rootpi and same for oorootpi
H2O-bloechl.inp
H2O-bloechl-Spl.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
H-ROKS.inp
#  
H2O-solv.inp
#  
dynamics.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
H-ROKS.inp
#  
H2O-solv.inp
#  
dynamics.inp
H+solv1.inp
# numerics
H2O-bloechl-restraint.inp
# corrected build of ppnl lists 
rsgrid-dist-1.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
dynamics.inp
# more numerics ppnl
rsgrid-dist-1.inp
# more numerics ppnl
H2O-ata.inp
H2O-solv.inp
# gaussColloc radius change
3H2O_bsse.inp
# gaussColloc radius change
3H2O_bsse.inp
# unified cube_center 
H2O-bloechl.inp
# unified cube_center 
H2O-bloechl-Spl.inp
# unified cube_center 
H2O-bloechl-restraint.inp
# unified cube_center 
rsgrid-dist-1.inp
# unified cube_center 
H2O-solv.inp
# numerics
H2O-ata.inp
# ASPC reset 
H2O-langevin-1.inp
# ASPC reset 
H2O-langevin-2.inp
# ASPC reset 
H2O-ata.inp
# ASPC reset 
H2O-xc_none.inp
# ASPC reset 
rsgrid-dist-2.inp
#NL PP rewrite 
2H2O_bsse.inp 
2H2O_bsse_r.inp 
3H2O_bsse.inp 
dynamics.inp 
H2O-1_3.restart 
H2O-bloechl.inp 
H2O-bloechl-restraint.inp 
H2O-bloechl-Spl.inp 
H2O-ref-1.inp 
H2O-ref-2.inp 
OH-H2O-bsse.inp 
rsgrid-dist-1.inp 
rsgrid-dist-3.inp 
# more numerics after NLPP
H2O-solv.inp
# New initial guess ATOMIC 
H2O-bloechl.inp
# New initial guess ATOMIC 
H2O-bloechl-Spl.inp
# New initial guess ATOMIC 
H2O-bloechl-restraint.inp
# New initial guess ATOMIC 
CN.inp
# New initial guess ATOMIC 
rsgrid-dist-1.inp
# New initial guess ATOMIC 
2H2O_bsse.inp
# New initial guess ATOMIC 
2H2O_bsse_r.inp
# New initial guess ATOMIC 
3H2O_bsse.inp
# New initial guess ATOMIC 
OH-H2O-bsse.inp
# New initial guess ATOMIC 
H2O-langevin-1.inp
# New initial guess ATOMIC 
H2O-langevin-2.inp
# New initial guess ATOMIC 
H2O-ref-1.inp
# New initial guess ATOMIC 
H2O-ref-2.inp
# New initial guess ATOMIC 
H2O-ata.inp
# New initial guess ATOMIC 
O2-ROKS.inp
# New initial guess ATOMIC 
H2O-solv.inp
# New initial guess ATOMIC 
H2O-xc_none.inp
# New initial guess ATOMIC 
dynamics.inp
# New initial guess ATOMIC 
rsgrid-dist-2.inp
# New initial guess ATOMIC 
rsgrid-dist-3.inp
# New initial guess ATOMIC 
dynamics-2.inp
# New initial guess ATOMIC 
ghost_overlap.inp
# New initial guess ATOMIC 
ghost_overlap_vdw.inp
# more resets after change on GUESS
H2O-1_3.restart
H-ROKS.inp
# FFTW changes 
He2H-bloechl-md.inp
# FFTW changes 
He2H-bloechl.inp
# FFTW changes 
H2O-bloechl.inp
# FFTW changes 
H2O-bloechl-Spl.inp
# FFTW changes 
H2O-bloechl-restraint.inp
# FFTW changes 
dynamics.inp
# reset for FFT patch 
He2H-bloechl-md.inp
# reset for FFT patch 
He2H-bloechl.inp
# reset for FFT patch 
H2O-bloechl.inp
# reset for FFT patch 
H2O-bloechl-Spl.inp
# reset for FFT patch 
H2O-bloechl-restraint.inp
# reset for FFT patch 
dynamics.inp
#  
H2O-solv.inp
#  
He2H-bloechl-md.inp
#  
He2H-bloechl.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
dynamics.inp
#  
H2O-solv.inp
# Refactoring of qs_core_hamiltonian 
H2O-bloechl.inp
# Refactoring of qs_core_hamiltonian 
H2O-bloechl-Spl.inp
# Refactoring of qs_core_hamiltonian 
H2O-bloechl-restraint.inp
# Refactoring of qs_core_hamiltonian 
H2O-solv.inp
# Refactoring of qs_core_hamiltonian 
dynamics.inp
H2O-ata.inp
# speedup changes for core_ppl 
H2O-bloechl.inp
# speedup changes for core_ppl 
H2O-bloechl-Spl.inp
# speedup changes for core_ppl 
H2O-bloechl-restraint.inp
# speedup changes for core_ppl 
H2O-solv.inp
# speedup changes for core_ppl 
dynamics.inp
# speedup changes for core_ppl 
H2O-ata.inp
#syevd
H2O-bloechl.inp
H2O-bloechl-Spl.inp
H2O-bloechl-restraint.inp
dynamics.inp
H2O-solv.inp
H2O-ata.inp
# bug fix self-interaction with periodic images
He2H-bloechl-md.inp
# FFTW3 now plans to use SSE by default 
He2H-bloechl-md.inp
# FFTW3 now plans to use SSE by default 
He2H-bloechl.inp
# FFTW3 now plans to use SSE by default 
H2O-bloechl.inp
# FFTW3 now plans to use SSE by default 
H2O-bloechl-Spl.inp
# FFTW3 now plans to use SSE by default 
H2O-bloechl-restraint.inp
# FFTW3 now plans to use SSE by default 
dynamics.inp
#
H2O-bloechl.inp
#
H2O-bloechl-Spl.inp
#
H2O-bloechl-restraint.inp
#
rsgrid-dist-1.inp
#
H2O-ata.inp
#
dynamics.inp
# bug fix DOF for linear molecules
O2-ROKS.inp
#
H2O-ata.inp
#
H2O-ata.inp
#initial guess
rsgrid-dist-1.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-bloechl.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-bloechl-Spl.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-bloechl-restraint.inp
# turned on dbcsr_multiply_fm_fm_t
H2O-ata.inp
# turned on dbcsr_multiply_fm_fm_t
dynamics.inp
# more to reset
H2O-solv.inp
# nag dbg numerics
H2O-bloechl.inp
H2O-bloechl-restraint.inp

# fm to dbcsr
H+-bloechl.inp
# fm to dbcsr
He2H-bloechl-md.inp
# fm to dbcsr
He2H-bloechl.inp
# fm to dbcsr
H2O-bloechl.inp
# fm to dbcsr
H2O-bloechl-Spl.inp
# fm to dbcsr
H2O-bloechl-restraint.inp
# fm to dbcsr
H2O-ata.inp
# fm to dbcsr
H+solv1.inp
# fm to dbcsr
dynamics.inp
# format change 
CN.inp
# atomic code: unrestricted calculations 
H2O-bloechl.inp
# atomic code: unrestricted calculations 
H2O-bloechl-Spl.inp
# atomic code: unrestricted calculations 
H2O-bloechl-restraint.inp
# atomic code: unrestricted calculations 
H2O-solv.inp
# atomic code: unrestricted calculations 
dynamics.inp
H2O-ata.inp
#  
OH-H2O-bsse.inp
#  
rsgrid-dist-3.inp
#
ghost_overlap_vdw.inp
# Update of atomic weights 
He2H-bloechl-md.inp
H2O-bloechl.inp
H2O-bloechl-Spl.inp
H2O-bloechl-restraint.inp
H2O-langevin-1.inp
H2O-langevin-2.inp
H2O-ref-1.inp
H2O-ref-2.inp
H2O-ata.inp
H2O-solv.inp
rsgrid-dist-2.inp
# Rewrite of Lowdin
CN-lowdin.inp
# bug fix ref cell 
H2O-ref-1.inp
# bug fix ref cell 
H2O-ref-2.inp
# Numerics due to DBCSR images. 
H2O-ata.inp
# New definition of vdW radius
ghost_overlap_vdw.inp
# Numerics differences due to different distribution 
H2O-bloechl.inp
# Numerics differences due to different distribution 
H2O-bloechl-restraint.inp
# Numerics differences due to different distribution 
H2O-ata.inp
# Numerics differences due to different distribution 
H2O-solv.inp
# Numerics differences due to different distribution 
dynamics.inp
#  
H2O-bloechl-Spl.inp
# Numerics introduced by major QS refactoring 
H2O-bloechl.inp
# Numerics introduced by major QS refactoring 
H2O-bloechl-Spl.inp
# Numerics introduced by major QS refactoring 
dynamics.inp
# reset after merge of qs refactoring branch merge 
H2O-bloechl-restraint.inp
# reset after merge of qs refactoring branch merge 
H2O-ata.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
H2O-ata.inp
#  
dynamics.inp
H2O-bloechl.inp
# Numerics due to new local multiplication. 
H2O-ata.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
#
H+-bloechl.inp
He2H-bloechl-md.inp
He2H-bloechl.inp
H2O-bloechl-Spl.inp
H2O-bloechl-restraint.inp
H+solv1.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
# extended GTH pseudopotentials 
H2O-bloechl-restraint.inp
# extended GTH pseudopotentials 
H2O-ata.inp
# extended GTH pseudopotentials 
dynamics.inp
#  
H2O-bloechl.inp
#  
H2O-bloechl-Spl.inp
#  
H2O-bloechl-restraint.inp
#  
rsgrid-dist-1.inp
#  
H2O-langevin-1.inp
#  
H2O-langevin-2.inp
#  
H2O-ref-1.inp
#  
H2O-ref-2.inp
#  
H2O-ata.inp
#  
H-ROKS.inp
#  
N-ROKS.inp
#  
H2O-solv.inp
#  
H2O-xc_none.inp
#  
dynamics.inp
#  
rsgrid-dist-2.inp
#  
rsgrid-dist-3.inp
#  
dynamics-2.inp
#  
ghost_overlap.inp
#  
ghost_overlap_vdw.inp
#  
H2O-UKS-GPW-relax_multip.inp
# Allow the specification of the threshold value for RELAX_MULTIP
H2O-UKS-GPW-relax_multip.inp
O2-UKS-GPW-relax_multip.inp
O2-UKS-OTdiag-relax_multip.inp
# improved BFGS and CELL_OPT, new defaults
H2O-xc_none.inp
# improved BFGS and CELL_OPT, new defaults
H2O-UKS-GPW-relax_multip.inp
# stabilize BFGS with model Hessian 
H2O-xc_none.inp
# stabilize BFGS with model Hessian 
H2O-UKS-GPW-relax_multip.inp
# reset numerics
H+-bloechl.inp
H+solv1.inp
H2O-bloechl-restraint.inp
H2O-bloechl.inp
H2O-xc_none.inp
He2H-bloechl-md.inp
He2H-bloechl.inp
dynamics.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-xc_none.inp
# BFGS fix atoms parallel bug fix + tiny improvement 
H2O-UKS-GPW-relax_multip.inp
#  
H2O-ata.inp
#  
dynamics.inp
# numerics
He2H-.inp
# Merge of POTENTIAL files
rsgrid-dist-1.inp
#  
H2O-solv.inp
