#
# add files to be reset here
#
# Reset due to numerics in GAPW terms
H2O-hfx-1.inp
H2O-hfx-2.inp
H2O-hfx-3.inp
H2-hfx-md.inp
#Reset due to improved screening
H2O-hfx-1.inp
H2O-hfx-2.inp
H2O-hfx-3.inp
CH-hfx-md.inp
#Reset due to improved screening
H2O-hfx-1.inp
H2O-hfx-2.inp
H2O-hfx-3.inp
CH-hfx-md.inp
#  
H2O-hfx-3.inp
#  
CH-hfx-md.inp
# new screening
H2O-hfx-1.inp          
H2O-hfx-2.inp          
H2O-hfx-3.inp          
CH-hfx-md.inp          
H2O-hfx-dist.inp       
# forces screening
CH-hfx-md.inp
#reset due to screening
H2O-hfx-1.inp
H2O-hfx-2.inp
H2O-hfx-3.inp
H2O-hfx-dist.inp
CH-hfx-md.inp
CH-hfx-md-2.inp
#reset due to new pbc implementation
CH-hfx-pbc-md.inp
#reset due to new screening
CH-hfx-pbc-md.inp
#  
H2O-hfx-1.inp
#  
H2O-hfx-2.inp
#  
H2O-hfx-3.inp
#  
CH-hfx-md.inp
#  
H2O-hfx-dist.inp
#  
CH-hfx-md-2.inp
#  
CH-hfx-pbc-md.inp
#  
CH-hfx-md.inp
#  
CH-hfx-md-2.inp
#  
CH-hfx-pbc-md.inp
#  
CH-hfx-md.inp
#  
CH-hfx-md-2.inp
#  
CH-hfx-pbc-md.inp
#  
CH-hfx-md.inp
#  
CH-hfx-md-2.inp
#  
CH-hfx-pbc-md.inp
#
CH-hfx-pbc-md.inp
#reset due to compression
CH-hfx-md-2.inp
CH-hfx-md.inp
CH-hfx-pbc-md.inp
H2O-hfx-1.inp
H2O-hfx-2.inp
H2O-hfx-3.inp
#
CH-hfx-pbc-md.inp
#  
CH-hfx-pbc-md.inp
# numerics after cleaning md and md_util
CH-hfx-pbc-md.inp
# numerics
CH-hfx-pbc-md.inp
# change in definition for MT cutoff
H2O_pw.inp
#  
CH-hfx-pbc-md.inp
#  
CH-hfx-pbc-md.inp
CH-hfx-md-2.inp
#  
H2O-hfx-1.inp
#  
H2O-hfx-2.inp
#  
H2O-hfx-3.inp
#  
CH-hfx-md.inp
#  
CH-hfx-md-2.inp
#  
CH-hfx-pbc-md.inp
#  
H2O-hfx-1.inp
#  
H2O-hfx-2.inp
#  
H2O-hfx-3.inp
#  
CH-hfx-md.inp
#  
CH-hfx-md-2.inp
#  
CH-hfx-pbc-md.inp
# CODATA 2006
CH-hfx-md-2.inp
CH-hfx-md.inp
CH-hfx-pbc-md.inp
H2O-hfx-1.inp
H2O-hfx-2.inp
H2O-hfx-3.inp
H2O_pw.inp
# change regtest-type
CH-hfx-md-2.inp
CH-hfx-md.inp
CH-hfx-pbc-md.inp
# change regtest-type
CH-hfx-md-2.inp
CH-hfx-md.inp
CH-hfx-pbc-md.inp
#  
H2O_pw.inp
# constant rootpi corrected 
H2O-hfx-1.inp
H2O-hfx-2.inp
H2O-hfx-3.inp
CH-hfx-md.inp
CH-hfx-md-2.inp
CH-hfx-pbc-md.inp
4H2O-disk.inp
4H2O-mix-disk-ram.inp
4H2O-mix-disk-ram-on-the-fly.inp
#  
CH-hfx-pbc-md.inp
#  
CH-hfx-pbc-md.inp
# more numerics ppnl
CH-hfx-pbc-md.inp
# new periodic module
4H2O-disk.inp
4H2O-mix-disk-ram.inp
4H2O-mix-disk-ram-on-the-fly.inp
CH-hfx-md.inp
CH-hfx-md-2.inp
# ASPC reset 
CH-hfx-md.inp
# ASPC reset 
CH-hfx-md-2.inp
# New initial guess ATOMIC 
H2O-hfx-1.inp
# New initial guess ATOMIC 
H2O-hfx-2.inp
# New initial guess ATOMIC 
H2O-hfx-3.inp
# New initial guess ATOMIC 
CH-hfx-md.inp
# New initial guess ATOMIC 
CH-hfx-md-2.inp
# New initial guess ATOMIC 
4H2O-disk.inp
# New initial guess ATOMIC 
4H2O-mix-disk-ram.inp
# New initial guess ATOMIC 
4H2O-mix-disk-ram-on-the-fly.inp
# new screening
CH-hfx-md.inp
4H2O-disk.inp
4H2O-mix-disk-ram.inp
4H2O-mix-disk-ram-on-the-fly.inp
# GAPW code rewrite 
CH-hfx-md.inp
# GAPW code rewrite 
CH-hfx-md-2.inp
# GAPW code rewrite 
4H2O-disk.inp
# GAPW code rewrite 
4H2O-mix-disk-ram.inp
# GAPW code rewrite 
4H2O-mix-disk-ram-on-the-fly.inp
#
CH-hfx-md.inp
CH-hfx-md-2.inp
4H2O-disk.inp
4H2O-mix-disk-ram.inp
4H2O-mix-disk-ram-on-the-fly.inp
# Refactoring of qs_core_hamiltonian 
CH-hfx-md.inp
# new core_ae
CH-hfx-md.inp
CH-hfx-md-2.inp
# numerics due to better hfx powell fits 
CH-hfx-md-2.inp
# numerics due to better hfx powell fits 
4H2O-disk.inp
# numerics due to better hfx powell fits 
4H2O-mix-disk-ram.inp
# numerics due to better hfx powell fits 
4H2O-mix-disk-ram-on-the-fly.inp
# numerics
CH-hfx-md-2.inp
CH-hfx-md.inp
# 
CH-hfx-md-2.inp
CH-hfx-md.inp
# more numerics
CH-hfx-md-2.inp
CH-hfx-md.inp
# redefinition of input 
H2O-geminal-1.inp
# new HFX code
CH-hfx-md.inp
CH-hfx-md-2.inp
4H2O-disk.inp
4H2O-mix-disk-ram.inp
4H2O-mix-disk-ram-on-the-fly.inp
# numerics
He-ri.inp
# new screening forces
CH-hfx-md.inp
CH-hfx-md-2.inp
# new screening thresholds
H2O-hfx-emd.inp
H2O-hfx-emd-restart.inp
# bug fix screening forces
CH-hfx-md.inp
CH-hfx-md-2.inp
H2O-hfx-emd.inp
H2O-hfx-emd-restart.inp
# 
CH-hfx-md-2.inp
CH-hfx-md.inp
#  
H2O_pw.inp
#  
H2O-hfx-emd-restart.inp
H2O-hfx-emd.inp
#
4H2O-disk.inp
#
4H2O-mix-disk-ram.inp
#
4H2O-mix-disk-ram-on-the-fly.inp
#
H2O-hfx-emd-restart.inp
#
CH-hfx-md.inp
#
CH-hfx-md-2.inp
# bug fix DOF for linear molecules
CH-hfx-md-2.inp
CH-hfx-md.inp
#
H2O-hfx-3.inp
#
H2O-hfx-emd-restart.inp
#
4H2O-disk.inp
4H2O-mix-disk-ram.inp
4H2O-mix-disk-ram-on-the-fly.inp
# bug fix dof for linear mol/single atoms
CH-hfx-md-2.inp
CH-hfx-md.inp
#
H2O-hfx-3.inp
#
4H2O-disk.inp
#
4H2O-mix-disk-ram.inp
#
4H2O-mix-disk-ram-on-the-fly.inp
# more to reset
H2O-hfx-emd-restart.inp
# atomic code: unrestricted calculations 
CH-hfx-md.inp
# atomic code: unrestricted calculations 
CH-hfx-md-2.inp
# atomic code: unrestricted calculations 
4H2O-disk.inp
# atomic code: unrestricted calculations 
4H2O-mix-disk-ram.inp
# atomic code: unrestricted calculations 
4H2O-mix-disk-ram-on-the-fly.inp
# atomic code: unrestricted calculations 
H2O-hfx-emd-restart.inp
# numerics
H2O-hfx-3.inp
#  
H2O-hfx-3.inp
#  
H2O_pw.inp
#  
4H2O-disk.inp
#  
4H2O-mix-disk-ram.inp
#  
4H2O-mix-disk-ram-on-the-fly.inp
#  
H2O-hfx-emd-restart.inp
# Update of atomic weights 
CH-hfx-md.inp
CH-hfx-md-2.inp
H2O-hfx-emd.inp
H2O-hfx-emd-restart.inp
# Numerics due to DBCSR images. 
4H2O-disk.inp
# Numerics due to DBCSR images. 
4H2O-mix-disk-ram.inp
# Numerics due to DBCSR images. 
4H2O-mix-disk-ram-on-the-fly.inp
# Numerics differences due to different distribution 
4H2O-disk.inp
# Numerics differences due to different distribution 
4H2O-mix-disk-ram.inp
# Numerics differences due to different distribution 
4H2O-mix-disk-ram-on-the-fly.inp
# Numerics introduced by major QS refactoring 
4H2O-disk.inp
# Numerics introduced by major QS refactoring 
4H2O-mix-disk-ram.inp
# Numerics introduced by major QS refactoring 
4H2O-mix-disk-ram-on-the-fly.inp
#  
H2O-hfx-3.inp
#  
H2O_pw.inp
#  
H2O-geminal-1.inp
#  
H2O-hfx-emd.inp
#  
H2O-hfx-emd-restart.inp
#  
4H2O-disk.inp
#  
4H2O-mix-disk-ram.inp
#  
4H2O-mix-disk-ram-on-the-fly.inp
# refactoring minor changes in numerics
H2O-hfx-emd.inp
H2O-hfx-emd-restart.inp
# correct RTP for hfx
H2O-hfx-emd.inp
H2O-hfx-emd-restart.inp
# fotgot to add density update
H2O-hfx-emd.inp
H2O-hfx-emd-restart.inp
# switching to sparse linear algebra
H2O-hfx-emd.inp
H2O-hfx-emd-restart.inp
#wrong test type
H2O-hfx-ls-rtp.inp
H2O-hfx-ls-rtp-bch.inp
#change in numerics due to performance optimisation
H2O-hfx-ls-emd.inp 
#sparsity of rho in emd section no longer fixed
H2O-hfx-emd.inp
H2O-hfx-emd-restart.inp
#initial density matrix no longer fixed to sparsity of S
H2O-hfx-ls-emd.inp
H2O-hfx-ls-rtp.inp
H2O-hfx-ls-rtp-bch.inp
H2O-hfx-ls-emd-bch.inp
# new force routines(numerics)
H2O-hfx-emd.inp
H2O-hfx-emd-restart.inp
# numerics
H2O-hfx-ls-emd-bch.inp
H2O-hfx-ls-rtp-bch.inp
# changed MCWEENY_MAX_ITER default parameter
H2O-hfx-ls-emd.inp
H2O-hfx-ls-rtp.inp
H2O-hfx-ls-rtp-bch.inp
H2O-hfx-ls-emd-bch.inp
#do not accumulate shift in outer scf preconditioner
H2O-hfx-emd.inp
#do not accumulate shift in outer scf preconditioner
H2O-hfx-emd-restart.inp
#making ls-rtp giving back the imaginary part of P to qs_env
H2O-hfx-ls-emd.inp
H2O-hfx-ls-emd-bch.inp
H2O-hfx-ls-rtp.inp
H2O-hfx-ls-rtp-bch.inp
#fix sign in arnoldi
H2O-hfx-emd.inp 
H2O-hfx-emd-restart.inp
