#
# resetting due to bug in the bloechl scheme
H+-bloechl.inp
He2H-bloechl-md.inp
He2H-bloechl.inp
H2O-bloechl.inp
H2O-bloechl-Spl.inp
#reset for FFT numerics
H2O-bloechl.inp
H2O-bloechl-Spl.inp
rsgrid-dist-1.inp
#reset after using list-directed IO
H2O-langevin-2.inp
#changing syevx -> syevd in cp_fm_power
Ar-2.inp
#reset ddapc restraint
H2O-bloechl-restraint.inp
#reset due to forces
H2O-bloechl-restraint.inp
#reset moving wfi_update in qs_scf
H2O-MD-harris.inp
H2O-2.inp
H2O-3.inp
H2O-4.inp
H2O-meta.inp
H2O-meta_res2.inp
H2O-meta_res3.inp
H2O-5.inp
H2-geo-1.inp
H2-geo-3.inp
H2-geo-4.inp
H2O-langevin-1.inp
H2O-langevin-2.inp
H2O-ata.inp
H2-geo-2.inp
# Gaussian distribution for Langevin
H2O-langevin-1.inp
H2O-langevin-2.inp
# bug fix for restart
H2O-langevin-2.inp
# removal of the NR random number generator (ran2,gasdev)
H2O-MD-harris.inp
H2O-MD-harris.frozen.inp
H2O-2.inp
H2O-3.inp
H2O-4.inp
H2O-meta.inp
H2O-meta_res0.inp
H2O-meta_res1.inp
H2O-meta_res2.inp
H2O-meta_res3.inp
H2O-5.inp
H2O-6.inp
H2O-debug-2.inp
H2O-debug-3.inp
He2H-bloechl-md.inp
H2O-langevin-1.inp
H2O-langevin-2.inp
H2O-ref-1.inp
H2O-ref-2.inp
H2O-ata.inp
H2O-bloechl.inp
H2O-bloechl-Spl.inp
H2O-bloechl-restraint.inp
#  
Ar.inp
#  
H2O-harris.inp
#  
SiO2-Harris-CC.inp
#  
SiO2_aux_basis_set.inp
#  
H2O-Harris-Debug-SCF.inp
#  
Ar-2.inp
#  
Ar-3.inp
#  
H2O-tddfpt-saop.inp
#  
Ar-4.inp
#  
Ar-5.inp
#  
pyridine.inp
#  
Ar-6.inp
#  
Ar-7.inp
#  
Ar-8.inp
#  
Ar-9.inp
#  
Ar-10.inp
#  
Ar-11.inp
#  
K2.inp
#  
H2.inp
# is_fixed cleaned from particle_type
H2O-geoopt.inp
#  
Ar.inp
#  
NO2_lsd.inp
#  
H2O-harris.inp
#  
H2O-MD-harris.inp
#  
H2O-Harris-Debug-SCF.inp
#  
H2O-Harris-Debug-NoSCF.inp
#  
Ar-2.inp
#  
Ar-3.inp
#  
H2O-tddfpt-saop.inp
#  
Ar-4.inp
#  
Ar-5.inp
#  
pyridine.inp
#  
Ar-6.inp
#  
Ar-7.inp
#  
Ar-8.inp
#  
Ar-9.inp
#  
Ar-10.inp
#  
Ar-11.inp
#  
K2.inp
#  
H2O-geoopt.inp
#  
H2O-fixed.inp
#  
H2O-Harris-Debug-SCF.inp
#  
H2O-Harris-Debug-NoSCF.inp
#  
H2O-Harris-Debug-SCF.inp
#  
K2.inp
#  
Ar.inp
#  
NO2_lsd.inp
#  
H2O-harris.inp
#  
H2O-MD-harris.inp
#  
H2O-Harris-Debug-SCF.inp
#  
H2O-Harris-Debug-NoSCF.inp
#  
Ar-2.inp
#  
Ar-3.inp
#  
H2O-tddfpt-saop.inp
#  
Ar-4.inp
#  
Ar-5.inp
#  
pyridine.inp
#  
Ar-6.inp
#  
Ar-7.inp
#  
Ar-8.inp
#  
Ar-9.inp
#  
Ar-10.inp
#  
Ar-11.inp
#  
K2.inp
#  
H2.inp
#  
H2O-geoopt.inp
#  
H2O-fixed.inp
#  
H2O-MD-harris.inp
#  
H2O-MD-harris.inp
#  
H2O-MD-harris.inp
#  
H2O-Harris-Debug-SCF.inp
#  
pyridine.inp
#  
K2.inp
#
h2o_dip_berry.inp  
h2o_dip_iso.inp
#  
K2.inp
#  
K2.inp
#  
Ar.inp
#  
NO2_lsd.inp
#  
H2O-harris.inp
#  
H2O-MD-harris.inp
#  
H2O-Harris-Debug-SCF.inp
#  
Ar-2.inp
#  
Ar-3.inp
#  
H2O-tddfpt-saop.inp
#  
Ar-4.inp
#  
Ar-5.inp
#  
pyridine.inp
#  
Ar-6.inp
#  
Ar-7.inp
#  
Ar-8.inp
#  
Ar-9.inp
#  
Ar-10.inp
#  
Ar-11.inp
#  
K2.inp
#  
H2.inp
#  
H2O-geoopt.inp
#  
H2O-fixed.inp
#  
Ar.inp
#  
NO2_lsd.inp
#  
H2O-harris.inp
#  
H2O-MD-harris.inp
#  
H2O-Harris-Debug-SCF.inp
#  
Ar-2.inp
#  
Ar-3.inp
#  
H2O-tddfpt-saop.inp
#  
Ar-4.inp
#  
Ar-5.inp
#  
pyridine.inp
#  
Ar-6.inp
#  
Ar-7.inp
#  
Ar-8.inp
#  
Ar-9.inp
#  
Ar-10.inp
#  
Ar-11.inp
#  
K2.inp
#  
H2.inp
#  
H2O-geoopt.inp
#  
H2O-fixed.inp
# CODATA 2006
Ar-10.inp
Ar-11.inp
Ar-2.inp
Ar-3.inp
Ar-4.inp
Ar-5.inp
Ar-6.inp
Ar-7.inp
Ar-8.inp
Ar-9.inp
Ar.inp
H2.inp
H2O-fixed.inp
H2O-geoopt.inp
H2O-Harris-Debug-NoSCF.inp
H2O-Harris-Debug-SCF.inp
H2O-harris.inp
H2O-MD-harris.inp
H2O-tddfpt-saop.inp
K2.inp
NO2_lsd.inp
pyridine.inp
#  
Ar.inp
#  
NO2_lsd.inp
#  
H2O-harris.inp
#  
H2O-MD-harris.inp
#  
H2O-Harris-Debug-SCF.inp
#  
H2O-Harris-Debug-NoSCF.inp
#  
Ar-2.inp
#  
H2O-tddfpt-saop.inp
#  
Ar-4.inp
#  
Ar-5.inp
#  
pyridine.inp
#  
Ar-12.inp
#  
Ar-9.inp
#  
K2.inp
#  
H2.inp
#  
H2O-geoopt.inp
#  
H2O-fixed.inp
# more numerics: NAG
K2.inp
# new test
vdW_PP_GRIMME.inp
# create a new reference (with the correct IO)
vdW_PP_GRIMME.inp
# corrected build of ppnl lists 
NO2_lsd.inp
# unified cube_center 
Ar-4.inp
# unified cube_center 
Ar-5.inp
# unified cube_center 
K2.inp
# numerics
pyridine.inp
# ASPC reset 
H2O-MD-harris.inp
#NL PP rewrite 
Ar-10.inp 
Ar-11.inp 
Ar-12.inp 
Ar-6.inp 
Ar-7.inp 
Ar-8.inp 
Ar-9.inp 
H2O-Harris-Debug-NoSCF.inp 
H2O-Harris-Debug-SCF.inp 
H2O-MD-harris.inp 
H2O-tddfpt-saop.inp 
K2.inp 
NO2_lsd.inp 
pyridine.inp 
# New initial guess ATOMIC 
H2O-harris.inp
# New initial guess ATOMIC 
H2O-MD-harris.inp
# New initial guess ATOMIC 
H2O-Harris-Debug-SCF.inp
# New initial guess ATOMIC 
H2O-Harris-Debug-NoSCF.inp
# New initial guess ATOMIC 
H2O-tddfpt-saop.inp
# New initial guess ATOMIC 
pyridine.inp
# New initial guess ATOMIC 
Ar-12.inp
# New initial guess ATOMIC 
Ar-6.inp
# New initial guess ATOMIC 
Ar-7.inp
# New initial guess ATOMIC 
Ar-8.inp
# New initial guess ATOMIC 
Ar-9.inp
# New initial guess ATOMIC 
Ar-10.inp
# New initial guess ATOMIC 
Ar-11.inp
# New initial guess ATOMIC 
K2.inp
# New initial guess ATOMIC 
H2.inp
# New initial guess ATOMIC 
H2O-geoopt.inp
# New initial guess ATOMIC 
H2O-fixed.inp
# New initial guess ATOMIC 
h2o_dip_berry.inp
# New initial guess ATOMIC 
h2o_dip_iso.inp
# bug fix self-interaction with periodic images
Ar-13.inp
#
H2O-harris.inp
#
H2O-MD-harris.inp
#initial guess
K2.inp
#  
h2o_dip_berry.inp
#  
h2o_dip_iso.inp
#
vdW_PP_GRIMME_p1.inp 
vdW_PP_GRIMME_p2.inp
Ar-13.inp
# Update of atomic weights 
H2O-MD-harris.inp
# New definition of vdW radius
vdW_PP_GRIMME_p1.inp 
vdW_PP_GRIMME_p2.inp
Ar-13.inp
#  
NO2_lsd.inp
#  
H2O-harris.inp
#  
H2O-MD-harris.inp
#  
H2O-Harris-Debug-NoSCF.inp
#  
H2O-tddfpt-saop.inp
#  
pyridine.inp
#  
Ar-6.inp
#  
Ar-7.inp
#  
Ar-8.inp
#  
Ar-9.inp
#  
Ar-10.inp
#  
Ar-11.inp
#  
K2.inp
#  
H2O-geoopt.inp
#  
H2O-fixed.inp
#  
h2o_dip_berry.inp
#  
h2o_dip_iso.inp
#  
core_pp_1.inp
#  
core_pp_2.inp
#  
H2O-none.inp
#  
h4.t1.inp
#  
h4.t2.inp
#  
h4.t3.inp
#  
h4.t4.inp
#  
h4.t5.inp
#  
h2.t1.inp
#  
h2.t2.inp
#
h4.t4.inp
h2o_dip_berry.inp
h2o_dip_iso.inp
# improved BFGS and CELL_OPT, new defaults
H2O-harris.inp
# improved BFGS and CELL_OPT, new defaults
H2O-geoopt.inp
# improved BFGS and CELL_OPT, new defaults
H2O-fixed.inp
# improved BFGS and CELL_OPT, new defaults
h2.t1.inp
# improved BFGS and CELL_OPT, new defaults
h2.t2.inp
