vmc_dmc.tmpl

#-------------------#
# CASINO input file #
#-------------------#

# {molecule} molecule (ground state)

# SYSTEM
neu               : {neu:<3}            #*! Number of up electrons (Integer)
ned               : {ned:<3}            #*! Number of down electrons (Integer)
relativistic      : F              #*! Relativistic correction
periodic          : F              #*! Periodic boundary conditions (Boolean)
atom_basis_type   : {basis_type}    #*! Basis set type (text)

# RUN
runtype           : vmc_dmc        #*! Type of calculation (Text)
newrun            : T              #*! New run or continue old (Boolean)
testrun           : F              #*! Test run flag (Boolean)
allow_nochi_atoms : T              #*! Permit atoms no chi (etc) terms (Boolean)

# VMC
vmc_equil_nstep   : 5000           #*! Number of equilibration steps (Integer)
vmc_nstep         : {nconfig:<4}           #*! Number of steps (Integer)
vmc_nblock        : 1              #*! Number of checkpoints (Integer)
vmc_nconfig_write : {nconfig:<4}           #*! Number of configs to write (Integer)
vmc_decorr_period : 0              #*! VMC decorrelation period (0 - auto)

# DMC
dmc_equil_nstep   : 10000          #*! Number of steps (Integer)
dmc_equil_nblock  : 1              #*! Number of checkpoints (Integer)
dmc_stats_nstep   : {nstep:<8}       #*! Number of steps (Integer)
dmc_stats_nblock  : {nblock:<4}           #*! Number of checkpoints (Integer)
dmc_target_weight : {nconfig}.0         #*! Total target weight in DMC (Real)
dtdmc             : {dtdmc:6.6f}       #*! DMC time step (Real)
use_tmove         : {tmove}              #*! Casula nl pp for DMC (Boolean)
popstats          : T              #*! Collect population statistics (Boolean)

# GENERAL PARAMETERS
use_gjastrow      : T              #*! Use a Jastrow function (Boolean)
backflow          : {backflow}              #*! Use backflow corrections (Boolean)