vmc_opt_orbitals.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)
periodic          : F              #*! Periodic boundary conditions (Boolean)
atom_basis_type   : {basis_type}    #*! Basis set type (text)

# RUN
runtype           : vmc_opt        #*! Type of calculation (Text)
newrun            : T              #*! New run or continue old (Boolean)
testrun           : F              #*! Test run flag (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)

# OPTIMIZATION
opt_method        : {method}           #*! Opt method (varmin/madmin/emin/...)
opt_cycles        : {cycles}              #*! Number of optimization cycles (Integer)
opt_jastrow       : T              #*! Optimize Jastrow factor (Boolean)
opt_orbitals      : T              #*! Optimize orbital parameters (Boolean)

# GENERAL PARAMETERS
use_gjastrow      : T              #*! Use a Jastrow function (Boolean)
use_orbmods       : T              #*! Single particle orbital modifications (Boolean)