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

# O molecule (ground state)

# SYSTEM
neu               : 4              #*! Number of up electrons (Integer)
ned               : 2              #*! Number of down electrons (Integer)
periodic          : F              #*! Periodic boundary conditions (Boolean)
atom_basis_type   : gaussian       #*! 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)
random_seed       : standard       #*! Random seed (Text)

# VMC
vmc_method        : 3
vmc_equil_nstep   : 5000           #*! Number of equilibration steps (Integer)
vmc_nstep         : 2000           #*! Number of steps (Integer)
vmc_nblock        : 1              #*! Number of checkpoints (Integer)
vmc_nconfig_write : 2000           #*! Number of configs to write (Integer)
vmc_decorr_period : 10             #*! VMC decorrelation period (0 - auto)
writeout_vmc_hist : F              #*! Write vmc.hist file in VMC (Boolean)

# OPTIMIZATION
opt_method        : emin           #*! Opt method (varmin/madmin/emin/...)
opt_jastrow       : T              #*! Optimize Jastrow factor (Boolean)
opt_backflow      : T              #*! Optimize backflow parameters (Boolean)
opt_fixnl         : T              #*! Fix nonlocal energies in optimization
%block opt_plan                    #*! Multi-cycle optimization plan (Block)
1 method=varmin fix_cutoffs=T
2
%endblock opt_plan

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