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

# B molecule (ground state)

# SYSTEM
neu               : 3              #*! 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)

# VMC
vmc_equil_nstep   : 5000           #*! Number of equilibration steps (Integer)
vmc_nstep         : 1000000        #*! Number of steps (Integer)
vmc_nblock        : 10             #*! Number of checkpoints (Integer)
vmc_nconfig_write : 100000         #*! Number of configs to write (Integer)
vmc_decorr_period : 0              #*! VMC decorrelation period (0 - auto)

# OPTIMIZATION
opt_method        : emin           #*! Opt method (varmin/madmin/emin/...)
opt_jastrow       : T              #*! Optimize Jastrow factor (Boolean)
opt_detcoeff      : T              #*! Optimize determinant coeffs (Boolean)
opt_backflow      : F              #*! Optimize backflow parameters (Boolean)
%block opt_plan                    #*! Multi-cycle optimization plan (Block)
1 method=varmin backflow=F det_coeff=F fix_cutoffs=T
2
3
4
5
6
7
8
9
%endblock opt_plan

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