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

# Be molecule (ground state)

# SYSTEM
neu               : 2              #*! 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)
psi_s             : geminal        #*! Type of [anti]symmetrizing wfn (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_method        : 1
vmc_equil_nstep   : 5000           #*! Number of equilibration steps (Integer)
vmc_nstep         : 1000000        #*! Number of steps (Integer)
vmc_nblock        : 1              #*! Number of checkpoints (Integer)
vmc_nconfig_write : 1000000        #*! 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_geminal       : T              #*! Optimize geminal parameters (Boolean)
%block opt_plan                    #*! Multi-cycle optimization plan (Block)
1 method=varmin fix_cutoffs=T geminal=F
2
3
4
%endblock opt_plan
