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

# All-electron neon atom (numerical orbitals)

# SYSTEM
neu               : 5              #*! # of up electrons (Integer)
ned               : 5              #*! # of down electrons (Integer)
atom_basis_type   : numerical      #*! Basis set type (Text)
periodic          : F              #*! Periodic boundary conditions (Boolean)

# RUN
runtype           : vmc_opt        #*! Type of calculation (Text)
newrun            : T              #*! New or continue old (Integer)
testrun           : F              #*! Test run flag (Boolean)
block_time        : 0.0 s          #*! VMC/DMC block time (Physical)

# VMC
vmc_equil_nstep   : 2000           #*! Number of equilibration steps (Integer)
vmc_nstep         : 100            #*! Number of steps (Integer)
vmc_nblock        : 1              #*! Number of checkpoints (Integer)
vmc_nconfig_write : 100            #*! Number of configs to write (Integer)
dtvmc             : 0.08           #*! VMC time step (Real)
vmc_decorr_period : 5              #*! Decorrelation loop length (Integer)
vmc_ave_period    : 1              #*! vmc.hist reduction factor (Integer)
opt_dtvmc         : 1              #*! Optimize VMC timestep (Integer)
vmc_method        : 3              #*! VMC method (Integer)

# DMC
dmc_equil_nstep   : 25             #*! Number of steps (Integer)
dmc_equil_nblock  : 5              #*! Number of checkpoints (Integer)
dmc_stats_nstep   : 25             #*! Number of steps (Integer)
dmc_stats_nblock  : 5              #*! Number of checkpoints (Integer)
dmc_target_weight : 10             #*! Total target weight in DMC (Real)
dtdmc             : 0.002          #*! DMC time step (Real)
tpdmc             : 100            #*! DMC number of timesteps Pi-w (Integer)
growth_estimator  : T              #*! DMC growth estimator (Boolean)

# RMC

# OPTIMIZATION
opt_method        : varmin         #*! Opt method (varmin/varmin_linjas/emin..)
opt_jastrow       : F              #*! Optimize Jastrow (Boolean)
opt_orbitals      : F              #*! Optimize Rex param (Boolean)
opt_maxiter       : 2              #*! Max number of iterations (Integer)
opt_backflow      : T              #*! Optimize backflow parameters (Boolean)
opt_cycles        : 1              #*! Number of varmin cycles (Integer)

# GENERAL PARAMETERS
use_jastrow       : T              #*! Use a Jastrow function (Boolean)
backflow          : T              #*! Use backflow corrections (Boolean)
use_orbmods       : T              #*! AO modification functions (Boolean)
bf_sparse         : T              #*! Woodbury formula det update (Boolean)
orbbuf            : T              #*! Orbital buffering (Boolean)
jasbuf            : T              #*! Jastrow buffering (Boolean)
checkwfn          : T              #*! Wavefunction deriv check (Boolean)
checkpoint        : 1              #*! Checkpoint level (Integer)
random_seed       : standard       #*! Random seed (Text)

# EXPECTATION VALUES

# BLOCK INPUT
