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

# O2 3x3x3 (CASTEP plane-wave basis)

# SYSTEM
neu               : 56            #*! Number of up electrons (Integer)
ned               : 56            #*! Number of down electrons (Integer)
periodic          : T             #*! Periodic boundary conditions (Boolean)
atom_basis_type   : blip          #*! Basis set type (Text)
%block npcell
2 2 1
%endblock npcell
psi_s             : slater         #*! Type of [anti]symmetrizing wfn (Text)
complex_wf        : F              #*! Wave function real or complex (Boolean)

# 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   : 1000           #*! Number of equilibration steps (Integer)
vmc_nstep         : 32000         #*! Number of steps (Integer)
opt_dtvmc         : 1              #*! Optimize VMC timestep (Integer)
vmc_nblock        : 1000              #*! Number of checkpoints (Integer)
vmc_nconfig_write : 100         #*! Number of configs to write (Integer)
vmc_decorr_period : 15

# DMC
dmc_equil_nstep   : 2000           #*! Number of steps (Integer)
dmc_equil_nblock  : 1              #*! Number of checkpoints (Integer)
dmc_stats_nstep   : 10000          #*! Number of steps (Integer)
dmc_stats_nblock  : 1              #*! Number of checkpoints (Integer)
dmc_target_weight : 1000.d0        #*! Total target weight in DMC (Real)
dtdmc             : 0.003          #*! DMC time step (Real)
use_tmove         : F              #*! Casula nl pp for DMC (Boolean)

# RMC

# OPTIMIZATION
opt_method        : varmin         #*! Opt method (varmin/madmin/emin/...)
opt_cycles        : 4              #*! Number of optimization cycles (Integer)
opt_jastrow       : T              #*! Optimize Jastrow factor (Boolean)
opt_det_coeff     : F              #*! Optimize determinant coeffs (Boolean)
opt_backflow      : F              #*! Optimize backflow parameters (Boolean)
opt_orbitals      : F              #*! Optimize orbital parameters (Boolean)

# GENERAL PARAMETERS
use_jastrow       : T              #*! Use a Jastrow function (Boolean)
backflow          : F              #*! Use backflow corrections (Boolean)
expot             : F              #*! Use external potential (Boolean)
timing_info       : F              #*! Activate subroutine timers (Boolean)
esupercell        : F              #*! Energy/supercell in output (Boolean)
neighprint        : 0              #*! Neighbour analysis (Integer)
mpc_cutoff        : 30.d0 hartree  #*! G vector cutoff for MPC (Physical)
interaction       : ewald          #*! Interaction type (Text)
finite_size_corr  : F              #*! Eval. finite size correction (Boolean)
forces            : F              #*! Evaluate forces on atoms (Boolean)
kwarn             : T              #*! Disable KE check in PW basis (Boolean)
checkpoint        : 1              #*! Checkpoint level (Integer)

# EXPECTATION VALUES
density           : F              #*! Accumulate density (Boolean)
spin_density      : F              #*! Accumulate spin densities (Boolean)
pair_corr         : F              #*! Accumulate rec. space PCF (Boolean)
pair_corr_sph     : F              #*! Accumulate sph. real space PCF (Boolean)
loc_tensor        : F              #*! Accumulate localization tensor (Boolean)
structure_factor  : F              #*! Accumulate structure factor (Boolean)
struc_factor_sph  : F              #*! Accumulate sph. struc. factor (Boolean)
onep_density_mat  : F              #*! Accumulate 1p density matrix (Boolean)
twop_density_mat  : F              #*! Accumulate 2p density matrix (Boolean)
cond_fraction     : F              #*! Accumulate cond fraction (Boolean)
dipole_moment     : F              #*! Accumulate elec. dipole moment (Boolean)
expval_cutoff     : 30.d0 hartree  #*! G vector cutoff for expval (Physical)
permit_den_symm   : F              #*! Symmetrize QMC charge data (Boolean)
qmc_density_mpc   : F              #*! Use QMC density in MPC int (Boolean)
int_sf            : F              #*! Calc ee int from strucfac (Boolean)

# BLOCK INPUT
