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

# Alum cluster doped Al6Na-(center) (spin_tot=0.5) (Gaussian basis)

# SYSTEM
neu               : 10             #*! Number of up electrons (Integer)
ned               : 8              #*! Number of down electrons (Integer)
periodic          : F              #*! Periodic boundary conditions (Boolean)
atom_basis_type   : gaussian       #*! Basis set type (Text)
psi_s             : slater         #*! Type of [anti]symmetrizing wfn (Text)
complex_wf        : F              #*! Wave function real or complex (Boolean)
have_ae           : T 

# 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   : 50000         #*! Number of equilibration steps (Integer)
vmc_nstep         : 50000         #*! Number of steps (Integer)
vmc_nblock        : 10             #*! Number of checkpoints (Integer)
vmc_nconfig_write : 10000          #*! Number of configs to write (Integer)
vmc_decorr_period : 10

# DMC
dmc_equil_nstep   : 10000           #*! Number of steps (Integer)
dmc_equil_nblock  : 20             #*! Number of checkpoints (Integer)
dmc_stats_nstep   : 10000          #*! Number of steps (Integer)
dmc_stats_nblock  : 20            #*! Number of checkpoints (Integer)
dmc_target_weight : 10000.d0          #*! Number of configs (DMC) (Integer)
dtdmc             : 0.001          #*! DMC time step (Double Precision)
use_tmove         : F              #*! Casula nl pp for DMC (Boolean) 

# RMC

# OPTIMIZATION
opt_method        : varmin         #*! Opt method (varmin/madmin/emin/...)
opt_cycles        : 20              #*! Number of optimization cycles (Integer)
opt_jastrow       : T              #*! Optimize Jastrow factor (Boolean) 
opt_det_coeff     : F              #*! Optimize determinant coeffs (Boolean) 
opt_backflow      : T              #*! Optimize backflow parameters (Boolean) 
opt_orbitals      : F              #*! Optimize orbital parameters (Boolean) 
 
# GENERAL PARAMETERS
use_jastrow       : T              #*! Use a Jastrow function (Boolean)
backflow          : T              #*! Use backflow corrections (Boolean)
use_orbmods       : F              #*! Use orbital modifications (Boolean)
expot             : F              #*! Use external potential (Boolean)
timing_info       : F              #*! Activate subroutine timers (Boolean)
esupercell        : F              #*! Energy/supercell in output (Boolean)
relativistic      : F              #*! Relativistic effects (Boolean)
neighprint        : 0              #*! Neighbour analysis (Integer)
mpc_cutoff        : 30.d0 hartree  #*! G vector cutoff for MPC (Physical)
interaction       : coulomb        #*! Interaction type (Text)
forces            : F              #*! Evaluate forces on atoms (Boolean) 
 
# 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

