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

# free e- in potential well

# SYSTEM
neu               : 1              #*! Number of up-spin electrons (Integer)
ned               : 0              #*! Number of down-spin electrons (Integer)
nhu               : 0              #*! Number of up-spin holes (Integer)
nhd               : 0              #*! Number of down-spin holes (Integer)
atom_basis_type   : gaussian      #*! Basis set type (Text)
periodic          : F              #*! Periodic boundary conditions (Boolean)
#psi_s             : none         #*! Type of [anti]symmetrizing wfn (Text)
complex_wf        : F              #*! Wave function real or complex (Boolean)

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

# VMC
vmc_equil_nstep   : 500          #*! Number of equilibration steps (Integer)
vmc_nstep         : 5000          #*! Number of steps (Integer)
vmc_nblock        : 5             #*! Number of checkpoints (Integer)
vmc_nconfig_write : 1500              #*! Number of configs to write (Integer)
vmc_decorr_period : 3              #*! Decorrelation loop length (Integer)
vmc_ave_period    : 1              #*! vmc.hist reduction factor (Integer)
dtvmc             : 0.1d0          #*! VMC time step (Real)

# DMC
dmc_equil_nstep   : 40000          #*! Number of equil steps (Integer)
dmc_equil_nblock  : 10              #*! Number of checkpoints (Integer)
dmc_stats_nstep   : 40000          #*! Number of stats accum steps (Integer)
dmc_stats_nblock  : 10              #*! Number of checkpoints (Integer)
dmc_target_weight : 1500
dtdmc             : 0.005d0         #*! DMC time step (Real)
dmc_ave_period    : 1              #*! dmc.hist reduction factor (Integer)
dmc_decorr_period : 1              #*! DMC correlation period (Integer)

# OPTIMIZATION
opt_method        : varmin         #*! Opt method (varmin/varmin_linjas/emin)
opt_jastrow       : F              #*! Optimize Jastrow factor (Boolean)
opt_cycles        : 1              #*! Number of optimization cycles (Integer)
opt_maxeval       : 200            #*! VM max evaluations (Integer)
opt_maxiter       : 10             #*! VM max iterations (Integer)

# GENERAL PARAMETERS
interaction       : none       #*! Interaction type (Text)
use_jastrow       : F              #*! Use a Jastrow function (Boolean)
use_gjastrow      : F              #*! Use General Jastrow function (Boolean)
expot             : T              #*! Use external potential (Boolean)


# EXPECTATION VALUES
#density           : F              #*! Accumulate density (Boolean)
#expval_cutoff     : 30.d0 hartree  #*! G vector cutoff for expval (Physical)
# BLOCK INPUT
#%block initial_config
#1 1 0 0 0
#%endblock initial_config

#%block qmc_plot
#wfn
#2D
#100 100
#1. 1. 0.0
#-1. 1. 0.0
#1. -1. 0.0
#0
#%endblock qmc_plot
