def observables(MCcalc, outputfi):
energy = MCcalc.energy
nup = MCcalc.config.count("OH", 0)[0]
ndown = MCcalc.config.count("OH", 1)[0]
tot_pol = np.abs(nup - ndown) / 6
grid = grid_1D(0.02, 0.02, 5.0)
g_r_dat = g_r(MCcalc.config.structure, "O", "H", grid)
# energy2 = energy**2.0
# xparam = MCcalc.model.xparam(MCcalc.config)
outputfi.write("\t".join([
str(observable)
for observable in [MCcalc.kT, energy, nup, ndown, tot_pol]
]) + "\n")
outputfi.flush()
scalar_obs = [MCcalc.kT, energy, nup, ndown, tot_pol]
return obs_encode(scalar_obs, g_r_dat)
################### model setup ###############################
# baseinput = VaspInput.from_directory("baseinput")
energy_calculator = vasp_runner(
base_input_dir="./baseinput",
path_to_vasp="/home/i0009/i000900/src/vasp.5.3/vasp.spawnready.gamma",
nprocs_per_vasp=nprocs_per_replica,
comm=MPI.COMM_SELF,
perturb=0.1,
)
# energy_calculator = test_runner()
model = dft_latgas(energy_calculator, save_history=True)
##############################################################
################### RXMC calculation #########################
kTs = kB * np.array([kTstart * kTstep**i for i in range(nreplicas)])
grid = grid_1D(dr, dr, maxr)
RXcalc = TemperatureRX_MPI(comm, CanonicalMonteCarlo, model, configs, kTs)
obs = RXcalc.run(eqsteps,
RXtrial_frequency,
sample_frequency,
observfunc=observables,
subdirs=True)
# RXcalc.reload()
obs = RXcalc.run(nsteps,
RXtrial_frequency,
sample_frequency,
observfunc=observables,
subdirs=True)
if comm.Get_rank() == 0:
import random as rand
import sys
from py_mc.mc import CanonicalMonteCarlo, grid_1D
from model_setup import *
if __name__ == "__main__":
L = 1.0
rdisc = 1.0 / 14.0
Ndisc = 20
dr = 0.01
maxstep = rdisc / 2
kT = 1
grid = grid_1D(dr, dr, L / 2.0)
config = HC_2D_config(L, Ndisc, rdisc)
model = HC_2D(maxstep)
config.prepare_ordered()
print(config.coors)
print(g_r(config, grid))
calc = CanonicalMonteCarlo(model, kT, config, grid=grid)
plot_fig(calc, 10000)
# calc.run(10000, observefunc=observables)
# print(config.coors)
"""calc = Canonical
J = -1.0
kT = abs(J) * 1.0
size = 10