IPT Solver for a dimer

Simple IPT solver for a dimer

For symmetry reason only the imaginary diagonal and the real off-diagonal parts of the block green function are stored in disk. Keep that in mind when dealing with files

# Created Thu Nov 12 17:55:48 2015
# Author: Óscar Nájera

from __future__ import division, absolute_import, print_function
from math import ceil, log
import itertools
import json
import os
import numpy as np
from joblib import Parallel, delayed
import dmft.dimer as dimer
import dmft.common as gf


def loop_tp_u(tprange, Drange, beta, filestr, seed='mott gap'):

    save_dir = filestr.format(beta)
    if np.allclose(tprange, tprange[0]) and 'tp' not in save_dir:
        save_dir = os.path.join(save_dir, 'tp' + str(tprange[0]))
    elif np.allclose(Drange, Drange[0]):
        save_dir = os.path.join(save_dir, 'D' + str(Drange[0]))

    if not os.path.exists(save_dir):
        os.makedirs(save_dir)

    setup = {'beta': beta, 'tprange': tprange.tolist(),
             'Drange': Drange.tolist()}
    with open(save_dir + '/setup', 'w') as conf:
        json.dump(setup, conf, indent=2)

    tau, w_n = gf.tau_wn_setup(
        dict(BETA=beta, N_MATSUBARA=max(2**ceil(log(6 * beta) / log(2)), 256)))
    giw_d, giw_o = dimer.gf_met(w_n, 0., tprange[0], 0.5, 0.)
    if seed == 'mott gap':
        giw_d, giw_o = 1 / (1j * w_n - 4j / w_n), np.zeros_like(w_n) + 0j

    giw_s = []
    for tp, D in zip(tprange, Drange):
        giw_d, giw_o, loops = dimer.ipt_dmft_loop(
            beta, 1, tp, giw_d, giw_o, tau, w_n, 1 / 5 / beta, t=D / 2)
        giw_s.append((giw_d.imag, giw_o.real))
    np.save(save_dir + '/giw', np.array(giw_s))


if __name__ == "__main__":

    Drange = np.linspace(0.05, 1.1, 81)
    tpr = np.arange(0, 1.1, 0.02)
    BETARANGE = [100., 30.]
    jobs = [(job.T[0], job.T[1], BETA, 'disk/phase_Dimer_ipt_D_met_B{:.5}', 'metal')
            for BETA in BETARANGE
            for job in np.array(list(itertools.product(tpr, Drange))).reshape(len(tpr), len(Drange), 2)]
    jobs += [(job.T[0], job.T[1][::-1], BETA, 'disk/phase_Dimer_ipt_D_ins_B{:.5}')
             for BETA in BETARANGE
             for job in np.array(list(itertools.product(tpr, Drange))).reshape(len(tpr), len(Drange), 2)]

    Parallel(n_jobs=-1, verbose=5)(delayed(loop_tp_u)(*job) for job in jobs)

    tpr = [.15, .3, .5]
    BETARANGE = 1 / np.arange(1 / 512., .4, 1 / 400)
    Drange = np.linspace(0.05, 1.1, 81)
    jobs = [(job.T[0], job.T[1], BETA, 'disk/phase_Dimer_ipt_D_met_tp{}/B{{:.5}}'.format(job[0][0]), 'metal')
            for BETA in BETARANGE
            for job in np.array(list(itertools.product(tpr, Drange))).reshape(len(tpr), len(Drange), 2)]
    jobs += [(job.T[0], job.T[1][::-1], BETA, 'disk/phase_Dimer_ipt_D_ins_tp{}/B{{:.5}}'.format(job[0][0]))
             for BETA in BETARANGE
             for job in np.array(list(itertools.product(tpr, Drange))).reshape(len(tpr), len(Drange), 2)]

    Parallel(n_jobs=-1, verbose=5)(delayed(loop_tp_u)(*job) for job in jobs)

Total running time of the script: ( 0 minutes 0.000 seconds)