Ejemplos de cat_stop_ctqmc en Python

Ejemplo n.º 1

Archivo: dmft.py Proyecto: kirkzzm/iqist

    # exec ctqmc impurity solver
    ctqmc.cat_exec_ctqmc(i + 1)

    # get green's function
    grnf = ctqmc.cat_get_grnf(size_t)

    # get new hybridization function
    hybf = do_dmft_loop(mfreq, norbs, grnf)

    # get occupation number
    nmat = ctqmc.cat_get_nmat(norbs)

    # calculate new chemical potential
    mune = mune + 0.3 * float(occup - sum(nmat))

    # convergence analysis
    grnf_s = (grnf + grnf_s) / 2.0
    if comm.rank == 0:
        print 'MAX_ERROR:', (numpy.absolute(grnf - grnf_s)).max()
        print 'curr_mune:', mune, 'curr_occu:', sum(nmat), 'need_occu:', occup

    # stop ctqmc impurity solver
    ctqmc.cat_stop_ctqmc()

# mpi barrier
comm.Barrier()

# deallocate memory
del hybf, grnf, grnf_s

Ejemplo n.º 2

Archivo: dmft.py Proyecto: pistonly/iqist

    # exec ctqmc impurity solver
    ctqmc.cat_exec_ctqmc(i+1)

    # get green's function
    grnf = ctqmc.cat_get_grnf(size_t)

    # get new hybridization function
    hybf = do_dmft_loop(mfreq, norbs, grnf)

    # get occupation number
    nmat = ctqmc.cat_get_nmat(norbs)

    # calculate new chemical potential
    mune = mune + 0.3 * float( occup - sum(nmat) )

    # convergence analysis
    grnf_s = (grnf + grnf_s) / 2.0
    if comm.rank == 0:
        print 'MAX_ERROR:', (numpy.absolute(grnf - grnf_s)).max()
        print 'curr_mune:', mune, 'curr_occu:', sum(nmat), 'need_occu:', occup

    # stop ctqmc impurity solver
    ctqmc.cat_stop_ctqmc()

# mpi barrier
comm.Barrier()

# deallocate memory
del hybf, grnf, grnf_s