fcdmft.dmft.dmft_solver module

class fcdmft.dmft.dmft_solver.FCIsol(HamCheMPS2, theFCI, GSvector, GSenergy)

Bases: object

fcdmft.dmft.dmft_solver.cas_ccsd(mf, freqs, delta, nimp=None, composite=True, thresh=0.005, nvir_act=None, nocc_act=None, cc_gmres_tol=0.001, local=False, load_cc=False, save_cas=False, thresh2=None, nocc_act_low=None, nvir_act_high=None)

fcdmft.dmft.dmft_solver.cas_cisd(mf, freqs, delta, nimp=None, thresh=0.005, nvir_act=None, nocc_act=None, local=False, nocc_act_low=None, nvir_act_high=None)

fcdmft.dmft.dmft_solver.cas_gw(mf, freqs, delta, composite=True, thresh=0.005, nvir_act=None, nocc_act=None, local=False)

fcdmft.dmft.dmft_solver.cas_hf(mf, freqs, delta, nimp=None, nvir_act=None, nocc_act=None)

fcdmft.dmft.dmft_solver.cas_uccsd(mf, freqs, delta, nimp=None, composite=True, thresh=0.005, nvir_act_a=None, nocc_act_a=None, nvir_act_b=None, nocc_act_b=None, cc_gmres_tol=0.001, local=False, load_cc=False, save_cas=False, thresh2=None)

fcdmft.dmft.dmft_solver.cc_gf(mf, freqs, delta, ao_orbs=None, gmres_tol=0.0001, nimp=None, cas=False, casno='gw', composite=True, thresh=0.005, nvir_act=None, nocc_act=None, save_gf=False, read_gf=False, load_cas=False)

Calculate CCSD GF matrix in the AO basis

fcdmft.dmft.dmft_solver.cc_gf_mor(mf, freqs, delta, ao_orbs=None, gmres_tol=0.0001, nimp=None, cas=False, casno='gw', composite=True, thresh=0.005, nvir_act=None, nocc_act=None, save_gf=False, read_gf=False, load_cas=False, MOR=False, omega_mor_ip=None, omega_mor_ea=None)

Calculate CCSD GF matrix in the AO basis

fcdmft.dmft.dmft_solver.cc_rdm(mf, ao_orbs=None, cas=False, casno='gw', composite=False, thresh=0.005, nvir_act=None, nocc_act=None, load_cas=False)

Calculate CCSD GF matrix in the AO basis

fcdmft.dmft.dmft_solver.dmrg_gf(mf, freqs, delta, ao_orbs=None, n_threads=7, nimp=None, cas=False, casno='gw', composite=True, thresh=0.005, nvir_act=None, nocc_act=None, reorder_method='gaopt', cc_gmres_tol=0.001, gf_n_steps=10, gs_n_steps=20, gs_tol=1e-13, dmrg_verbose=3, gs_bond_dims=[400, 800, 1500], gf_bond_dims=[500], gf_tol=0.0001, cps_bond_dims=[2000], cps_noises=[0], cps_tol=1e-07, cps_n_steps=20, gmres_tol=1e-09, gs_noises=[0.001, 1e-05, 1e-07, 1e-11, 0], gf_noises=[0.0001, 1e-07, 0], n_off_diag_cg=0, load_dir=None, save_dir=None, save_gf=False, read_gf=False, local=True, extra_freqs=None, extra_delta=None, add_rem='+-', load_cas=False, thresh2=None, dyn_corr_method=None, ncore=0, nvirt=0, load_cps_dir=None, save_cps_dir=None, gf_mat_idxs=None, read_gf_site=False)

Calculate the DMRG GF matrix in the AO basis

fcdmft.dmft.dmft_solver.dmrg_rdm(mf, ao_orbs=None, n_threads=7, cas=False, casno='gw', composite=False, thresh=0.005, nvir_act=None, nocc_act=None, reorder_method='gaopt', gs_n_steps=20, gs_tol=1e-13, gs_bond_dims=[400, 800, 1500], gs_noises=[0.001, 1e-05, 1e-07, 1e-11, 0], local=True, load_dir=None, save_dir=None, load_cas=False, dyn_corr_method=None, ncore=0, nvirt=0)

Calculate the DMRG GF matrix in the AO basis

fcdmft.dmft.dmft_solver.do_cd(full_eri)

fcdmft.dmft.dmft_solver.fci_gf(mf, freqs, delta, ao_orbs=None, gmres_tol=0.0001)

fcdmft.dmft.dmft_solver.fci_kernel(mf)

fcdmft.dmft.dmft_solver.fci_rdm(mf, ao_orbs=None)

fcdmft.dmft.dmft_solver.get_gf(hcore, sigma, freqs, delta)

Green’s function at a set of frequencies

Args:

hcore : (spin, nao, nao) ndarray sigma : (spin, nao, nao, nw) ndarray freqs : (nw) ndarray delta : float

Returns:

gf : (spin, nao, nao, nw) ndarray

fcdmft.dmft.dmft_solver.get_sigma(mf_gf, corr_gf)

Get self-energy from correlated GF

fcdmft.dmft.dmft_solver.gw_gf(mf, freqs, delta, nao, is_metal=False)

fcdmft.dmft.dmft_solver.gw_rdm(mf, nao)

fcdmft.dmft.dmft_solver.mf_gf(mf, freqs, delta, ao_orbs=None)

Calculate the mean-field GF matrix in AO basis

fcdmft.dmft.dmft_solver.mf_gf_withfrz(mf, freqs, delta, ao_orbs=None, nfrz=0)

Calculate mean-field GF matrix in AO basis with freezing core

fcdmft.dmft.dmft_solver.mf_kernel(himp, eri_imp, mu, nao, dm0, max_mem, verbose=3)

HF calculation with fixed chemical potential and fluctuating occupancy

Args:

himp : (spin, nimp, nimp) ndarray eri_imp : (spin, nimp, nimp, nimp, nimp) ndarray mu : float nao: interger dm0 : (spin, nimp, nimp) ndarray

Returns:

mf : mean-field class

fcdmft.dmft.dmft_solver.ucc_gf(mf, freqs, delta, ao_orbs=None, gmres_tol=0.0001, nimp=None, cas=False, casno='ucc', composite=False, thresh=0.005, nvir_act_a=None, nocc_act_a=None, nvir_act_b=None, nocc_act_b=None, save_gf=False, read_gf=False, load_cas=False)

Calculate UCCSD GF matrix in the AO basis

fcdmft.dmft.dmft_solver.ucc_rdm(mf, ao_orbs=None, cas=False, casno='ucc', composite=False, thresh=0.005, nvir_act_a=None, nocc_act_a=None, nvir_act_b=None, nocc_act_b=None, load_cas=False)

fcdmft.dmft.dmft_solver.udmrg_gf(mf, freqs, delta, ao_orbs=None, n_threads=7, nimp=None, cas=False, casno='ucc', composite=True, thresh=0.005, nvir_act_a=None, nocc_act_a=None, nvir_act_b=None, nocc_act_b=None, reorder_method='gaopt', cc_gmres_tol=0.001, gf_n_steps=10, gs_n_steps=20, gs_tol=1e-13, dmrg_verbose=3, gs_bond_dims=[400, 800, 1500], gf_bond_dims=[500], gf_tol=0.0001, cps_bond_dims=[2000], cps_noises=[0], cps_tol=1e-07, cps_n_steps=20, gmres_tol=1e-09, gs_noises=[0.001, 1e-05, 1e-07, 1e-11, 0], gf_noises=[0.0001, 1e-07, 0], n_off_diag_cg=0, load_dir=None, save_dir=None, save_gf=False, read_gf=False, local=True, extra_freqs=None, extra_delta=None, add_rem='+-', load_cas=False, thresh2=None, load_cps_dir=None, save_cps_dir=None, gf_mat_idxs=None, read_gf_site=False)

Calculate the spin-unrestricted DMRG GF matrix in the AO basis

fcdmft.dmft.dmft_solver.udmrg_rdm(mf, ao_orbs=None, n_threads=7, cas=False, casno='ucc', composite=False, thresh=0.005, nvir_act_a=None, nocc_act_a=None, nvir_act_b=None, nocc_act_b=None, reorder_method='gaopt', gs_n_steps=20, gs_tol=1e-13, gs_bond_dims=[400, 800, 1500], gs_noises=[0.001, 1e-05, 1e-07, 1e-11, 0], load_dir=None, save_dir=None, local=True, load_cas=False)

Calculate the DMRG density matrix in the AO basis