fcdmft package

Subpackages

• fcdmft.ac package
  • load_ac()
  • Submodules
    • fcdmft.ac.grids module
    • fcdmft.ac.interface module
      • AC_Method
    • fcdmft.ac.pade module
      • AC_pade_thiele_diag()
      • AC_pade_thiele_full()
      • PadeAC
      • pade_thiele()
      • pade_thiele_ndarray()
      • thiele()
      • thiele_ndarray()
    • fcdmft.ac.two_pole module
      • AC_twopole_diag()
      • AC_twopole_full()
      • TwoPoleAC
      • two_pole()
      • two_pole_fit()
• fcdmft.df package
  • Density fitting
  • density_fit()
  • Submodules
    • fcdmft.df.addons module
      • aug_etb()
      • aug_etb_for_dfbasis()
      • load
      • make_auxbasis()
      • make_auxmol()
    • fcdmft.df.df module
      • DF
      • DF4C
      • GDF
      • GDF4C
    • fcdmft.df.direct module
      • cholesky_eri_loop()
    • fcdmft.df.incore module
      • aux_e1()
      • aux_e2()
      • cholesky_eri()
      • cholesky_eri_debug()
      • eri_mo_nochol()
      • fill_2c2e()
    • fcdmft.df.outcore module
      • cholesky_eri()
      • cholesky_eri_b()
      • eri_mo_nochol()
      • general()
• fcdmft.dmft package
  • Submodules
    • fcdmft.dmft.dmft_solver module
      • FCIsol
      • cas_ccsd()
      • cas_cisd()
      • cas_gw()
      • cas_hf()
      • cas_uccsd()
      • cc_gf()
      • cc_gf_mor()
      • cc_rdm()
      • dmrg_gf()
      • dmrg_rdm()
      • do_cd()
      • fci_gf()
      • fci_kernel()
      • fci_rdm()
      • get_gf()
      • get_sigma()
      • gw_gf()
      • gw_rdm()
      • mf_gf()
      • mf_gf_withfrz()
      • mf_kernel()
      • ucc_gf()
      • ucc_rdm()
      • udmrg_gf()
      • udmrg_rdm()
    • fcdmft.dmft.gwdmft module
    • fcdmft.dmft.gwdmft_sym module
    • fcdmft.dmft.run_dmft module
• fcdmft.gw package
  • Subpackages
    • fcdmft.gw.minimax package
      • Submodules
    • fcdmft.gw.mol package
      • Submodules
    • fcdmft.gw.pbc package
      • Submodules
• fcdmft.rpa package
  • Subpackages
    • fcdmft.rpa.mol package
      • Submodules
    • fcdmft.rpa.mp2 package
      • Subpackages
    • fcdmft.rpa.pbc package
      • Submodules
• fcdmft.solver namespace
  • Submodules
    • fcdmft.solver.casno module
      • make_cas_hf()
      • make_casno_cc()
      • make_casno_cisd()
      • make_casno_gw()
      • make_casno_mp()
      • make_casno_ucc()
      • scdm()
    • fcdmft.solver.ccgf module
      • CCGF
      • ea_shape()
      • greens_b_doubles_ea_rhf()
      • greens_b_doubles_ip_rhf()
      • greens_b_singles_ea_rhf()
      • greens_b_singles_ip_rhf()
      • greens_b_vector_ea_rhf()
      • greens_b_vector_ip_rhf()
      • greens_e_doubles_ea_rhf()
      • greens_e_doubles_ip_rhf()
      • greens_e_singles_ea_rhf()
      • greens_e_singles_ip_rhf()
      • greens_e_vector_ea_rhf()
      • greens_e_vector_ip_rhf()
      • greens_func_multiply()
      • ip_shape()
    • fcdmft.solver.ccgf_mor module
      • CCGF
      • ea_shape()
      • greens_b_doubles_ea_rhf()
      • greens_b_doubles_ip_rhf()
      • greens_b_singles_ea_rhf()
      • greens_b_singles_ip_rhf()
      • greens_b_vector_ea_rhf()
      • greens_b_vector_ip_rhf()
      • greens_e_doubles_ea_rhf()
      • greens_e_doubles_ip_rhf()
      • greens_e_singles_ea_rhf()
      • greens_e_singles_ip_rhf()
      • greens_e_vector_ea_rhf()
      • greens_e_vector_ip_rhf()
      • greens_func_multiply()
      • greens_func_multiply_mor()
      • ip_shape()
    • fcdmft.solver.fcigf module
      • FCIGF
      • contract_2e()
      • greens_func_multiply_ea()
      • greens_func_multiply_ea_mor()
      • greens_func_multiply_ip()
      • greens_func_multiply_ip_mor()
    • fcdmft.solver.gfdmrg module
    • fcdmft.solver.gfdmrg_sz module
    • fcdmft.solver.gmres module
      • GMRES
      • main()
      • setA()
    • fcdmft.solver.mpiccgf module
      • CCGF
      • ea_shape()
      • greens_b_doubles_ea_rhf()
      • greens_b_doubles_ip_rhf()
      • greens_b_singles_ea_rhf()
      • greens_b_singles_ip_rhf()
      • greens_b_vector_ea_rhf()
      • greens_b_vector_ip_rhf()
      • greens_e_doubles_ea_rhf()
      • greens_e_doubles_ip_rhf()
      • greens_e_singles_ea_rhf()
      • greens_e_singles_ip_rhf()
      • greens_e_vector_ea_rhf()
      • greens_e_vector_ip_rhf()
      • greens_func_multiply()
      • ip_shape()
    • fcdmft.solver.mpiccgf_mor module
      • CCGF
      • ea_shape()
      • greens_b_doubles_ea_rhf()
      • greens_b_doubles_ip_rhf()
      • greens_b_singles_ea_rhf()
      • greens_b_singles_ip_rhf()
      • greens_b_vector_ea_rhf()
      • greens_b_vector_ip_rhf()
      • greens_e_doubles_ea_rhf()
      • greens_e_doubles_ip_rhf()
      • greens_e_singles_ea_rhf()
      • greens_e_singles_ip_rhf()
      • greens_e_vector_ea_rhf()
      • greens_e_vector_ip_rhf()
      • greens_func_multiply()
      • greens_func_multiply_mor()
      • ip_shape()
    • fcdmft.solver.mpifcigf module
      • FCIGF
      • contract_2e()
      • greens_func_multiply_ea()
      • greens_func_multiply_ea_mor()
      • greens_func_multiply_ip()
      • greens_func_multiply_ip_mor()
      • libfci
    • fcdmft.solver.mpiuccgf module
      • UCCGF
      • greens_b_doubles_ea_alpha()
      • greens_b_doubles_ea_beta()
      • greens_b_doubles_ip_alpha()
      • greens_b_doubles_ip_beta()
      • greens_b_fullvector_ea_uhf()
      • greens_b_fullvector_ip_uhf()
      • greens_b_singles_ea_alpha()
      • greens_b_singles_ea_beta()
      • greens_b_singles_ip_alpha()
      • greens_b_singles_ip_beta()
      • greens_b_vector_ea_uhf()
      • greens_b_vector_ip_uhf()
      • greens_e_doubles_ea_alpha()
      • greens_e_doubles_ea_beta()
      • greens_e_doubles_ip_alpha()
      • greens_e_doubles_ip_beta()
      • greens_e_fullvector_ea_uhf()
      • greens_e_fullvector_ip_uhf()
      • greens_e_singles_ea_alpha()
      • greens_e_singles_ea_beta()
      • greens_e_singles_ip_alpha()
      • greens_e_singles_ip_beta()
      • greens_e_vector_ea_uhf()
      • greens_e_vector_ip_uhf()
      • greens_func_multiply()
    • fcdmft.solver.mpiuccgf_mor module
      • UCCGF
      • greens_b_doubles_ea_alpha()
      • greens_b_doubles_ea_beta()
      • greens_b_doubles_ip_alpha()
      • greens_b_doubles_ip_beta()
      • greens_b_fullvector_ea_uhf()
      • greens_b_fullvector_ip_uhf()
      • greens_b_singles_ea_alpha()
      • greens_b_singles_ea_beta()
      • greens_b_singles_ip_alpha()
      • greens_b_singles_ip_beta()
      • greens_b_vector_ea_uhf()
      • greens_b_vector_ip_uhf()
      • greens_e_doubles_ea_alpha()
      • greens_e_doubles_ea_beta()
      • greens_e_doubles_ip_alpha()
      • greens_e_doubles_ip_beta()
      • greens_e_fullvector_ea_uhf()
      • greens_e_fullvector_ip_uhf()
      • greens_e_singles_ea_alpha()
      • greens_e_singles_ea_beta()
      • greens_e_singles_ip_alpha()
      • greens_e_singles_ip_beta()
      • greens_e_vector_ea_uhf()
      • greens_e_vector_ip_uhf()
      • greens_func_multiply()
      • greens_func_multiply_mor()
    • fcdmft.solver.rpa_solver module
      • diagonalize_pprpa_singlet()
      • diagonalize_pprpa_triplet()
      • get_Lpq_emb_gamma()
      • get_Lpq_emb_gamma_metal()
      • pprpa_correlation_energy()
      • rpa_correlation_energy()
      • rpa_correlation_energy_metal()
    • fcdmft.solver.ucc_eri module
    • fcdmft.solver.uccgf module
      • UCCGF
      • greens_b_doubles_ea_alpha()
      • greens_b_doubles_ea_beta()
      • greens_b_doubles_ip_alpha()
      • greens_b_doubles_ip_beta()
      • greens_b_fullvector_ea_uhf()
      • greens_b_fullvector_ip_uhf()
      • greens_b_singles_ea_alpha()
      • greens_b_singles_ea_beta()
      • greens_b_singles_ip_alpha()
      • greens_b_singles_ip_beta()
      • greens_b_vector_ea_uhf()
      • greens_b_vector_ip_uhf()
      • greens_e_doubles_ea_alpha()
      • greens_e_doubles_ea_beta()
      • greens_e_doubles_ip_alpha()
      • greens_e_doubles_ip_beta()
      • greens_e_fullvector_ea_uhf()
      • greens_e_fullvector_ip_uhf()
      • greens_e_singles_ea_alpha()
      • greens_e_singles_ea_beta()
      • greens_e_singles_ip_alpha()
      • greens_e_singles_ip_beta()
      • greens_e_vector_ea_uhf()
      • greens_e_vector_ip_uhf()
      • greens_func_multiply()
• fcdmft.utils namespace
  • Submodules
    • fcdmft.utils.arraymath module
      • array_scale()
      • diag_array_view()
      • get_id_minus_pi()
      • get_pi_inv()
      • mkslice()
    • fcdmft.utils.cholesky module
      • AOPair
      • AOPairs
      • cholesky
      • get_eri_diag()
      • mat_loop_2d()
    • fcdmft.utils.interpolate module
      • get_bands()
      • get_phase_wigner_seitz()
      • get_wigner_seitz_supercell()
      • interpolate_hf_diff()
      • interpolate_mf()
      • interpolate_selfenergy()
    • fcdmft.utils.kpts module
      • get_kconserv_ria_efficient()
    • fcdmft.utils.memory_estimate module
      • check_memory_gw()
      • check_memory_gwbse()
      • check_memory_rpa()
    • fcdmft.utils.worksteal module
      • MPIWorkStealingScheduler
    • fcdmft.utils.write module
      • write_dos()
      • write_gf_to_dos()
      • write_sigma()
      • write_sigma_elem()