fcdmft.solver.mpifcigf module

class fcdmft.solver.mpifcigf.FCIGF(myfci, mf, tol=0.0001, verbose=None)

Bases: object

Methods

eafci_mo(ps, qs, omega_list, broadening[, ...])	Compute FCI EA Green's function in MO basis Note: this is the fast routine without constructing the full FCI Hamiltonian
eafci_mo_mor(ps, qs, omega_list, broadening, ...)	Compute FCI EA Green's function in MO basis Note: this is the fast routine without constructing the full FCI Hamiltonian
ipfci_mo(ps, qs, omega_list, broadening[, ...])	Compute FCI IP Green's function in MO basis Note: this is the fast routine without constructing the full FCI Hamiltonian MPI parallelize over orbitals
ipfci_mo_mor(ps, qs, omega_list, broadening, ...)	Compute FCI IP Green's function in MO basis Note: this is the fast routine without constructing the full FCI Hamiltonian MPI parallelize over orbitals

eafci_mo(ps, qs, omega_list, broadening, MOR=False, omega_mor=None)

Compute FCI EA Green’s function in MO basis Note: this is the fast routine without constructing the full FCI Hamiltonian

eafci_mo_mor(ps, qs, omega_list, broadening, omega_mor)

Compute FCI EA Green’s function in MO basis Note: this is the fast routine without constructing the full FCI Hamiltonian

ipfci_mo(ps, qs, omega_list, broadening, MOR=False, omega_mor=None)

Compute FCI IP Green’s function in MO basis Note: this is the fast routine without constructing the full FCI Hamiltonian MPI parallelize over orbitals

ipfci_mo_mor(ps, qs, omega_list, broadening, omega_mor)

Compute FCI IP Green’s function in MO basis Note: this is the fast routine without constructing the full FCI Hamiltonian MPI parallelize over orbitals

fcdmft.solver.mpifcigf.contract_2e(fcivec, eri, norb, nelec, link_index=None)

fcdmft.solver.mpifcigf.greens_func_multiply_ea(ham, vector, linear_part, **kwargs)

fcdmft.solver.mpifcigf.greens_func_multiply_ea_mor(ham, vector, linear_part)

fcdmft.solver.mpifcigf.greens_func_multiply_ip(ham, vector, linear_part, **kwargs)

fcdmft.solver.mpifcigf.greens_func_multiply_ip_mor(ham, vector, linear_part)

fcdmft.solver.mpifcigf.libfci = <CDLL '/home/chillenb/src/fcdmft/.nox/docs/lib/python3.12/site-packages/pyscf/lib/libfci.so', handle 5f90aed731f0>

MPI FCI Green’s function