fcdmft.solver.fcigf module

class fcdmft.solver.fcigf.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_slow(ps, qs, omega_list, broadening)	Slow version of computing FCI EA Green's function in MO basis Warning: this routine constructs FCI Hamiltonian matrix and only works for small active space
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
ipfci_mo_slow(ps, qs, omega_list, broadening)	Slow version of computing FCI IP Green's function in MO basis Warning: this routine constructs FCI Hamiltonian matrix and only works for small active space

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_slow(ps, qs, omega_list, broadening, np_max=100000.0)

Slow version of computing FCI EA Green’s function in MO basis Warning: this routine constructs FCI Hamiltonian matrix and only works for small active space

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

ipfci_mo_slow(ps, qs, omega_list, broadening, np_max=100000.0)

Slow version of computing FCI IP Green’s function in MO basis Warning: this routine constructs FCI Hamiltonian matrix and only works for small active space

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

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

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

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

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