fcdmft.solver.ccgf_mor module#

class fcdmft.solver.ccgf_mor.CCGF(mycc, tol=0.0001, verbose=None)[source]#

Bases: object

Methods

`eaccsd_ao`(ps, omega_list, mo_coeff, broadening)	Compute EA-CCSD-GF in AO basis MOR: model order reduction (ref: JCTC, 15, 3185-3196, 2019)
`eaccsd_mo`(ps, qs, omega_list, broadening[, ...])	Compute EA-CCSD-GF in MO basis MOR: model order reduction (ref: JCTC, 15, 3185-3196, 2019)
`ipccsd_ao`(ps, omega_list, mo_coeff, broadening)	Compute IP-CCSD-GF in AO basis MOR: model order reduction (ref: JCTC, 15, 3185-3196, 2019)
`ipccsd_mo`(ps, qs, omega_list, broadening[, ...])	Compute IP-CCSD-GF in MO basis MOR: model order reduction (ref: JCTC, 15, 3185-3196, 2019)

get_gf

eaccsd_ao(ps, omega_list, mo_coeff, broadening, MOR=False, omega_mor=None)[source]#: Compute EA-CCSD-GF in AO basis MOR: model order reduction (ref: JCTC, 15, 3185-3196, 2019)

eaccsd_mo(ps, qs, omega_list, broadening, MOR=False, omega_mor=None)[source]#: Compute EA-CCSD-GF in MO basis MOR: model order reduction (ref: JCTC, 15, 3185-3196, 2019)

get_gf(p, q, omega_list, broadening)[source]#

ipccsd_ao(ps, omega_list, mo_coeff, broadening, MOR=False, omega_mor=None)[source]#: Compute IP-CCSD-GF in AO basis MOR: model order reduction (ref: JCTC, 15, 3185-3196, 2019)

ipccsd_mo(ps, qs, omega_list, broadening, MOR=False, omega_mor=None)[source]#: Compute IP-CCSD-GF in MO basis MOR: model order reduction (ref: JCTC, 15, 3185-3196, 2019)

fcdmft.solver.ccgf_mor.ea_shape(cc)[source]#

fcdmft.solver.ccgf_mor.greens_b_doubles_ea_rhf(t2, p)[source]#

fcdmft.solver.ccgf_mor.greens_b_doubles_ip_rhf(t2, p)[source]#

fcdmft.solver.ccgf_mor.greens_b_singles_ea_rhf(t1, p)[source]#

fcdmft.solver.ccgf_mor.greens_b_singles_ip_rhf(t1, p)[source]#

fcdmft.solver.ccgf_mor.greens_b_vector_ea_rhf(cc, p)[source]#

fcdmft.solver.ccgf_mor.greens_b_vector_ip_rhf(cc, p)[source]#

fcdmft.solver.ccgf_mor.greens_e_doubles_ea_rhf(t1, l1, l2, p)[source]#

fcdmft.solver.ccgf_mor.greens_e_doubles_ip_rhf(t1, l1, l2, p)[source]#

fcdmft.solver.ccgf_mor.greens_e_singles_ea_rhf(t1, t2, l1, l2, p)[source]#

fcdmft.solver.ccgf_mor.greens_e_singles_ip_rhf(t1, t2, l1, l2, p)[source]#

fcdmft.solver.ccgf_mor.greens_e_vector_ea_rhf(cc, p)[source]#

fcdmft.solver.ccgf_mor.greens_e_vector_ip_rhf(cc, p)[source]#

fcdmft.solver.ccgf_mor.greens_func_multiply(ham, vector, linear_part, **kwargs)[source]#

fcdmft.solver.ccgf_mor.greens_func_multiply_mor(ham, vector, linear_part)[source]#

fcdmft.solver.ccgf_mor.ip_shape(cc)[source]#