fcdmft.solver.uccgf module#

class fcdmft.solver.uccgf.UCCGF(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

eaccsd_mo(ps, qs, omega_list, broadening)

Compute EA-CCSD-GF in MO basis

ipccsd_ao(ps, omega_list, mo_coeff, broadening)

Compute IP-CCSD-GF in AO basis

ipccsd_mo(ps, qs, omega_list, broadening)

Compute IP-CCSD-GF in MO basis

get_gf
eaccsd_ao(ps, omega_list, mo_coeff, broadening)[source]#

Compute EA-CCSD-GF in AO basis

eaccsd_mo(ps, qs, omega_list, broadening)[source]#

Compute EA-CCSD-GF in MO basis

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

Compute IP-CCSD-GF in AO basis

ipccsd_mo(ps, qs, omega_list, broadening)[source]#

Compute IP-CCSD-GF in MO basis

fcdmft.solver.uccgf.greens_b_doubles_ea_alpha(t2, p)[source]#
fcdmft.solver.uccgf.greens_b_doubles_ea_beta(t2, p)[source]#
fcdmft.solver.uccgf.greens_b_doubles_ip_alpha(t2, p)[source]#
fcdmft.solver.uccgf.greens_b_doubles_ip_beta(t2, p)[source]#
fcdmft.solver.uccgf.greens_b_fullvector_ea_uhf(cc, p)[source]#
fcdmft.solver.uccgf.greens_b_fullvector_ip_uhf(cc, p)[source]#
fcdmft.solver.uccgf.greens_b_singles_ea_alpha(t1, p)[source]#
fcdmft.solver.uccgf.greens_b_singles_ea_beta(t1, p)[source]#
fcdmft.solver.uccgf.greens_b_singles_ip_alpha(t1, p)[source]#
fcdmft.solver.uccgf.greens_b_singles_ip_beta(t1, p)[source]#
fcdmft.solver.uccgf.greens_b_vector_ea_uhf(cc, p)[source]#
fcdmft.solver.uccgf.greens_b_vector_ip_uhf(cc, p)[source]#
fcdmft.solver.uccgf.greens_e_doubles_ea_alpha(t1, l1, l2, p)[source]#
fcdmft.solver.uccgf.greens_e_doubles_ea_beta(t1, l1, l2, p)[source]#
fcdmft.solver.uccgf.greens_e_doubles_ip_alpha(t1, l1, l2, p)[source]#
fcdmft.solver.uccgf.greens_e_doubles_ip_beta(t1, l1, l2, p)[source]#
fcdmft.solver.uccgf.greens_e_fullvector_ea_uhf(cc, p)[source]#
fcdmft.solver.uccgf.greens_e_fullvector_ip_uhf(cc, p)[source]#
fcdmft.solver.uccgf.greens_e_singles_ea_alpha(t1, t2, l1, l2, p)[source]#
fcdmft.solver.uccgf.greens_e_singles_ea_beta(t1, t2, l1, l2, p)[source]#
fcdmft.solver.uccgf.greens_e_singles_ip_alpha(t1, t2, l1, l2, p)[source]#
fcdmft.solver.uccgf.greens_e_singles_ip_beta(t1, t2, l1, l2, p)[source]#
fcdmft.solver.uccgf.greens_e_vector_ea_uhf(cc, p)[source]#
fcdmft.solver.uccgf.greens_e_vector_ip_uhf(cc, p)[source]#
fcdmft.solver.uccgf.greens_func_multiply(ham, vector, linear_part, **kwargs)[source]#