guga_pchb_excitgen Module

Uses

Contents

Variables

pchb_sampler

Functions

calc_pgen_guga_pchb

Subroutines

init_guga_pchb_excitgen finalize_pchb_excitgen_guga pick_orbitals_pure_uniform_singles pick_orbitals_double_pchb calc_orbital_pgen_contr_pchb calc_orbital_pgen_contr_start_pchb calc_orbital_pgen_contr_end_pchb

Variables

Type	Visibility	Attributes		Name		Initial
type(GugaAliasSampler_t),	private,	allocatable	::	pchb_sampler

Functions

public function calc_pgen_guga_pchb(ilutI, csf_i, ilutJ, excitInfo) result(pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	ilutJ(GugaBits%len_tot)
type(ExcitationInformation_t),	intent(in),	optional		::	excitInfo

Return Value real(kind=dp)

Subroutines

public subroutine init_guga_pchb_excitgen()

Arguments

None

public subroutine finalize_pchb_excitgen_guga()

Arguments

None

public subroutine pick_orbitals_pure_uniform_singles(ilut, nI, csf_i, excitInfo, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
integer,	intent(in)			::	nI(nel)
type(CSF_Info_t),	intent(in)			::	csf_i
type(ExcitationInformation_t),	intent(out)			::	excitInfo
real(kind=dp),	intent(out)			::	pgen

public subroutine pick_orbitals_double_pchb(ilut, nI, csf_i, excitInfo, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
integer,	intent(in)			::	nI(nel)
type(CSF_Info_t),	intent(in)			::	csf_i
type(ExcitationInformation_t),	intent(out)			::	excitInfo
real(kind=dp),	intent(out)			::	pgen

public pure subroutine calc_orbital_pgen_contr_pchb(csf_i, occ_orbs, cpt_a, cpt_b)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	occ_orbs(2)
real(kind=dp),	intent(out)			::	cpt_a
real(kind=dp),	intent(out)			::	cpt_b

public pure subroutine calc_orbital_pgen_contr_start_pchb(csf_i, occ_orbs, a, orb_pgen)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	occ_orbs(2)
integer,	intent(in)			::	a
real(kind=dp),	intent(out)			::	orb_pgen

public pure subroutine calc_orbital_pgen_contr_end_pchb(csf_i, occ_orbs, a, orb_pgen)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	occ_orbs(2)
integer,	intent(in)			::	a
real(kind=dp),	intent(out)			::	orb_pgen