guga_pchb_class Module

Uses

Variables

Type	Visibility	Attributes		Name		Initial
type(FCI_PCHB_OptionsUserInput_t),	public,	allocatable	::	FCI_PCHB_user_input
type(FCI_PCHB_options_vals_t),	public,	parameter	::	options_vals	=	FCI_PCHB_options_vals_t()

Derived Types

type, public, extends(GUGABase_t) :: PCHB_t

Components

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_ExcGenerator_t),	private		::	PropVec_sampler

Type-Bound Procedures

procedure, public :: init
procedure, public :: finalize
procedure, public :: pickorbitals_single
procedure, public :: pickorbitals_double
procedure, public :: calc_pgen
procedure, public :: calc_orbital_pgen_contr
procedure, public :: calc_orbital_pgen_contr_start
procedure, public :: calc_orbital_pgen_contr_end

type, public :: FCI_PCHB_options_t

Components

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_options_t),	public		::	prop_vec_pchb

type, public :: FCI_PCHB_options_vals_t

Components

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_options_vals_t),	public		::	prop_vec_pchb	=	PropVec_PCHB_options_vals_t()

type, private :: FCI_PCHB_OptionsUserInput_t

Components

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_OptionsUserInput_t),	public		::	prop_vec_pchb

type, private :: FCI_PCHB_OptionsUserInput_vals_t

Components

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_OptionsUserInput_vals_t),	public		::	prop_vec_pchb	=	PropVec_PCHB_OptionsUserInput_vals_t()

Functions

private function calc_pgen(this, nI, ilutI, csf_i, excitInfo) result(pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(PCHB_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilutI(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
type(ExcitationInformation_t),	intent(in)			::	excitInfo

Return Value real(kind=dp)

public function from_tokens(tokens, use_lookup) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(TokenIterator_t),	intent(inout)			::	tokens
logical,	intent(in)			::	use_lookup	Do a lookup of supergroups

Return Value type(FCI_PCHB_OptionsUserInput_t)

public pure function decide_on_PCHB_options(FCI_PCHB_user_input, loc_nBasis, loc_nEl) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
type(FCI_PCHB_OptionsUserInput_t),	intent(in)			::	FCI_PCHB_user_input
integer,	intent(in)			::	loc_nBasis
integer,	intent(in)			::	loc_nEl

Return Value type(FCI_PCHB_options_t)

Subroutines

private subroutine init(this, options)

Arguments

Type	Intent	Optional	Attributes		Name
class(PCHB_t),	intent(inout)			::	this
type(FCI_PCHB_options_t),	intent(in)			::	options

private subroutine finalize(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(PCHB_t),	intent(inout)			::	this

private subroutine pickorbitals_single(this, nI, ilut, csf_i, excitInfo, pgen)

Arguments

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

private subroutine pickorbitals_double(this, nI, ilut, csf_i, excitInfo, pgen)

Arguments

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

private subroutine calc_orbital_pgen_contr_start(this, nI, ilut, csf_i, occ_orbs, orb_a, orb_pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(PCHB_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	occ_orbs(2)
integer,	intent(in)			::	orb_a
real(kind=dp),	intent(out)			::	orb_pgen

private subroutine calc_orbital_pgen_contr_end(this, nI, ilut, csf_i, occ_orbs, orb_a, orb_pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(PCHB_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	occ_orbs(2)
integer,	intent(in)			::	orb_a
real(kind=dp),	intent(out)			::	orb_pgen

private subroutine calc_orbital_pgen_contr(this, nI, ilut, csf_i, occ_orbs, above_cpt, below_cpt)

Arguments

Type	Intent	Optional	Attributes		Name
class(PCHB_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	occ_orbs(2)
real(kind=dp),	intent(out)			::	above_cpt
real(kind=dp),	intent(out)			::	below_cpt