guga_prop_vec_pchb_singles_main Module

Uses

Variables

Type	Visibility	Attributes		Name		Initial
real(kind=dp),	public		::	scale_down_exch_singles	=	1._dp
type(PropVec_PCHB_SinglesOptions_vals_t),	private,	parameter	::	option_vals	=	PropVec_PCHB_SinglesOptions_vals_t()

Derived Types

type, private, extends(EnumBase_t) :: PropVec_PCHB_SinglesAlgorithm_t

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	val
character(len=9),	public		::	str

Type-Bound Procedures

generic, public :: operator(==) => eq_EnumBase_t
generic, public :: operator(/=) => neq_EnumBase_t
procedure, public :: to_str => to_str_algorithm

type, private :: PropVec_PCHB_SinglesAlgorithm_vals_t

Components

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_SinglesAlgorithm_t),	public		::	UNIF_UNIF	=	PropVec_PCHB_SinglesAlgorithm_t(1, 'UNIF:UNIF')
type(PropVec_PCHB_SinglesAlgorithm_t),	public		::	FULL_FULL	=	PropVec_PCHB_SinglesAlgorithm_t(2, 'FULL:FULL')
type(PropVec_PCHB_SinglesAlgorithm_t),	public		::	UNIF_FULL	=	PropVec_PCHB_SinglesAlgorithm_t(3, 'UNIF:FULL')
type(PropVec_PCHB_SinglesAlgorithm_t),	public		::	UNIF_XNEW	=	PropVec_PCHB_SinglesAlgorithm_t(4, 'UNIF:XNEW')

Type-Bound Procedures

procedure, public, nopass :: from_str => alg_from_str

type, public :: PropVec_PCHB_SinglesOptions_t

Components

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_SinglesAlgorithm_t),	public		::	algorithm
type(PropVec_PCHB_SinglesWeighting_t),	public		::	weighting

Type-Bound Procedures

procedure, public :: is_valid
procedure, public :: to_str => to_str_singles

type, public :: PropVec_PCHB_SinglesOptions_vals_t

Components

Type	Visibility	Attributes		Name		Initial
type(PropVec_PCHB_SinglesAlgorithm_vals_t),	public		::	algorithm	=	PropVec_PCHB_SinglesAlgorithm_vals_t()
type(PropVec_PCHB_SinglesWeighting_vals_t),	public		::	weighting	=	PropVec_PCHB_SinglesWeighting_vals_t()

type, private, extends(SinglesGUGABase_t) :: PropVec_UniformExcGenerator_t

The precomputed PropVec uniform excitation generator

Components

Type	Visibility	Attributes		Name		Initial
class(AlsoGUGA_PropertyIndexer_t),	private,	allocatable	::	indexer
logical,	public		::	use_lookup	=	.false.	Use a lookup for the prop_vec index in global_det_data.
logical,	public		::	create_lookup	=	.false.	Create and manage! the prop_vec index lookup in global_det_data.
integer(kind=n_int),	private,	allocatable	::	allowed_holes(:,:,:)			Bitmask for the allowed holes for a single excitation
integer,	private		::	L_spat_bits	=	-1	The number of integer(n_int) numbers to store information about spatial orbitals as bitmask

Type-Bound Procedures

procedure, public :: init => init_PropVec_UniformExcGenerator_t
procedure, public :: finalize => PropVec_singles_uniform_finalize
procedure, private :: get_valid_orbs
procedure, public :: calc_pgen => calc_pgen_uniform_singles
procedure, public :: pickOrbitals => pickOrbitals_single

type, private, abstract, extends(SinglesGUGABase_t) :: PropVec_Weighted_t

The precomputed PropVec uniform excitation generator

Components

Type	Visibility	Attributes		Name		Initial
class(AlsoGUGA_PropertyIndexer_t),	private,	allocatable	::	indexer
logical,	public		::	use_lookup	=	.false.	Use a lookup for the prop_vec index in global_det_data.
logical,	public		::	create_lookup	=	.false.	Create and manage! the prop_vec index lookup in global_det_data.
type(AliasSampler_1D_t),	private		::	I_sampler			The shape is (n_prop_vec) -> 2 * nSpatOrbs Read more…
type(AliasSampler_2D_t),	private		::	A_sampler			The shape is (nSpatOrbs, n_prop_vec) -> 2 * nSpatOrbs Read more…
procedure(get_weight_t),	private,	pointer, nopass	::	get_weight	=>	null()
type(UnoccupiedGetter_t),	private		::	unoccupied

Type-Bound Procedures

procedure(SinglesPickOrbitals_t), public, deferred :: pickOrbitals
procedure(SinglesCalcPgen_t), public, deferred :: calc_pgen
procedure, public :: init => init_PropVec_Weighted_t
procedure, public :: finalize => finalize_PropVec_Weighted_t

type, private, extends(PropVec_Weighted_t) :: SinglesPropVec_FullFull_t

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	use_lookup	=	.false.	Use a lookup for the prop_vec index in global_det_data.
logical,	public		::	create_lookup	=	.false.	Create and manage! the prop_vec index lookup in global_det_data.

Type-Bound Procedures

procedure, public :: init => init_PropVec_Weighted_t
procedure, public :: finalize => finalize_PropVec_Weighted_t
procedure, public :: calc_pgen => calc_pgen_FullFull
procedure, public :: pickOrbitals => pickOrbitals_FullFull

type, private, extends(PropVec_Weighted_t) :: SinglesPropVec_UnifFull_t

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	use_lookup	=	.false.	Use a lookup for the prop_vec index in global_det_data.
logical,	public		::	create_lookup	=	.false.	Create and manage! the prop_vec index lookup in global_det_data.

Type-Bound Procedures

procedure, public :: init => init_PropVec_Weighted_t
procedure, public :: finalize => finalize_PropVec_Weighted_t
procedure, public :: calc_pgen => calc_pgen_UnifFull
procedure, public :: pickOrbitals => pickOrbitals_UnifFull

type, private, extends(SinglesGUGABase_t) :: UnifXnew_t

The precomputed PropVec uniform excitation generator

Components

Type	Visibility	Attributes		Name		Initial
class(AlsoGUGA_PropertyIndexer_t),	private,	allocatable	::	indexer
logical,	public		::	use_lookup	=	.false.
logical,	public		::	create_lookup	=	.false.
type(AliasSampler_3D_t),	private		::	A_sampler			The shape is (nSpatOrbs: i, stepvector: i, n_prop_vec: i_sg) -> 2 * nSpatOrbs
procedure(get_weight_t),	private,	pointer, nopass	::	get_weight	=>	null()
type(UnoccupiedGetter_t),	private		::	unoccupied

Type-Bound Procedures

procedure, public :: init => init_UnifXnew_t
procedure, public :: finalize => finalize_UnifXnew_t
procedure, public :: pickOrbitals => pickOrbitals_UnifXnew_t
procedure, public :: calc_pgen => calc_pgen_UnifXnew_t

Functions

private elemental function is_valid(this)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_SinglesOptions_t),	intent(in)			::	this

Return Value logical

private pure function symmetry_allowed(exc)

Arguments

Type	Intent	Optional	Attributes		Name
type(Excite_1_t),	intent(in)			::	exc

Return Value logical

private function get_valid_orbs(this, csf_i, src_orb) result(valid_orbs)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_UniformExcGenerator_t),	intent(in)			::	this
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	src_orb

Return Value integer, allocatable, (:)

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

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_UniformExcGenerator_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)

private elemental function alg_from_str(str) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	str

Return Value type(PropVec_PCHB_SinglesAlgorithm_t)

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

Arguments

Type	Intent	Optional	Attributes		Name
class(SinglesPropVec_FullFull_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)

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

Arguments

Type	Intent	Optional	Attributes		Name
class(SinglesPropVec_UnifFull_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)

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

Arguments

Type	Intent	Optional	Attributes		Name
class(UnifXnew_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)

private pure function to_str_algorithm(algorithm) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_SinglesAlgorithm_t),	intent(in)			::	algorithm

Return Value character(len=9)

private pure function to_str_singles(singles_options) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_PCHB_SinglesOptions_t),	intent(in)			::	singles_options

Return Value character(len=:), allocatable

Subroutines

public subroutine allocate_and_init(indexer, options, use_lookup, create_lookup, generator)

Arguments

Type	Intent	Optional	Attributes		Name
class(AlsoGUGA_PropertyIndexer_t),	intent(in)			::	indexer
type(PropVec_PCHB_SinglesOptions_t),	intent(in)			::	options
logical,	intent(in)			::	use_lookup
logical,	intent(in)			::	create_lookup
class(SinglesGUGABase_t),	intent(inout),		allocatable	::	generator

private subroutine init_PropVec_UniformExcGenerator_t(this, indexer, use_lookup, create_lookup)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_UniformExcGenerator_t),	intent(inout)			::	this
class(AlsoGUGA_PropertyIndexer_t),	intent(in)			::	indexer
logical,	intent(in)			::	use_lookup
logical,	intent(in)			::	create_lookup

private subroutine PropVec_singles_uniform_finalize(this)

Arguments

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

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

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_UniformExcGenerator_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 init_PropVec_Weighted_t(this, weighting, indexer, use_lookup, create_lookup)

Arguments

Type	Intent	Optional	Attributes		Name
class(PropVec_Weighted_t),	intent(inout)			::	this
type(PropVec_PCHB_SinglesWeighting_t),	intent(in)			::	weighting
class(AlsoGUGA_PropertyIndexer_t),	intent(in)			::	indexer
logical,	intent(in)			::	use_lookup
logical,	intent(in)			::	create_lookup

private subroutine finalize_PropVec_Weighted_t(this)

Arguments

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

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

Arguments

Type	Intent	Optional	Attributes		Name
class(SinglesPropVec_FullFull_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_UnifFull(this, nI, ilut, csf_i, excitInfo, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(SinglesPropVec_UnifFull_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 init_UnifXnew_t(this, weighting, indexer, use_lookup, create_lookup, scale_down)

Arguments

Type	Intent	Optional	Attributes		Name
class(UnifXnew_t),	intent(inout)			::	this
type(PropVec_PCHB_SinglesWeighting_t),	intent(in)			::	weighting
class(AlsoGUGA_PropertyIndexer_t),	intent(in)			::	indexer
logical,	intent(in)			::	use_lookup
logical,	intent(in)			::	create_lookup
real(kind=dp),	intent(in)			::	scale_down	Scale down the “exchange” single excitations

private subroutine finalize_UnifXnew_t(this)

Arguments

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

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

Arguments

Type	Intent	Optional	Attributes		Name
class(UnifXnew_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