PC_Weighted_t Derived Type

type, public, abstract, extends(SingleExcitationGenerator_t) :: PC_Weighted_t

Contents

Variables

I_sampler A_sampler weights GAS_spec indexer use_lookup create_lookup last_possible_occupied

Type-Bound Procedures

gen_exc get_pgen init finalize gen_all_excits get_unoccupied

Components

Type	Visibility	Attributes		Name		Initial
type(AliasSampler_1D_t),	public		::	I_sampler			p(I \| i_sg) The probability of picking particle `I` in the supergroup i_sg.
type(AliasSampler_2D_t),	public		::	A_sampler			p(A \| I, i_sg) The probability of picking the hole A after having picked particle I in the supergroup i_sg.
real(kind=dp),	public,	allocatable	::	weights(:,:,:)			The weights w_{A, I, i_sg} for the excitation of I -> A. They are made independent of the determinant by various approximations: For example setting $w_{A, I, i_sg} = \| h_{I, A} + \sum_{R} g_{I, A, R, R} - g_{I, R, R, A} \|$ where $R$ runs over all orbitals instead of only the occupied.
class(GASSpec_t),	public,	allocatable	::	GAS_spec			The GAS specification
type(SuperGroupIndexer_t),	public,	pointer	::	indexer	=>	null()	The Supergroup indexer. This is only a pointer because components cannot be targets otherwise. :-(
logical,	public		::	use_lookup	=	.false.	Use a lookup for the supergroup index in global_det_data.
logical,	public		::	create_lookup	=	.false.
integer(kind=n_int),	private		::	last_possible_occupied			The last element of the ilut array has some elements which are not used, if the number of spinorbitals is not a multiple of bitsize_n_int. To correctly zero them this bitmask is 1 wherever a determinant could be occupied in the last element, and 0 otherwise.

Type-Bound Procedures

procedure(BoundGenExc_t), public, deferred :: gen_exc

subroutine BoundGenExc_t(this, nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, part_type) Prototype

Arguments

Type	Intent	Optional	Attributes		Name
class(ExcitationGenerator_t),	intent(inout)			::	this
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(out)			::	nJ(nel)
integer(kind=n_int),	intent(out)			::	ilutJ(0:NifTot)
integer,	intent(in)			::	exFlag
integer,	intent(out)			::	ic
integer,	intent(out)			::	ex(2,maxExcit)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pGen
real(kind=dp),	intent(out)			::	hel
type(excit_gen_store_type),	intent(inout),		target	::	store
integer,	intent(in),	optional		::	part_type

procedure(BoundGetPgen_t), public, deferred :: get_pgen

function BoundGetPgen_t(this, nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2) Prototype

Arguments

Type	Intent	Optional	Attributes		Name
class(ExcitationGenerator_t),	intent(inout)			::	this
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(in)			::	ex(2,maxExcit)
integer,	intent(in)			::	ic
integer,	intent(in)			::	ClassCount2(ScratchSize)
integer,	intent(in)			::	ClassCountUnocc2(ScratchSize)

Return Value real(kind=dp)

procedure, public :: init

private subroutine init(this, GAS_spec, use_lookup, create_lookup)

Arguments

Type	Intent	Optional	Attributes		Name
class(PC_Weighted_t),	intent(inout)			::	this
class(GASSpec_t),	intent(in)			::	GAS_spec
logical,	intent(in)			::	use_lookup
logical,	intent(in)			::	create_lookup

procedure, public :: finalize

private subroutine finalize(this)

Arguments

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

procedure, public :: gen_all_excits => gen_all_excits_PC_Weighted_t

private subroutine gen_all_excits_PC_Weighted_t(this, nI, n_excits, det_list)

Arguments

Type	Intent	Optional	Attributes		Name
class(PC_Weighted_t),	intent(in)			::	this
integer,	intent(in)			::	nI(nEl)
integer,	intent(out)			::	n_excits
integer(kind=n_int),	intent(out),		allocatable	::	det_list(:,:)

procedure, private, :: get_unoccupied

private pure subroutine get_unoccupied(this, ilutI, ilut_unoccupied, unoccupied)

Return a bitmask and enumeration of the unoccupied spin orbitals.

Arguments

Type	Intent	Optional	Attributes		Name
class(PC_Weighted_t),	intent(in)			::	this
integer(kind=n_int),	intent(in)			::	ilutI(0:nIfD)
integer(kind=n_int),	intent(out)			::	ilut_unoccupied(0:nIfD)
integer,	intent(out)			::	unoccupied(nBasis-nEl)