PC_SinglesFullyWeighted_t Derived Type

type, private, extends(PC_Weighted_t) :: PC_SinglesFullyWeighted_t

Contents

Variables

I_sampler A_sampler weights GAS_spec indexer use_lookup create_lookup

Type-Bound Procedures

init finalize gen_all_excits gen_exc get_pgen

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.

Type-Bound Procedures

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, public :: gen_exc => PC_SinglesFullyWeighted_gen_exc

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

Arguments

Type	Intent	Optional	Attributes		Name
class(PC_SinglesFullyWeighted_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, public :: get_pgen => PC_SinglesFullyWeighted_get_pgen

private function PC_SinglesFullyWeighted_get_pgen(this, nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2) result(p_gen)

Arguments

Type	Intent	Optional	Attributes		Name
class(PC_SinglesFullyWeighted_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)