gasci_discarding Module

Uses

Contents

Derived Types

GAS_DiscardingGenerator_t

Functions

get_pgen

Subroutines

gen_exc init finalize gen_all_excits

Derived Types

type, public, extends(ExcitationGenerator_t) :: GAS_DiscardingGenerator_t

Components

Type	Visibility	Attributes		Name		Initial
type(PCHB_FCI_excit_generator_t),	private		::	FCI_generator
class(GASSpec_t),	private,	allocatable	::	GAS_spec

Type-Bound Procedures

procedure , public :: init Subroutine
procedure , public :: finalize Subroutine
procedure , public :: gen_exc Subroutine
procedure , public :: get_pgen Function
procedure , public :: gen_all_excits Subroutine

Functions

private function get_pgen(this, nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2) result(pgen)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_DiscardingGenerator_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)

Subroutines

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

This GAS excitation generator just uses a FCI excitation generator and discards excitations which are not in the GAS space.

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_DiscardingGenerator_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

private subroutine init(this, GAS_spec)

Arguments

Type	Intent	Optional	Attributes		Name
class(GAS_DiscardingGenerator_t),	intent(inout)			::	this
class(GASSpec_t),	intent(in)			::	GAS_spec

private subroutine finalize(this)

Arguments

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

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

Arguments

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