impurity_models Module

Uses

Contents

Variables

connections ImpuritySites nConnects nImp

Interfaces

sumFunc

Functions

pick_source_el_single_excit pick_random_occ_impurity pick_random_unocc_impurity

Subroutines

setupImpurityExcitgen constructConnections constructBath assignPSingles gen_excit_impurity_model generate_imp_single_excitation generate_imp_double_excitation assign_output_ilut clearImpurityExcitGen

Variables

Type	Visibility	Attributes		Name		Initial
integer,	private,	allocatable	::	connections(:,:)
integer,	private,	allocatable	::	ImpuritySites(:)
integer,	private,	allocatable	::	nConnects(:)
integer,	private		::	nImp

Interfaces

interface

private function sumFunc(i, j, k, l, ilut)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	i
integer,	intent(in)			::	j
integer,	intent(in)			::	k
integer,	intent(in)			::	l
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)

Return Value real(kind=dp)

Functions

private function pick_source_el_single_excit(nI, ilut, iElec, pGen, pool) result(source)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer,	intent(out)			::	iElec
real(kind=dp),	intent(inout)			::	pGen
integer,	intent(out),		allocatable	::	pool(:)

Return Value integer

private function pick_random_occ_impurity(nI, nOccImp) result(i)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(out)			::	nOccImp

Return Value integer

private function pick_random_unocc_impurity(nI, ms, pgen) result(i)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	ms
real(kind=dp),	intent(inout)			::	pgen

Return Value integer

Subroutines

public subroutine setupImpurityExcitgen()

Arguments

None

private subroutine constructConnections()

Arguments

None

private subroutine constructBath()

Arguments

None

private subroutine assignPSingles()

Arguments

None

public subroutine gen_excit_impurity_model(nI, iLut, nJ, ilutnJ, exFlag, IC, ExcitMat, tParity, pgen, HElGen, store, part_type)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	iLut(0:NIfTot)
integer,	intent(out)			::	nJ(nel)
integer(kind=n_int),	intent(out)			::	ilutnJ(0:NIfTot)
integer,	intent(in)			::	exFlag
integer,	intent(out)			::	IC
integer,	intent(out)			::	ExcitMat(2,maxExcit)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(out)			::	pgen
real(kind=dp),	intent(out)			::	HElGen
type(excit_gen_store_type),	intent(inout),		target	::	store
integer,	intent(in),	optional		::	part_type

private subroutine generate_imp_single_excitation(nI, ilut, nJ, ilutnJ, ex, tParity, pGen)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer,	intent(out)			::	nJ(nel)
integer(kind=n_int),	intent(out)			::	ilutnJ(0:NIfTot)
integer,	intent(out)			::	ex(2,2)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(inout)			::	pGen

private subroutine generate_imp_double_excitation(nI, ilut, nJ, ilutnJ, ex, tParity, pGen)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer,	intent(out)			::	nJ(nel)
integer(kind=n_int),	intent(out)			::	ilutnJ(0:NIfTot)
integer,	intent(out)			::	ex(2,2)
logical,	intent(out)			::	tParity
real(kind=dp),	intent(inout)			::	pGen

private subroutine assign_output_ilut(ilut, ilutnJ, i, j, k, l)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer(kind=n_int),	intent(out)			::	ilutnJ(0:NIfTot)
integer,	intent(in)			::	i
integer,	intent(in)			::	j
integer,	intent(in),	optional		::	k
integer,	intent(in),	optional		::	l

public subroutine clearImpurityExcitGen()

Arguments

None