excit_gen_5 Module

Contents

Functions

calc_pgen_4ind_weighted2 pick_a_orb

Subroutines

gen_excit_4ind_weighted2 gen_double_4ind_ex2 gen_a_orb_cum_list pgen_select_a_orb

Functions

public function calc_pgen_4ind_weighted2(nI, ilutI, ex, ic) result(pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nel)
integer(kind=n_int),	intent(in)			::	ilutI(0:NIfTot)
integer,	intent(in)			::	ex(2,2)
integer,	intent(in)			::	ic

Return Value real(kind=dp)

public function pick_a_orb(ilut, src, iSpn, cpt, cum_sum, cum_arr) result(orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NifTot)
integer,	intent(in)			::	src(2)
integer,	intent(in)			::	iSpn
real(kind=dp),	intent(out)			::	cpt
real(kind=dp),	intent(out)			::	cum_sum
real(kind=dp),	intent(inout)			::	cum_arr(nbasis)

Return Value integer

Subroutines

public subroutine gen_excit_4ind_weighted2(nI, ilutI, nJ, ilutJ, exFlag, IC, ExcitMat, tParity, pGen, HElGen, store, part_type)

An API interfacing function for generate_excitation to the rest of NECI:

Arguments

Type	Intent	Optional	Attributes		Name
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)			::	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

public subroutine gen_double_4ind_ex2(nI, ilutI, nJ, ilutJ, ex, par, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
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(out)			::	ex(2,maxExcit)
logical,	intent(out)			::	par
real(kind=dp),	intent(out)			::	pgen

public subroutine gen_a_orb_cum_list(ilut, src, iSpn, cum_arr)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer,	intent(in)			::	src(2)
integer,	intent(in)			::	iSpn
real(kind=dp),	intent(out)			::	cum_arr(nbasis)

public subroutine pgen_select_a_orb(ilut, src, orb, iSpn, cpt, cum_sum, cum_arr, first)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:NIfTot)
integer,	intent(in)			::	src(2)
integer,	intent(in)			::	orb
integer,	intent(in)			::	iSpn
real(kind=dp),	intent(out)			::	cpt
real(kind=dp),	intent(out)			::	cum_sum
real(kind=dp),	intent(inout)			::	cum_arr(nbasis)
logical,	intent(in)			::	first