guga_main Module

Uses

Contents

Functions

test_increase_on_loc increase_ex_levl

Subroutines

generate_excitation_guga createStochasticExcitation_single createStochasticExcitation_double

Functions

private function test_increase_on_loc(loc_elec, loc_orb, ic) result(flag)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	loc_elec
integer,	intent(in)			::	loc_orb
integer,	intent(in)			::	ic

Return Value logical

private function increase_ex_levl(csf_i, excitInfo) result(flag)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
type(ExcitationInformation_t),	intent(in)			::	excitInfo

Return Value logical

Subroutines

public subroutine generate_excitation_guga(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 createStochasticExcitation_single(ilut, nI, csf_i, exc, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
integer,	intent(in)			::	nI(nel)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(out)			::	exc(0:nifguga)
real(kind=dp),	intent(out)			::	pgen

public subroutine createStochasticExcitation_double(ilut, nI, csf_i, excitation, pgen, excit_typ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
integer,	intent(in)			::	nI(nel)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(out)			::	excitation(0:nifguga)
real(kind=dp),	intent(out)			::	pgen
integer,	intent(out)			::	excit_typ(2)