guga_bitRepOps

Uses

- guga_data
- FciMCData
- DetBitOps
- constants
- bit_rep_data
- util_mod
- SystemData
- LoggingData
- sort_mod

Variables

current_csf_i csf_ref

Interfaces

isProperCSF_ilut find_switches encode_matrix_element update_matrix_element encode_excit_info extract_excit_info_indices extract_excit_info encode_excit_info_indices CSF_Info_t

Derived Types

CSF_Info_t

Functions

find_guga_excit_lvl_to_doubles find_guga_excit_lvl identify_excitation assign_excitInfo_values_exact assign_excitInfo_values_single_ex findFirstSwitch findLastSwitch csf_purify get_preceeding_opposites extract_matrix_element count_beta_orbs_ij count_alpha_orbs_ij count_open_orbs_ij getExcitationRangeMask getDeltaB extract_h_element isProperCSF_nI isProperCSF_b isProperCSF_flexible isProperCSF_sys calcB_vector_nI isDouble calcStepvector calcOcc_vector_ilut calcOcc_vector_int calcB_vector_ilut calcB_vector_int getSpatialOccupation convert_guga_to_ni construct_CSF_Info_t eq_CSF_Info_t neq_CSF_Info_t is_compatible extract_stochastic_rdm_ind extract_stochastic_rdm_x0 extract_stochastic_rdm_x1 contract_1_rdm_ind extract_excit_type_rdm extract_excit_lvl_rdm contract_2_rdm_ind extract_rdm_ind encode_excit_info_vec encode_excit_info_scalar extract_excit_info_type extract_excit_info_index calc_remaining_excit_info encode_excit_info_obj

Subroutines

init_guga_bitrep getExcitation_guga find_switches_ilut find_switches_stepvector add_guga_lists write_guga_list write_det_guga encode_matrix_element_real update_matrix_element_real setDeltaB convert_ilut_toNECI transfer_stochastic_rdm_info convert_ilut_toGUGA EncodeBitDet_guga calc_csf_i new_CSF_Info_t fill_csf_i encode_stochastic_rdm_info extract_stochastic_rdm_info encode_stochastic_rdm_ind encode_stochastic_rdm_x0 encode_stochastic_rdm_x1 extract_1_rdm_ind encode_excit_typ_rdm encode_excit_lvl_rdm extract_2_rdm_ind encode_rdm_ind encode_excit_info_type encode_excit_info_indices_vec encode_excit_info_indices_scalar extract_excit_info_indices_vec extract_excit_info_indices_scalar extract_excit_info_scalar extract_excit_info_vector extract_excit_info_obj

Variables

Type	Visibility	Attributes		Name		Initial
type(CSF_Info_t),	public		::	current_csf_i			Information about the current CSF, similar to ilut and nI.
type(CSF_Info_t),	public,	allocatable	::	csf_ref(:)			Information about the reference determinant of every run.

Interfaces

public interface isProperCSF_ilut

private pure function isProperCSF_b(ilut) result(flag)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)

Return Value logical

private function isProperCSF_sys(ilut, sysFlag, t_print_in) result(flag)

Arguments

Type	Intent	Optional		Name
integer(kind=n_int),	intent(in)		::	ilut(0:GugaBits%len_tot)
logical,	intent(in)		::	sysFlag
logical,	intent(in),	optional	::	t_print_in

Return Value logical

public interface find_switches

private subroutine find_switches_ilut(ilut, ind, lower, upper)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(in)	::	ilut(0:GugaBits%len_tot)
integer,	intent(in)	::	ind
integer,	intent(out)	::	lower
integer,	intent(out)	::	upper

private subroutine find_switches_stepvector(csf_i, ind, lower, upper)

Arguments

Type	Intent		Name
type(CSF_Info_t),	intent(in)	::	csf_i
integer,	intent(in)	::	ind
integer,	intent(out)	::	lower
integer,	intent(out)	::	upper

public interface encode_matrix_element

private pure subroutine encode_matrix_element_real(ilut, mat_ele, mat_type)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(inout)	::	ilut(0:GugaBits%len_tot)
real(kind=dp),	intent(in)	::	mat_ele
integer,	intent(in)	::	mat_type

public interface update_matrix_element

private subroutine update_matrix_element_real(ilut, mat_ele, mat_type)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(inout)	::	ilut(0:GugaBits%len_tot)
real(kind=dp),	intent(in)	::	mat_ele
integer,	intent(in)	::	mat_type

public interface encode_excit_info

private function encode_excit_info_scalar(typ, a, i, b, j) result(excit_info_int)

Arguments

Type	Intent		Name
integer,	intent(in)	::	typ
integer,	intent(in)	::	a
integer,	intent(in)	::	i
integer,	intent(in)	::	b
integer,	intent(in)	::	j

Return Value integer(kind=int64)

private function encode_excit_info_obj(excitInfo) result(excit_info_int)

Arguments

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

Return Value integer(kind=int64)

private function encode_excit_info_vec(typ, inds) result(excit_info_int)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	typ
integer,	intent(in)			::	inds(4)

Return Value integer(kind=int64)

public interface extract_excit_info_indices

private subroutine extract_excit_info_indices_vec(excit_info_int, inds)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(in)			::	excit_info_int
integer,	intent(out)			::	inds(4)

private subroutine extract_excit_info_indices_scalar(excit_info_int, a, i, b, j)

Arguments

Type	Intent		Name
integer(kind=int64),	intent(in)	::	excit_info_int
integer,	intent(out)	::	a
integer,	intent(out)	::	i
integer,	intent(out)	::	b
integer,	intent(out)	::	j

public interface extract_excit_info

private subroutine extract_excit_info_scalar(excit_info_int, typ, a, i, b, j)

Arguments

Type	Intent		Name
integer(kind=int64),	intent(in)	::	excit_info_int
integer,	intent(out)	::	typ
integer,	intent(out)	::	a
integer,	intent(out)	::	i
integer,	intent(out)	::	b
integer,	intent(out)	::	j

private subroutine extract_excit_info_vector(excit_info_int, typ, inds)

Arguments

Type	Intent		Name
integer(kind=int64),	intent(in)	::	excit_info_int
integer,	intent(out)	::	typ
integer,	intent(out)	::	inds(4)

private subroutine extract_excit_info_obj(excit_info_int, excitInfo)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(in)			::	excit_info_int
type(ExcitationInformation_t),	intent(out)			::	excitInfo

public interface encode_excit_info_indices

private subroutine encode_excit_info_indices_vec(excit_info_int, inds)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(inout)			::	excit_info_int
integer,	intent(in)			::	inds(4)

private subroutine encode_excit_info_indices_scalar(excit_info_int, a, i, b, j)

Arguments

Type	Intent		Name
integer(kind=int64),	intent(inout)	::	excit_info_int
integer,	intent(in)	::	a
integer,	intent(in)	::	i
integer,	intent(in)	::	b
integer,	intent(in)	::	j

public interface CSF_Info_t

private pure function construct_CSF_Info_t(ilut) result(csf_i)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)

Return Value type(CSF_Info_t)

Derived Types

type, public :: CSF_Info_t

Components

Type	Visibility	Attributes		Name
integer,	public,	allocatable	::	stepvector(:)
integer,	public,	allocatable	::	Occ_int(:)
integer,	public,	allocatable	::	B_int(:)
real(kind=dp),	public,	allocatable	::	Occ_real(:)
real(kind=dp),	public,	allocatable	::	B_real(:)
real(kind=dp),	public,	allocatable	::	cum_list(:)	also use a fake cum-list of the non-doubly occupied orbital to increase preformance in the picking of orbitals (a)

Constructor

private pure function construct_CSF_Info_t (ilut)

Type-Bound Procedures

procedure , private , :: eq_CSF_Info_t Function
procedure , private , :: neq_CSF_Info_t Function
generic, public :: operator(==) => eq_CSF_Info_t
generic, public :: operator(/=) => neq_CSF_Info_t

Functions

private pure function find_guga_excit_lvl_to_doubles(ilutI, ilutJ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:GugaBits%len_tot)
integer(kind=n_int),	intent(in)			::	ilutJ(0:GugaBits%len_tot)

Return Value integer

public pure function find_guga_excit_lvl(ilutI, ilutJ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:GugaBits%len_tot)
integer(kind=n_int),	intent(in)			::	ilutJ(0:GugaBits%len_tot)

Return Value integer

public pure function identify_excitation(ilutI, ilutJ) result(excitInfo)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:nifd)
integer(kind=n_int),	intent(in)			::	ilutJ(0:nifd)

Return Value type(ExcitationInformation_t)

private pure function assign_excitInfo_values_exact(typ, gen1, gen2, currentGen, firstGen, lastGen, i, j, k, l, fullStart, secondStart, firstEnd, fullEnd, weight, excitLvl, order, order1, overlap, spin_change) result(excitInfo)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	typ
integer,	intent(in)		::	gen1
integer,	intent(in)		::	gen2
integer,	intent(in)		::	currentGen
integer,	intent(in)		::	firstGen
integer,	intent(in)		::	lastGen
integer,	intent(in)		::	i
integer,	intent(in)		::	j
integer,	intent(in)		::	k
integer,	intent(in)		::	l
integer,	intent(in)		::	fullStart
integer,	intent(in)		::	secondStart
integer,	intent(in)		::	firstEnd
integer,	intent(in)		::	fullEnd
integer,	intent(in)		::	weight
integer,	intent(in)		::	excitLvl
real(kind=dp),	intent(in)		::	order
real(kind=dp),	intent(in)		::	order1
integer,	intent(in),	optional	::	overlap
logical,	intent(in),	optional	::	spin_change

Return Value type(ExcitationInformation_t)

private pure function assign_excitInfo_values_single_ex(gen, i, j, fullStart, fullEnd, typ) result(excitInfo)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	gen
integer,	intent(in)		::	i
integer,	intent(in)		::	j
integer,	intent(in)		::	fullStart
integer,	intent(in)		::	fullEnd
integer,	intent(in),	optional	::	typ

Return Value type(ExcitationInformation_t)

public pure function findFirstSwitch(iI, iJ, start, semi) result(orb)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(in)	::	iI(0:GugaBits%len_tot)
integer(kind=n_int),	intent(in)	::	iJ(0:GugaBits%len_tot)
integer,	intent(in)	::	start
integer,	intent(in)	::	semi

Return Value integer

public pure function findLastSwitch(ilutI, ilutJ, semi, ende) result(orb)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(in)	::	ilutI(0:GugaBits%len_tot)
integer(kind=n_int),	intent(in)	::	ilutJ(0:GugaBits%len_tot)
integer,	intent(in)	::	semi
integer,	intent(in)	::	ende

Return Value integer

public function csf_purify(sd_hilbert_space, total_spin, n_el) result(csfs)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(in)	::	sd_hilbert_space(:,:)
integer,	intent(in)	::	total_spin
integer,	intent(in)	::	n_el

Return Value integer(kind=n_int), allocatable, (:,:)

public pure function get_preceeding_opposites(nJ, orb)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nJ(nel)
integer,	intent(in)			::	orb

Return Value real(kind=dp)

public function extract_matrix_element(ilut, mat_type) result(mat_ele)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
integer,	intent(in)			::	mat_type

Return Value real(kind=dp)

public function count_beta_orbs_ij(csf_i, i, j) result(nOpen)

Arguments

Type	Intent		Name
type(CSF_Info_t),	intent(in)	::	csf_i
integer,	intent(in)	::	i
integer,	intent(in)	::	j

Return Value integer

public function count_alpha_orbs_ij(csf_i, i, j) result(nOpen)

Arguments

Type	Intent		Name
type(CSF_Info_t),	intent(in)	::	csf_i
integer,	intent(in)	::	i
integer,	intent(in)	::	j

Return Value integer

public elemental function count_open_orbs_ij(csf_i, i, j)

Arguments

Type	Intent		Name
type(CSF_Info_t),	intent(in)	::	csf_i
integer,	intent(in)	::	i
integer,	intent(in)	::	j

Return Value integer

public function getExcitationRangeMask(i, j) result(mask)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	i
integer,	intent(in)			::	j

Return Value integer(kind=n_int)

public function getDeltaB(ilut) result(deltaB)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)

Return Value integer

public function extract_h_element(ilutG) result(HElement)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutG(0:GugaBits%len_tot)

Return Value real(kind=dp)

public function isProperCSF_nI(nI) result(flag)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nEl)

Return Value logical

private pure function isProperCSF_b(ilut) result(flag)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)

Return Value logical

public pure function isProperCSF_flexible(ilut, spin, num_el) result(flag)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(in)	::	ilut(0:GugaBits%len_tot)
integer,	intent(in)	::	spin
integer,	intent(in)	::	num_el

Return Value logical

private function isProperCSF_sys(ilut, sysFlag, t_print_in) result(flag)

Arguments

Type	Intent	Optional		Name
integer(kind=n_int),	intent(in)		::	ilut(0:GugaBits%len_tot)
logical,	intent(in)		::	sysFlag
logical,	intent(in),	optional	::	t_print_in

Return Value logical

public pure function calcB_vector_nI(nI) result(bVector)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nEl)

Return Value real(kind=dp), (nEl)

public pure function isDouble(nI, iOrb) result(flag)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nEl)
integer,	intent(in)			::	iOrb

Return Value logical

public pure function calcStepvector(ilut) result(stepVector)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_orb)

Return Value integer, (nSpatOrbs)

public pure function calcOcc_vector_ilut(ilut) result(occVector)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_orb)

Return Value real(kind=dp), (nSpatOrbs)

public pure function calcOcc_vector_int(ilut) result(occVector)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_orb)

Return Value integer, (nSpatOrbs)

public pure function calcB_vector_ilut(ilut) result(bVector)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_orb)

Return Value real(kind=dp), (nSpatOrbs)

public pure function calcB_vector_int(ilut) result(bVector)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_orb)

Return Value integer, (nSpatOrbs)

public pure function getSpatialOccupation(ilut, s) result(nOcc)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_orb)
integer,	intent(in)			::	s

Return Value real(kind=dp)

public pure function convert_guga_to_ni(csf, siz) result(nI)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	csf(siz)
integer,	intent(in)			::	siz

Return Value integer, (nel)

private pure function construct_CSF_Info_t(ilut) result(csf_i)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)

Return Value type(CSF_Info_t)

private elemental function eq_CSF_Info_t(csf_i, csf_j) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(CSF_Info_t),	intent(in)			::	csf_i
class(CSF_Info_t),	intent(in)			::	csf_j

Return Value logical

private elemental function neq_CSF_Info_t(csf_i, csf_j) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
class(CSF_Info_t),	intent(in)			::	csf_i
class(CSF_Info_t),	intent(in)			::	csf_j

Return Value logical

public pure function is_compatible(ilut, csf_i) result(res)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i

Return Value logical

public pure function extract_stochastic_rdm_ind(BitIndex, ilut) result(rdm_ind)

Arguments

Type	Intent	Optional	Attributes		Name
type(BitRep_t),	intent(in)			::	BitIndex
integer(kind=n_int),	intent(in)			::	ilut(0:BitIndex%len_tot)

Return Value integer(kind=int_rdm)

public pure function extract_stochastic_rdm_x0(BitIndex, ilut) result(x0)

Arguments

Type	Intent	Optional	Attributes		Name
type(BitRep_t),	intent(in)			::	BitIndex
integer(kind=n_int),	intent(in)			::	ilut(0:BitIndex%len_tot)

Return Value real(kind=dp)

public pure function extract_stochastic_rdm_x1(BitIndex, ilut) result(x1)

Arguments

Type	Intent	Optional	Attributes		Name
type(BitRep_t),	intent(in)			::	BitIndex
integer(kind=n_int),	intent(in)			::	ilut(0:BitIndex%len_tot)

Return Value real(kind=dp)

public pure function contract_1_rdm_ind(i, a, excit_lvl, excit_typ) result(rdm_ind)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	i
integer,	intent(in)		::	a
integer,	intent(in),	optional	::	excit_lvl
integer,	intent(in),	optional	::	excit_typ

Return Value integer(kind=int_rdm)

public pure function extract_excit_type_rdm(rdm_ind) result(excit_typ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int_rdm),	intent(in)			::	rdm_ind

Return Value integer

public pure function extract_excit_lvl_rdm(rdm_ind) result(excit_lvl)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int_rdm),	intent(in)			::	rdm_ind

Return Value integer

public pure function contract_2_rdm_ind(i, j, k, l, excit_lvl, excit_typ) result(ijkl)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	i
integer,	intent(in)		::	j
integer,	intent(in)		::	k
integer,	intent(in)		::	l
integer,	intent(in),	optional	::	excit_lvl
integer,	intent(in),	optional	::	excit_typ

Return Value integer(kind=int_rdm)

public pure function extract_rdm_ind(ilutG) result(rdm_ind)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutG(0:GugaBits%len_tot)

Return Value integer(kind=int_rdm)

private function encode_excit_info_vec(typ, inds) result(excit_info_int)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	typ
integer,	intent(in)			::	inds(4)

Return Value integer(kind=int64)

private function encode_excit_info_scalar(typ, a, i, b, j) result(excit_info_int)

Arguments

Type	Intent		Name
integer,	intent(in)	::	typ
integer,	intent(in)	::	a
integer,	intent(in)	::	i
integer,	intent(in)	::	b
integer,	intent(in)	::	j

Return Value integer(kind=int64)

public pure function extract_excit_info_type(excit_info_int) result(typ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(in)			::	excit_info_int

Return Value integer

private function extract_excit_info_index(excit_info_int, pos) result(ind)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(in)			::	excit_info_int
integer,	intent(in)			::	pos

Return Value integer

private function calc_remaining_excit_info(typ, a, i, b, j) result(excitInfo)

Arguments

Type	Intent		Name
integer,	intent(in)	::	typ
integer,	intent(in)	::	a
integer,	intent(in)	::	i
integer,	intent(in)	::	b
integer,	intent(in)	::	j

Return Value type(ExcitationInformation_t)

private function encode_excit_info_obj(excitInfo) result(excit_info_int)

Arguments

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

Return Value integer(kind=int64)

Subroutines

public subroutine init_guga_bitrep(n_spatial_bits)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_spatial_bits

public subroutine getExcitation_guga(nI, nJ, ex)

Arguments

Type	Intent		Name
integer,	intent(in)	::	nI(nEl)
integer,	intent(in)	::	nJ(nEl)
integer,	intent(out)	::	ex(2,2)

private subroutine find_switches_ilut(ilut, ind, lower, upper)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(in)	::	ilut(0:GugaBits%len_tot)
integer,	intent(in)	::	ind
integer,	intent(out)	::	lower
integer,	intent(out)	::	upper

private subroutine find_switches_stepvector(csf_i, ind, lower, upper)

Arguments

Type	Intent		Name
type(CSF_Info_t),	intent(in)	::	csf_i
integer,	intent(in)	::	ind
integer,	intent(out)	::	lower
integer,	intent(out)	::	upper

public subroutine add_guga_lists(nDets1, nDets2, list1, list2)

Arguments

Type	Intent		Name
integer,	intent(inout)	::	nDets1
integer,	intent(in)	::	nDets2
integer(kind=n_int),	intent(inout)	::	list1(0:,1:)
integer(kind=n_int),	intent(inout)	::	list2(0:,1:)

public subroutine write_guga_list(nunit, ilut, n_orbs)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nunit
integer(kind=n_int),	intent(in)		::	ilut(:,:)
integer,	intent(in),	optional	::	n_orbs

public subroutine write_det_guga(nunit, ilut, flag, n_orbs)

Arguments

Type	Intent	Optional		Name
integer,	intent(in)		::	nunit
integer(kind=n_int),	intent(in)		::	ilut(0:)
logical,	intent(in),	optional	::	flag
integer,	intent(in),	optional	::	n_orbs

private pure subroutine encode_matrix_element_real(ilut, mat_ele, mat_type)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(inout)	::	ilut(0:GugaBits%len_tot)
real(kind=dp),	intent(in)	::	mat_ele
integer,	intent(in)	::	mat_type

private subroutine update_matrix_element_real(ilut, mat_ele, mat_type)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(inout)	::	ilut(0:GugaBits%len_tot)
real(kind=dp),	intent(in)	::	mat_ele
integer,	intent(in)	::	mat_type

public pure subroutine setDeltaB(deltaB, ilut)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	deltaB
integer(kind=n_int),	intent(inout)			::	ilut(0:GugaBits%len_tot)

public subroutine convert_ilut_toNECI(ilutG, ilutN, HElement)

Arguments

Type	Intent	Optional		Name
integer(kind=n_int),	intent(in)		::	ilutG(0:GugaBits%len_tot)
integer(kind=n_int),	intent(out)		::	ilutN(0:niftot)
real(kind=dp),	intent(out),	optional	::	HElement

public pure subroutine transfer_stochastic_rdm_info(ilutG, ilutN, BitIndex_from, BitIndex_to)

Arguments

Type	Intent	Optional		Name
integer(kind=n_int),	intent(in)		::	ilutG(0:)
integer(kind=n_int),	intent(inout)		::	ilutN(0:)
type(BitRep_t),	intent(in),	optional	::	BitIndex_from
type(BitRep_t),	intent(in),	optional	::	BitIndex_to

public pure subroutine convert_ilut_toGUGA(ilutN, ilutG, HElement, delta_b)

Arguments

Type	Intent	Optional		Name
integer(kind=n_int),	intent(in)		::	ilutN(0:niftot)
integer(kind=n_int),	intent(out)		::	ilutG(0:GugaBits%len_tot)
real(kind=dp),	intent(in),	optional	::	HElement
integer,	intent(in),	optional	::	delta_b

public pure subroutine EncodeBitDet_guga(nI, ilut)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	nI(nEl)
integer(kind=n_int),	intent(out)			::	ilut(0:GugaBits%len_tot)

public pure subroutine calc_csf_i(ilut, step_vector, b_vector, occ_vector)

Arguments

Type	Intent		Name
integer(kind=n_int),	intent(in)	::	ilut(0:niftot)
integer,	intent(out)	::	step_vector(nSpatOrbs)
integer,	intent(out)	::	b_vector(nSpatOrbs)
real(kind=dp),	intent(out)	::	occ_vector(nSpatOrbs)

public elemental subroutine new_CSF_Info_t(n_spat_orbs, csf_i)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_spat_orbs
type(CSF_Info_t),	intent(out)			::	csf_i

public pure subroutine fill_csf_i(ilut, csf_i)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:GugaBits%len_tot)
type(CSF_Info_t),	intent(inout)			::	csf_i

public pure subroutine encode_stochastic_rdm_info(BitIndex, ilut, rdm_ind, x0, x1)

Arguments

Type	Intent		Name
type(BitRep_t),	intent(in)	::	BitIndex
integer(kind=n_int),	intent(inout)	::	ilut(0:BitIndex%len_tot)
integer(kind=int_rdm),	intent(in)	::	rdm_ind
real(kind=dp),	intent(in)	::	x0
real(kind=dp),	intent(in)	::	x1

public pure subroutine extract_stochastic_rdm_info(BitIndex, ilut, rdm_ind, x0, x1)

Arguments

Type	Intent		Name
type(BitRep_t),	intent(in)	::	BitIndex
integer(kind=n_int),	intent(in)	::	ilut(0:BitIndex%len_tot)
integer(kind=int_rdm),	intent(out)	::	rdm_ind
real(kind=dp),	intent(out)	::	x0
real(kind=dp),	intent(out)	::	x1

public pure subroutine encode_stochastic_rdm_ind(BitIndex, ilut, rdm_ind)

Arguments

Type	Intent		Name
type(BitRep_t),	intent(in)	::	BitIndex
integer(kind=n_int),	intent(inout)	::	ilut(0:BitIndex%len_tot)
integer(kind=int_rdm),	intent(in)	::	rdm_ind

public pure subroutine encode_stochastic_rdm_x0(BitIndex, ilut, x0)

Arguments

Type	Intent		Name
type(BitRep_t),	intent(in)	::	BitIndex
integer(kind=n_int),	intent(inout)	::	ilut(0:BitIndex%len_tot)
real(kind=dp),	intent(in)	::	x0

public pure subroutine encode_stochastic_rdm_x1(BitIndex, ilut, x1)

Arguments

Type	Intent		Name
type(BitRep_t),	intent(in)	::	BitIndex
integer(kind=n_int),	intent(inout)	::	ilut(0:BitIndex%len_tot)
real(kind=dp),	intent(in)	::	x1

public pure subroutine extract_1_rdm_ind(rdm_ind, i, a, excit_lvl, excit_typ)

Arguments

Type	Intent	Optional		Name
integer(kind=int_rdm),	intent(in)		::	rdm_ind
integer,	intent(out)		::	i
integer,	intent(out)		::	a
integer,	intent(out),	optional	::	excit_lvl
integer,	intent(out),	optional	::	excit_typ

private pure subroutine encode_excit_typ_rdm(rdm_ind, excit_typ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int_rdm),	intent(inout)			::	rdm_ind
integer,	intent(in)			::	excit_typ

private pure subroutine encode_excit_lvl_rdm(rdm_ind, excit_lvl)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int_rdm),	intent(inout)			::	rdm_ind
integer,	intent(in)			::	excit_lvl

public pure subroutine extract_2_rdm_ind(ijkl, i, j, k, l, ij_out, kl_out, excit_lvl, excit_typ)

Arguments

Type	Intent	Optional		Name
integer(kind=int_rdm),	intent(in)		::	ijkl
integer,	intent(out)		::	i
integer,	intent(out)		::	j
integer,	intent(out)		::	k
integer,	intent(out)		::	l
integer(kind=int_rdm),	intent(out),	optional	::	ij_out
integer(kind=int_rdm),	intent(out),	optional	::	kl_out
integer,	intent(out),	optional	::	excit_lvl
integer,	intent(out),	optional	::	excit_typ

public pure subroutine encode_rdm_ind(ilutG, rdm_ind)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(inout)			::	ilutG(0:GugaBits%len_tot)
integer(kind=int_rdm),	intent(in)			::	rdm_ind

public subroutine encode_excit_info_type(excit_info_int, typ)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(inout)			::	excit_info_int
integer,	intent(in)			::	typ

private subroutine encode_excit_info_indices_vec(excit_info_int, inds)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(inout)			::	excit_info_int
integer,	intent(in)			::	inds(4)

private subroutine encode_excit_info_indices_scalar(excit_info_int, a, i, b, j)

Arguments

Type	Intent		Name
integer(kind=int64),	intent(inout)	::	excit_info_int
integer,	intent(in)	::	a
integer,	intent(in)	::	i
integer,	intent(in)	::	b
integer,	intent(in)	::	j

private subroutine extract_excit_info_indices_vec(excit_info_int, inds)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(in)			::	excit_info_int
integer,	intent(out)			::	inds(4)

private subroutine extract_excit_info_indices_scalar(excit_info_int, a, i, b, j)

Arguments

Type	Intent		Name
integer(kind=int64),	intent(in)	::	excit_info_int
integer,	intent(out)	::	a
integer,	intent(out)	::	i
integer,	intent(out)	::	b
integer,	intent(out)	::	j

private subroutine extract_excit_info_scalar(excit_info_int, typ, a, i, b, j)

Arguments

Type	Intent		Name
integer(kind=int64),	intent(in)	::	excit_info_int
integer,	intent(out)	::	typ
integer,	intent(out)	::	a
integer,	intent(out)	::	i
integer,	intent(out)	::	b
integer,	intent(out)	::	j

private subroutine extract_excit_info_vector(excit_info_int, typ, inds)

Arguments

Type	Intent		Name
integer(kind=int64),	intent(in)	::	excit_info_int
integer,	intent(out)	::	typ
integer,	intent(out)	::	inds(4)

private subroutine extract_excit_info_obj(excit_info_int, excitInfo)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int64),	intent(in)			::	excit_info_int
type(ExcitationInformation_t),	intent(out)			::	excitInfo

guga_bitRepOps Module

Contents

Uses

Contents

Variables

Interfaces

public interface isProperCSF_ilut

private pure function isProperCSF_b(ilut) result(flag)

Arguments

Return Value logical

private function isProperCSF_sys(ilut, sysFlag, t_print_in) result(flag)

Arguments

Return Value logical

public interface find_switches

private subroutine find_switches_ilut(ilut, ind, lower, upper)

Arguments

private subroutine find_switches_stepvector(csf_i, ind, lower, upper)

Arguments

public interface encode_matrix_element

private pure subroutine encode_matrix_element_real(ilut, mat_ele, mat_type)

Arguments

public interface update_matrix_element

private subroutine update_matrix_element_real(ilut, mat_ele, mat_type)

Arguments

public interface encode_excit_info

private function encode_excit_info_scalar(typ, a, i, b, j) result(excit_info_int)

Arguments

Return Value integer(kind=int64)

private function encode_excit_info_obj(excitInfo) result(excit_info_int)

Arguments

Return Value integer(kind=int64)

private function encode_excit_info_vec(typ, inds) result(excit_info_int)

Arguments

Return Value integer(kind=int64)

public interface extract_excit_info_indices

private subroutine extract_excit_info_indices_vec(excit_info_int, inds)

Arguments

private subroutine extract_excit_info_indices_scalar(excit_info_int, a, i, b, j)

Arguments

public interface extract_excit_info

private subroutine extract_excit_info_scalar(excit_info_int, typ, a, i, b, j)

Arguments

private subroutine extract_excit_info_vector(excit_info_int, typ, inds)

Arguments

private subroutine extract_excit_info_obj(excit_info_int, excitInfo)

Arguments

public interface encode_excit_info_indices

private subroutine encode_excit_info_indices_vec(excit_info_int, inds)

Arguments

private subroutine encode_excit_info_indices_scalar(excit_info_int, a, i, b, j)

Arguments

public interface CSF_Info_t

private pure function construct_CSF_Info_t(ilut) result(csf_i)

Arguments

Return Value type(CSF_Info_t)

Derived Types

type, public :: CSF_Info_t

Components

Constructor

Type-Bound Procedures

Functions

private pure function find_guga_excit_lvl_to_doubles(ilutI, ilutJ)

Arguments

Return Value integer

public pure function find_guga_excit_lvl(ilutI, ilutJ)

Arguments

Return Value integer

public pure function identify_excitation(ilutI, ilutJ) result(excitInfo)

Arguments

Return Value type(ExcitationInformation_t)

private pure function assign_excitInfo_values_exact(typ, gen1, gen2, currentGen, firstGen, lastGen, i, j, k, l, fullStart, secondStart, firstEnd, fullEnd, weight, excitLvl, order, order1, overlap, spin_change) result(excitInfo)

Arguments

Return Value type(ExcitationInformation_t)

private pure function assign_excitInfo_values_single_ex(gen, i, j, fullStart, fullEnd, typ) result(excitInfo)

Arguments

Return Value type(ExcitationInformation_t)

public pure function findFirstSwitch(iI, iJ, start, semi) result(orb)

Arguments

Return Value integer

public pure function findLastSwitch(ilutI, ilutJ, semi, ende) result(orb)