guga_rdm Module

Uses

Contents

Interfaces

conjugate_rdm_ind

Functions

conjugate_rdm_ind_vec conjugate_rdm_ind_scalar contract_molcas_1_rdm_index contract_molcas_2_rdm_index molcas_sign pure_rdm_ind combine_x0_x1 generator_sign

Subroutines

Interfaces

public interface conjugate_rdm_ind

private pure function conjugate_rdm_ind_vec(rdm_ind, order) result(conj_rdm_ind)

Arguments

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

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

private pure function conjugate_rdm_ind_scalar(rdm_ind, order) result(conj_rdm_ind)

Arguments

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

Return Value integer(kind=int_rdm)

Functions

private pure function conjugate_rdm_ind_vec(rdm_ind, order) result(conj_rdm_ind)

Arguments

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

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

private pure function conjugate_rdm_ind_scalar(rdm_ind, order) result(conj_rdm_ind)

Arguments

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

Return Value integer(kind=int_rdm)

public pure function contract_molcas_1_rdm_index(i, j) result(ij)

Arguments

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

Return Value integer

public pure function contract_molcas_2_rdm_index(p, q, r, s) result(pqrs)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	p
integer,	intent(in)			::	q
integer,	intent(in)			::	r
integer,	intent(in)			::	s

Return Value integer

private elemental function molcas_sign(p, q, r, s) result(sgn)

Gives me the sign to fill the anti-symmetric molcas RDM with

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	p
integer,	intent(in)			::	q
integer,	intent(in)			::	r
integer,	intent(in)			::	s

Return Value real(kind=dp)

public elemental function pure_rdm_ind(rdm_ind) result(pure_ind)

Arguments

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

Return Value integer(kind=int_rdm)

public function combine_x0_x1(rdm_ind, x0, x1) result(comb)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int_rdm),	intent(in)			::	rdm_ind
real(kind=dp),	intent(in)			::	x0
real(kind=dp),	intent(in)			::	x1

Return Value real(kind=dp)

public pure function generator_sign(i, j, k, l) result(sgn)

Arguments

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

Return Value real(kind=dp)

Subroutines

public pure subroutine extract_molcas_1_rdm_index(pq, p, q)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	pq
integer,	intent(out)			::	p
integer,	intent(out)			::	q

public pure subroutine extract_molcas_2_rdm_index(pqrs, p, q, r, s, pq_out, rs_out)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	pqrs
integer,	intent(out)			::	p
integer,	intent(out)			::	q
integer,	intent(out)			::	r
integer,	intent(out)			::	s
integer,	intent(out),	optional		::	pq_out
integer,	intent(out),	optional		::	rs_out

public subroutine output_molcas_rdms(rdm_defs, rdm, rdm_trace)

Print spin-free GUGA RDMs directly in Molcas format

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_definitions_t),	intent(in)			::	rdm_defs	Type contanining the number of RDMs sampled and which states contribute to each RDM.
type(rdm_list_t),	intent(in)			::	rdm	Stores RDMs as 1D lists whose elements can be accessed through a hash table.
real(kind=dp),	intent(in)			::	rdm_trace(rdm%sign_length)	Trace of RDMs required for normalisation of sampled arrays.

private subroutine fill_molcas_rdms(rdm, rdm_trace, irdm, psmat, pamat, dmat)

Populate the Molcas RDM arrays PSMAT/PAMAT/DMAT.

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_list_t),	intent(in)			::	rdm	Stores RDMs as 1D lists whose elements can be accessed through a has table.
real(kind=dp),	intent(in)			::	rdm_trace(rdm%sign_length)	Trace of RDMs required for normalisation of sampled arrays.
integer,	intent(in)			::	irdm	loop index over the different states to be sampled; 2 replicas are required per state.
real(kind=dp),	intent(out),		allocatable	::	psmat(:)	Molcas RDM arrays to be populated.
real(kind=dp),	intent(out),		allocatable	::	pamat(:)	Molcas RDM arrays to be populated.
real(kind=dp),	intent(out),		allocatable	::	dmat(:)	Molcas RDM arrays to be populated.

public subroutine create_all_rdm_contribs(rdm_ind, x0, x1, rdm_ind_out, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=int_rdm),	intent(in)			::	rdm_ind
real(kind=dp)				::	x0
real(kind=dp)				::	x1
integer(kind=int_rdm),	intent(out),		allocatable	::	rdm_ind_out(:)
real(kind=dp),	intent(out),		allocatable	::	rdm_mat(:)

public subroutine Add_RDM_HFConnections_GUGA(spawn, one_rdms, ilutJ, av_sign_j, av_sign_hf, excit_lvl, iter_rdm)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_spawn_t),	intent(inout)			::	spawn
type(one_rdm_t),	intent(inout)			::	one_rdms(:)
integer(kind=n_int),	intent(in)			::	ilutJ(0:IlutBits%len_tot)
real(kind=dp),	intent(in)			::	av_sign_j(:)
real(kind=dp),	intent(in)			::	av_sign_hf(:)
integer,	intent(in)			::	excit_lvl
integer,	intent(in)			::	iter_rdm(:)

public subroutine add_rdm_from_ij_pair_guga_exact(spawn, one_rdms, ilutI, csf_i, ilutJ, csf_j, sign_i, sign_j)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_spawn_t),	intent(inout)			::	spawn
type(one_rdm_t),	intent(inout)			::	one_rdms(:)
integer(kind=n_int),	intent(in)			::	ilutI(0:IlutBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	ilutJ(0:IlutBits%len_tot)
type(CSF_Info_t),	intent(in)			::	csf_j
real(kind=dp),	intent(in)			::	sign_i(:)
real(kind=dp),	intent(in)			::	sign_j(:)

public subroutine Add_RDM_From_IJ_Pair_GUGA(spawn, one_rdms, nI, nJ, sign_i, sign_j, t_bra_to_ket, t_fast, rdm_ind_in, x0, x1)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_spawn_t),	intent(inout)			::	spawn
type(one_rdm_t),	intent(inout)			::	one_rdms(:)
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	nJ(nel)
real(kind=dp),	intent(in)			::	sign_i(:)
real(kind=dp),	intent(in)			::	sign_j(:)
logical,	intent(in)			::	t_bra_to_ket
logical,	intent(in),	optional		::	t_fast
integer(kind=int_rdm),	intent(in),	optional		::	rdm_ind_in
real(kind=dp),	intent(in),	optional		::	x0
real(kind=dp),	intent(in),	optional		::	x1

public subroutine gen_exc_djs_guga(ilutI, csf_i)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
type(CSF_Info_t),	intent(in)			::	csf_i

public subroutine fill_spawn_rdm_diag_guga(spawn, nI, full_sign)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_spawn_t),	intent(inout)			::	spawn
integer,	intent(in)			::	nI(nel)
real(kind=dp),	intent(in)			::	full_sign(spawn%rdm_send%sign_length)

public subroutine fill_diag_1rdm_guga(one_rdms, nI, contrib_sign, tCoreSpaceDetIn, RDMItersIn)

Arguments

Type	Intent	Optional	Attributes		Name
type(one_rdm_t),	intent(inout)			::	one_rdms(:)
integer,	intent(in)			::	nI(nel)
real(kind=dp),	intent(in)			::	contrib_sign(:)
logical,	intent(in),	optional		::	tCoreSpaceDetIn
integer,	intent(in),	optional		::	RDMItersIn(:)

public subroutine send_proc_ex_djs()

Arguments

None

private subroutine doubles_search_guga(recvcounts, recvdisps)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=MPIArg),	intent(in)			::	recvcounts(nProcessors)
integer(kind=MPIArg),	intent(in)			::	recvdisps(nProcessors)

private subroutine singles_search_guga(recvcounts, recvdisps)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=MPIArg),	intent(in)			::	recvcounts(nProcessors)
integer(kind=MPIArg),	intent(in)			::	recvdisps(nProcessors)

public subroutine fill_sings_1rdm_guga(one_rdms, sign_i, sign_j, mat_ele, rdm_ind)

Arguments

Type	Intent	Optional	Attributes		Name
type(one_rdm_t),	intent(inout)			::	one_rdms(:)
real(kind=dp),	intent(in)			::	sign_i(:)
real(kind=dp),	intent(in)			::	sign_j(:)
real(kind=dp),	intent(in)			::	mat_ele
integer(kind=int_rdm),	intent(in)			::	rdm_ind

public subroutine fill_sings_2rdm_guga(spawn, ilutI, ilutJ, sign_i, sign_j, mat_ele, rdm_ind)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_spawn_t),	intent(inout)			::	spawn
integer(kind=n_int),	intent(in)			::	ilutI(0:GugaBits%len_tot)
integer(kind=n_int),	intent(in)			::	ilutJ(0:GugaBits%len_tot)
real(kind=dp),	intent(in)			::	sign_i(:)
real(kind=dp),	intent(in)			::	sign_j(:)
real(kind=dp),	intent(in)			::	mat_ele
integer(kind=int_rdm),	intent(in)			::	rdm_ind

private subroutine assign_excits_to_proc_guga(n_tot, excits, excit_lvl)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	n_tot
integer(kind=n_int),	intent(in),		allocatable	::	excits(:,:)
integer,	intent(in)			::	excit_lvl

public subroutine calc_explicit_2_rdm_guga(ilut, csf_i, n_tot, excitations)

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
integer,	intent(out)			::	n_tot
integer(kind=n_int),	intent(out),		allocatable	::	excitations(:,:)

public subroutine calc_explicit_1_rdm_guga(ilut, csf_i, n_tot, excitations)

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
integer,	intent(out)			::	n_tot
integer(kind=n_int),	intent(out),		allocatable	::	excitations(:,:)

public subroutine calc_all_excits_guga_rdm_doubles(ilut, csf_i, i, j, k, l, excits, n_excits)

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
integer,	intent(in)			::	i
integer,	intent(in)			::	j
integer,	intent(in)			::	k
integer,	intent(in)			::	l
integer(kind=n_int),	intent(out),		allocatable	::	excits(:,:)
integer,	intent(out)			::	n_excits

public subroutine calc_all_excits_guga_rdm_singles(ilut, csf_i, i, j, excits, n_excits)

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
integer,	intent(in)			::	i
integer,	intent(in)			::	j
integer(kind=n_int),	intent(out),		allocatable	::	excits(:,:)
integer,	intent(out)			::	n_excits

private subroutine add_guga_lists_rdm(n_dets_tot, n_dets, list_tot, list)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(inout)			::	n_dets_tot
integer,	intent(in)			::	n_dets
integer(kind=n_int),	intent(inout)			::	list_tot(0:,1:)
integer(kind=n_int),	intent(inout)			::	list(0:,1:)

public subroutine calc_rdm_energy_guga(rdm, rdm_energy_1, rdm_energy_2)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_list_t),	intent(in)			::	rdm
real(kind=dp),	intent(out)			::	rdm_energy_1(rdm%sign_length)
real(kind=dp),	intent(out)			::	rdm_energy_2(rdm%sign_length)