rdm_filling Module

Uses

- guga_data
- FciMCData
- DetBitOps
- constants
- excit_mod
- bit_rep_data
- guga_rdm
- util_mod
- SystemData
- CalcData
- LoggingData
- guga_bitRepOps
- rdm_data
- bit_reps

Contents

Subroutines

fill_rdm_diag_wrapper fill_rdm_diag_currdet_norm det_removed_fill_diag_rdm Add_RDM_HFConnections_Norm Add_RDM_HFConnections_HPHF check_fillRDM_DiDj DiDj_Found_FillRDM Fill_Spin_Coupled_RDM Add_RDM_From_IJ_Pair fill_spawn_rdm_diag fill_spawn_rdm_singles fill_diag_1rdm fill_sings_1rdm fill_RDM_offdiag_deterministic

Subroutines

public subroutine fill_rdm_diag_wrapper(rdm_defs, spawn, one_rdms, ilut_list, ndets, tNonInit, tLagrCorr)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_definitions_t),	intent(in)			::	rdm_defs
type(rdm_spawn_t),	intent(inout)			::	spawn
type(one_rdm_t),	intent(inout)			::	one_rdms(:)
integer(kind=n_int),	intent(in)			::	ilut_list(:,:)
integer,	intent(in)			::	ndets
logical,	intent(in),	optional		::	tNonInit
logical,	intent(in),	optional		::	tLagrCorr

public subroutine fill_rdm_diag_currdet_norm(spawn, one_rdms, iLutnI, nI, ExcitLevelI, av_sign, iter_occ, tCoreSpaceDet, tLagrCorr)

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)			::	iLutnI(0:nIfTot)
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	ExcitLevelI
real(kind=dp),	intent(in)			::	av_sign(:)
real(kind=dp),	intent(in)			::	iter_occ(:)
logical,	intent(in),	optional		::	tCoreSpaceDet
logical,	intent(in),	optional		::	tLagrCorr

public subroutine det_removed_fill_diag_rdm(spawn, one_rdms, iLutnI, av_sign, iter_occ, tLagrCorr)

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)			::	iLutnI(0:nIfTot)
real(kind=dp),	intent(in)			::	av_sign(:)
real(kind=dp),	intent(in)			::	iter_occ(:)
logical,	intent(in),	optional		::	tLagrCorr

public subroutine Add_RDM_HFConnections_Norm(spawn, one_rdms, iLutJ, nJ, AvSignJ, AvSignHF, walkExcitLevel, IterRDM)

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:NIfTot)
integer,	intent(in)			::	nJ(nel)
real(kind=dp),	intent(in)			::	AvSignJ(:)
real(kind=dp),	intent(in)			::	AvSignHF(:)
integer,	intent(in)			::	walkExcitLevel
integer,	intent(in)			::	IterRDM(:)

public subroutine Add_RDM_HFConnections_HPHF(spawn, one_rdms, iLutJ, nJ, AvSignJ, AvSignHF, walkExcitLevel, IterRDM)

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:NIfTot)
integer,	intent(in)			::	nJ(nel)
real(kind=dp),	intent(in)			::	AvSignJ(:)
real(kind=dp),	intent(in)			::	AvSignHF(:)
integer,	intent(in)			::	walkExcitLevel
integer,	intent(in)			::	IterRDM(:)

public subroutine check_fillRDM_DiDj(rdm_defs, spawn, one_rdms, Spawned_No, iLutJ, realSignJ, tNonInits)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_definitions_t),	intent(in)			::	rdm_defs
type(rdm_spawn_t),	intent(inout)			::	spawn
type(one_rdm_t),	intent(inout)			::	one_rdms(:)
integer,	intent(in)			::	Spawned_No
integer(kind=n_int),	intent(in)			::	iLutJ(0:NIfTot)
real(kind=dp),	intent(in)			::	realSignJ(lenof_sign)
logical,	intent(in),	optional		::	tNonInits

public subroutine DiDj_Found_FillRDM(rdm_defs, spawn, one_rdms, Spawned_No, iLutJ, real_sign_j_all, tNonInits)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_definitions_t),	intent(in)			::	rdm_defs
type(rdm_spawn_t),	intent(inout)			::	spawn
type(one_rdm_t),	intent(inout)			::	one_rdms(:)
integer,	intent(in)			::	Spawned_No
integer(kind=n_int),	intent(in)			::	iLutJ(0:NIfTot)
real(kind=dp),	intent(in)			::	real_sign_j_all(lenof_sign)
logical,	intent(in)			::	tNonInits

public subroutine Fill_Spin_Coupled_RDM(spawn, one_rdms, iLutnI, iLutnJ, nI, nJ, realSignI, realSignJ)

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)			::	iLutnI(0:NIfTot)
integer(kind=n_int),	intent(in)			::	iLutnJ(0:NIfTot)
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	nJ(nel)
real(kind=dp),	intent(in)			::	realSignI(:)
real(kind=dp),	intent(in)			::	realSignJ(:)

public subroutine Add_RDM_From_IJ_Pair(spawn, one_rdms, nI, nJ, realSignI, realSignJ)

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)			::	realSignI(:)
real(kind=dp),	intent(in)			::	realSignJ(:)

public subroutine fill_spawn_rdm_diag(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_spawn_rdm_singles(spawn, nI, Ex, full_sign)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_spawn_t),	intent(inout)			::	spawn
integer,	intent(in)			::	nI(nel)
integer,	intent(in)			::	Ex(2,maxExcit)
real(kind=dp),	intent(in)			::	full_sign(spawn%rdm_send%sign_length)

public subroutine fill_diag_1rdm(one_rdms, nI, contrib_sign, tCoreSpaceDetIn, RDMItersIn, tLagrCorr)

Arguments

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

public subroutine fill_sings_1rdm(one_rdms, Ex, tParity, contrib_sign_i, contrib_sign_j, fill_symmetric)

Arguments

Type	Intent	Optional	Attributes		Name
type(one_rdm_t),	intent(inout)			::	one_rdms(:)
integer,	intent(in)			::	Ex(2,maxExcit)
logical,	intent(in)			::	tParity
real(kind=dp),	intent(in)			::	contrib_sign_i(:)
real(kind=dp),	intent(in)			::	contrib_sign_j(:)
logical,	intent(in)			::	fill_symmetric

public subroutine fill_RDM_offdiag_deterministic(rdm_defs, spawn, one_rdms)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_definitions_t),	intent(in)			::	rdm_defs
type(rdm_spawn_t),	intent(inout)			::	spawn
type(one_rdm_t),	intent(inout)			::	one_rdms(:)