guga_matrixElements Module

Uses

Contents

Abstract Interfaces

branch_weight_function

Derived Types

BranchWeightArr_t

Functions

calcDiagMatEleGuga_nI calcDiagMatEleGuga_ilut calcDiagExchangeGUGA_nI functionA calcStartProb calcStayingProb init_fullStartWeight endFx endGx init_singleWeight getMinus_fullStart getPlus_fullStart getMinus_single getPlus_single plus_start_single minus_start_single minus_staying_single plus_staying_single plus_switching_single minus_switching_single minus_start_double plus_start_double zero_plus_start_double zero_minus_start_double zero_plus_staying_double zero_minus_staying_double zero_plus_switching_double zero_minus_switching_double minus_staying_double plus_staying_double minus_switching_double plus_switching_double probability_one getZero_fullStart init_semiStartWeight init_doubleWeight getMinus_double getPlus_double get_forced_zero_double getZero_double getMinus_semiStart getPlus_semiStart

Subroutines

calc_guga_matrix_element calc_single_excitation_ex calc_single_overlap_mixed_ex calc_normal_double_ex calc_fullstop_alike_ex calc_fullstart_alike_ex calc_fullstart_fullstop_alike_ex calc_fullstop_mixed_ex calc_fullstart_mixed_ex calc_fullstart_fullstop_mixed_ex calc_integral_contribution_single calc_mixed_start_contr_integral calc_mixed_start_contr_pgen calc_mixed_start_contr_sym calc_mixed_end_contr_sym calc_mixed_end_contr_pgen calc_mixed_end_contr_integral calc_mixed_contr_sym calc_mixed_contr_integral calc_mixed_contr_pgen calcRemainingSwitches_excitInfo_double calcRemainingSwitches_excitInfo_single setup_weight_funcs

Abstract Interfaces

abstract interface

private function branch_weight_function(weight, bval, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weight
real(kind=dp),	intent(in)			::	bval
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

Derived Types

type, private :: BranchWeightArr_t

Components

Type	Visibility	Attributes		Name		Initial
procedure(branch_weight_function),	public,	pointer, nopass	::	ptr	=>	null()

Functions

public pure function calcDiagMatEleGuga_nI(nI) result(hel_ret)

Arguments

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

Return Value real(kind=dp)

public pure function calcDiagMatEleGuga_ilut(ilut) result(hElement)

Arguments

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

Return Value real(kind=dp)

public pure function calcDiagExchangeGUGA_nI(iOrb, jOrb, nI) result(exchange)

Arguments

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

Return Value real(kind=dp)

private elemental function functionA(bValue, x, y) result(r)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	bValue
real(kind=dp),	intent(in)			::	x
real(kind=dp),	intent(in)			::	y

Return Value real(kind=dp)

public function calcStartProb(prob1, prob2) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	prob1
real(kind=dp),	intent(in)			::	prob2

Return Value real(kind=dp)

public function calcStayingProb(prob1, prob2, bVal) result(ret)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	prob1
real(kind=dp),	intent(in)			::	prob2
real(kind=dp),	intent(in)			::	bVal

Return Value real(kind=dp)

public function init_fullStartWeight(csf_i, sOrb, pOrb, negSwitches, posSwitches, bVal) result(fullStart)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	sOrb
integer,	intent(in)			::	pOrb
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches
real(kind=dp),	intent(in)			::	bVal

Return Value type(WeightObj_t)

public elemental function endFx(csf_i, sOrb) result(fx)

Arguments

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

Return Value real(kind=dp)

public elemental function endGx(csf_i, sOrb) result(gx)

Arguments

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

Return Value real(kind=dp)

public elemental function init_singleWeight(csf_i, sOrb) result(singleWeight)

Arguments

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

Return Value type(WeightObj_t)

private function getMinus_fullStart(nSwitches, bVal, fullStart) result(minusWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	nSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	fullStart

Return Value real(kind=dp)

private function getPlus_fullStart(nSwitches, bVal, fullStart) result(plusWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	nSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	fullStart

Return Value real(kind=dp)

private function getMinus_single(nSwitches, bVal, single) result(minusWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	nSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	single

Return Value real(kind=dp)

private function getPlus_single(nSwitches, bVal, single) result(plusWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	nSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	single

Return Value real(kind=dp)

private function plus_start_single(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function minus_start_single(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function minus_staying_single(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function plus_staying_single(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function plus_switching_single(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function minus_switching_single(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function minus_start_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function plus_start_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function zero_plus_start_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function zero_minus_start_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function zero_plus_staying_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function zero_minus_staying_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function zero_plus_switching_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function zero_minus_switching_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function minus_staying_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function plus_staying_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function minus_switching_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function plus_switching_double(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function probability_one(weights, bVal, negSwitches, posSwitches) result(prob)

Arguments

Type	Intent	Optional	Attributes		Name
type(WeightObj_t),	intent(in)			::	weights
real(kind=dp),	intent(in)			::	bVal
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches

Return Value real(kind=dp)

private function getZero_fullStart(negSwitches, posSwitches, bVal, fullStart) result(zeroWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	fullStart

Return Value real(kind=dp)

public function init_semiStartWeight(csf_i, sOrb, pOrb, negSwitches, posSwitches, bVal) result(semiStart)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	sOrb
integer,	intent(in)			::	pOrb
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches
real(kind=dp),	intent(in)			::	bVal

Return Value type(WeightObj_t)

public function init_doubleWeight(csf_i, sOrb) result(doubleWeight)

Arguments

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

Return Value type(WeightObj_t)

public function getMinus_double(nSwitches, bVal, double) result(minusWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	nSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	double

Return Value real(kind=dp)

public function getPlus_double(nSwitches, bVal, double) result(plusWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	nSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	double

Return Value real(kind=dp)

public function get_forced_zero_double(negSwitches, posSwitches, bVal, double) result(zeroWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	double

Return Value real(kind=dp)

private function getZero_double(negSwitches, posSwitches, bVal, double) result(zeroWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	negSwitches
real(kind=dp),	intent(in)			::	posSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	double

Return Value real(kind=dp)

public function getMinus_semiStart(nSwitches, bVal, semiStart) result(minusWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	nSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	semiStart

Return Value real(kind=dp)

public function getPlus_semiStart(nSwitches, bVal, semiStart) result(plusWeight)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=dp),	intent(in)			::	nSwitches
real(kind=dp),	intent(in)			::	bVal
type(WeightData_t),	intent(in)			::	semiStart

Return Value real(kind=dp)

Subroutines

public pure subroutine calc_guga_matrix_element(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, t_hamil, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	ilutJ(0:niftot)
type(CSF_Info_t),	intent(in)			::	csf_j
type(ExcitationInformation_t),	intent(out)			::	excitInfo
real(kind=dp),	intent(out)			::	mat_ele
logical,	intent(in)			::	t_hamil
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

private pure subroutine calc_single_excitation_ex(csf_i, csf_j, excitInfo, mat_ele, t_calc_full, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
type(CSF_Info_t),	intent(in)			::	csf_j
type(ExcitationInformation_t),	intent(in)			::	excitInfo
real(kind=dp),	intent(out)			::	mat_ele
logical,	intent(in),	optional		::	t_calc_full
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

private pure subroutine calc_single_overlap_mixed_ex(csf_i, csf_j, excitInfo, mat_ele, t_calc_full, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
type(CSF_Info_t),	intent(in)			::	csf_j
type(ExcitationInformation_t),	intent(in)			::	excitInfo
real(kind=dp),	intent(out)			::	mat_ele
logical,	intent(in),	optional		::	t_calc_full
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

private pure subroutine calc_normal_double_ex(csf_i, csf_j, excitInfo, mat_ele, t_hamil, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
type(CSF_Info_t),	intent(in)			::	csf_j
type(ExcitationInformation_t),	intent(in)			::	excitInfo
real(kind=dp),	intent(out)			::	mat_ele
logical,	intent(in),	optional		::	t_hamil
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

private pure subroutine calc_fullstop_alike_ex(csf_i, csf_j, excitInfo, mat_ele, t_hamil, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
type(CSF_Info_t),	intent(in)			::	csf_j
type(ExcitationInformation_t),	intent(in)			::	excitInfo
real(kind=dp),	intent(out)			::	mat_ele
logical,	intent(in),	optional		::	t_hamil
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

private pure subroutine calc_fullstart_alike_ex(csf_i, csf_j, excitInfo, mat_ele, t_hamil, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
type(CSF_Info_t),	intent(in)			::	csf_j
type(ExcitationInformation_t),	intent(in)			::	excitInfo
real(kind=dp),	intent(out)			::	mat_ele
logical,	intent(in),	optional		::	t_hamil
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

private pure subroutine calc_fullstart_fullstop_alike_ex(csf_i, excitInfo, mat_ele, t_hamil, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
type(ExcitationInformation_t),	intent(in)			::	excitInfo
real(kind=dp),	intent(out)			::	mat_ele
logical,	intent(in),	optional		::	t_hamil
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

private pure subroutine calc_fullstop_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, t_hamil, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	ilutJ(0:niftot)
type(CSF_Info_t),	intent(in)			::	csf_j
type(ExcitationInformation_t),	intent(inout)			::	excitInfo
real(kind=dp),	intent(out)			::	mat_ele
logical,	intent(in),	optional		::	t_hamil
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

private pure subroutine calc_fullstart_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, t_hamil, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	ilutJ(0:niftot)
type(CSF_Info_t),	intent(in)			::	csf_j
type(ExcitationInformation_t),	intent(inout)			::	excitInfo
real(kind=dp),	intent(out)			::	mat_ele
logical,	intent(in),	optional		::	t_hamil
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

private pure subroutine calc_fullstart_fullstop_mixed_ex(ilutI, csf_i, ilutJ, csf_j, excitInfo, mat_ele, t_hamil, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilutI(0:niftot)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	ilutJ(0:niftot)
type(CSF_Info_t),	intent(in)			::	csf_j
type(ExcitationInformation_t),	intent(in)			::	excitInfo
real(kind=dp),	intent(out)			::	mat_ele
logical,	intent(in),	optional		::	t_hamil
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

public pure subroutine calc_integral_contribution_single(csf_i, csf_j, i, j, st, en, integral)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
type(CSF_Info_t),	intent(in)			::	csf_j
integer,	intent(in)			::	i
integer,	intent(in)			::	j
integer,	intent(in)			::	st
integer,	intent(in)			::	en
real(kind=dp),	intent(inout)			::	integral

public pure subroutine calc_mixed_start_contr_integral(ilut, csf_i, t, excitInfo, integral, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	t(0:nifguga)
type(ExcitationInformation_t),	intent(in),		value	::	excitInfo
real(kind=dp),	intent(out)			::	integral
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

public subroutine calc_mixed_start_contr_pgen(ilut, csf_i, t, excitInfo, branch_pgen, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	t(0:nifguga)
type(ExcitationInformation_t),			value	::	excitInfo
real(kind=dp),			value	::	branch_pgen
real(kind=dp),	intent(out)			::	pgen

public subroutine calc_mixed_start_contr_sym(ilut, csf_i, t, excitInfo, branch_pgen, pgen, integral, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	t(0:nifguga)
type(ExcitationInformation_t),	intent(inout)			::	excitInfo
real(kind=dp),	intent(inout)			::	branch_pgen
real(kind=dp),	intent(out)			::	pgen
real(kind=dp),	intent(out)			::	integral
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

public subroutine calc_mixed_end_contr_sym(ilut, csf_i, t, excitInfo, branch_pgen, pgen, integral, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	t(0:nifguga)
type(ExcitationInformation_t),	intent(inout)			::	excitInfo
real(kind=dp),	intent(inout)			::	branch_pgen
real(kind=dp),	intent(out)			::	pgen
real(kind=dp),	intent(out)			::	integral
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

public subroutine calc_mixed_end_contr_pgen(ilut, csf_i, t, excitInfo, branch_pgen, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	t(0:nifguga)
type(ExcitationInformation_t),			value	::	excitInfo
real(kind=dp),			value	::	branch_pgen
real(kind=dp),	intent(out)			::	pgen

public pure subroutine calc_mixed_end_contr_integral(ilut, csf_i, t, excitInfo, integral, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	t(0:nifguga)
type(ExcitationInformation_t),	intent(inout)			::	excitInfo
real(kind=dp),	intent(out)			::	integral
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

public subroutine calc_mixed_contr_sym(ilut, csf_i, t, excitInfo, pgen, integral)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	t(0:nifguga)
type(ExcitationInformation_t),	intent(inout)			::	excitInfo
real(kind=dp),	intent(out)			::	pgen
real(kind=dp),	intent(out)			::	integral

public pure subroutine calc_mixed_contr_integral(ilut, csf_i, t, start, ende, integral, rdm_ind, rdm_mat)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	t(0:nifguga)
integer,	intent(in)			::	start
integer,	intent(in)			::	ende
real(kind=dp),	intent(out)			::	integral
integer(kind=int_rdm),	intent(out),	optional,	allocatable	::	rdm_ind(:)
real(kind=dp),	intent(out),	optional,	allocatable	::	rdm_mat(:)

public subroutine calc_mixed_contr_pgen(ilut, csf_i, t, excitInfo, pgen)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	ilut(0:nifguga)
type(CSF_Info_t),	intent(in)			::	csf_i
integer(kind=n_int),	intent(in)			::	t(0:nifguga)
type(ExcitationInformation_t),			value	::	excitInfo
real(kind=dp),	intent(out)			::	pgen

public subroutine calcRemainingSwitches_excitInfo_double(csf_i, excitInfo, posSwitches, negSwitches)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
type(ExcitationInformation_t),	intent(in)			::	excitInfo
real(kind=dp),	intent(out)			::	posSwitches(nSpatOrbs)
real(kind=dp),	intent(out)			::	negSwitches(nSpatOrbs)

public subroutine calcRemainingSwitches_excitInfo_single(csf_i, excitInfo, posSwitches, negSwitches)

Arguments

Type	Intent	Optional	Attributes		Name
type(CSF_Info_t),	intent(in)			::	csf_i
type(ExcitationInformation_t),	intent(in)			::	excitInfo
real(kind=dp),	intent(out)			::	posSwitches(nSpatOrbs)
real(kind=dp),	intent(out)			::	negSwitches(nSpatOrbs)

private subroutine setup_weight_funcs(t, csf_i, st, se, weight_funcs)

Arguments

Type	Intent	Optional	Attributes		Name
integer(kind=n_int),	intent(in)			::	t(0:nifguga)
type(CSF_Info_t),	intent(in)			::	csf_i
integer,	intent(in)			::	st
integer,	intent(in)			::	se
type(BranchWeightArr_t),	intent(out)			::	weight_funcs(nSpatOrbs)