rdm_estimators Module

Uses

Contents

Subroutines

init_rdm_estimates_t dealloc_rdm_estimates_t write_rdm_est_file_header calc_2rdm_estimates_wrapper write_rdm_estimates calc_rdm_energy calc_rdm_prop calc_rdm_spin calc_en_pert_energy calc_hermitian_errors

Subroutines

public subroutine init_rdm_estimates_t(est, nrdms_standard, nrdms_transition, open_output_file, filename)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_estimates_t),	intent(out)			::	est
integer,	intent(in)			::	nrdms_standard
integer,	intent(in)			::	nrdms_transition
logical,	intent(in)			::	open_output_file
character(len=*),	intent(in),	optional		::	filename

public subroutine dealloc_rdm_estimates_t(est)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_estimates_t),	intent(inout)			::	est

public subroutine write_rdm_est_file_header(write_unit, nrdms_standard, nrdms_transition, filename)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	write_unit
integer,	intent(in)			::	nrdms_standard
integer,	intent(in)			::	nrdms_transition
character(len=255),	intent(in)			::	filename

public subroutine calc_2rdm_estimates_wrapper(rdm_defs, est, rdm, en_pert)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_definitions_t),	intent(in)			::	rdm_defs
type(rdm_estimates_t),	intent(inout)			::	est
type(rdm_list_t),	intent(in)			::	rdm
type(en_pert_t),	intent(in)			::	en_pert

public subroutine write_rdm_estimates(rdm_defs, est, final_output, write_to_separate_file, tInitsRDM)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_definitions_t),	intent(in)			::	rdm_defs
type(rdm_estimates_t),	intent(in)			::	est
logical,	intent(in)			::	final_output
logical,	intent(in)			::	write_to_separate_file
logical,	intent(in)			::	tInitsRDM

public subroutine calc_rdm_energy(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)

public subroutine calc_rdm_prop(rdm, rdm_prop)

Arguments

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

public subroutine calc_rdm_spin(rdm, rdm_norm, rdm_spin)

Arguments

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

public subroutine calc_en_pert_energy(en_pert, rdm_energy_num, rdm_norm, energy_pert)

Arguments

Type	Intent	Optional	Attributes		Name
type(en_pert_t),	intent(in)			::	en_pert
real(kind=dp),	intent(in)			::	rdm_energy_num(en_pert%sign_length)
real(kind=dp),	intent(in)			::	rdm_norm(en_pert%sign_length)
real(kind=dp),	intent(out)			::	energy_pert(en_pert%sign_length)

public subroutine calc_hermitian_errors(rdm, rdm_recv, spawn, rdm_norm, max_error_herm_all, sum_error_herm_all)

Arguments

Type	Intent	Optional	Attributes		Name
type(rdm_list_t),	intent(in)			::	rdm
type(rdm_list_t),	intent(inout)			::	rdm_recv
type(rdm_spawn_t),	intent(inout)			::	spawn
real(kind=dp),	intent(in)			::	rdm_norm(rdm%sign_length)
real(kind=dp),	intent(out)			::	max_error_herm_all(rdm%sign_length)
real(kind=dp),	intent(out)			::	sum_error_herm_all(rdm%sign_length)