rdm_finalising Module


Uses


Contents

Variables

Subroutines


Variables

Type Visibility Attributes Name Initial
real(kind=dp), protected :: RDM_energy

Subroutines

public subroutine finalise_rdms(rdm_defs, one_rdms, two_rdms, rdm_recv, rdm_recv_2, en_pert, spawn, rdm_estimates, tInitsRDMs)

Arguments

Type IntentOptional Attributes Name
type(rdm_definitions_t), intent(in) :: rdm_defs
type(one_rdm_t), intent(inout) :: one_rdms(:)
type(rdm_list_t), intent(in) :: two_rdms
type(rdm_list_t), intent(inout) :: rdm_recv
type(rdm_list_t), intent(inout) :: rdm_recv_2
type(en_pert_t), intent(in) :: en_pert
type(rdm_spawn_t), intent(inout) :: spawn
type(rdm_estimates_t), intent(inout) :: rdm_estimates
logical, intent(in) :: tInitsRDMs

public subroutine output_2rdm_wrapper(rdm_defs, est, rdm, rdm_recv, rdm_recv_2, spawn)

Arguments

Type IntentOptional 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(rdm_list_t), intent(inout) :: rdm_recv
type(rdm_list_t), intent(inout) :: rdm_recv_2
type(rdm_spawn_t), intent(inout) :: spawn

public subroutine calc_1rdms_from_spinfree_2rdms(one_rdms, two_rdms, rdm_trace)

Arguments

Type IntentOptional Attributes Name
type(one_rdm_t), intent(inout) :: one_rdms(:)
type(rdm_list_t), intent(in) :: two_rdms
real(kind=dp), intent(in) :: rdm_trace(:)

public subroutine calc_1rdms_from_2rdms(rdm_defs, one_rdms, two_rdms, rdm_trace, open_shell)

Arguments

Type IntentOptional Attributes Name
type(rdm_definitions_t), intent(in) :: rdm_defs
type(one_rdm_t), intent(inout) :: one_rdms(:)
type(rdm_list_t), intent(in) :: two_rdms
real(kind=dp), intent(in) :: rdm_trace(:)
logical, intent(in) :: open_shell

public subroutine make_hermitian_rdm(rdm, nrdms_standard, spawn, rdm_recv)

Arguments

Type IntentOptional Attributes Name
type(rdm_list_t), intent(in) :: rdm
integer, intent(in) :: nrdms_standard
type(rdm_spawn_t), intent(inout) :: spawn
type(rdm_list_t), intent(inout) :: rdm_recv

public subroutine apply_symmetries_for_output(rdm, rdm_recv, spawn, open_shell)

Arguments

Type IntentOptional Attributes Name
type(rdm_list_t), intent(in) :: rdm
type(rdm_list_t), intent(inout) :: rdm_recv
type(rdm_spawn_t), intent(inout) :: spawn
logical, intent(in) :: open_shell

public pure subroutine apply_legacy_output_ordering(i, j, k, l, rdm_sign, pq_legacy, rs_legacy)

Arguments

Type IntentOptional Attributes Name
integer, intent(inout) :: i
integer, intent(inout) :: j
integer, intent(inout) :: k
integer, intent(inout) :: l
real(kind=dp), intent(inout) :: rdm_sign(:)
integer, intent(out) :: pq_legacy
integer, intent(out) :: rs_legacy

public subroutine print_rdms_spin_sym_wrapper(rdm_defs, rdm, rdm_recv, rdm_recv_2, spawn, rdm_trace, open_shell)

Arguments

Type IntentOptional Attributes Name
type(rdm_definitions_t), intent(in) :: rdm_defs
type(rdm_list_t), intent(in) :: rdm
type(rdm_list_t), intent(inout) :: rdm_recv
type(rdm_list_t), intent(inout) :: rdm_recv_2
type(rdm_spawn_t), intent(inout) :: spawn
real(kind=dp), intent(in) :: rdm_trace(rdm%sign_length)
logical, intent(in) :: open_shell

public subroutine create_spinfree_2rdm(rdm, nrdms_standard, spawn, rdm_recv)

Arguments

Type IntentOptional Attributes Name
type(rdm_list_t), intent(in) :: rdm
integer, intent(in) :: nrdms_standard
type(rdm_spawn_t), intent(inout) :: spawn
type(rdm_list_t), intent(inout) :: rdm_recv

public subroutine print_spinfree_2rdm_wrapper(rdm_defs, rdm, rdm_recv, spawn, rdm_trace)

Arguments

Type IntentOptional Attributes Name
type(rdm_definitions_t), intent(in) :: rdm_defs
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_trace(rdm%sign_length)

public subroutine print_rdm_popsfile(rdm)

Arguments

Type IntentOptional Attributes Name
type(rdm_list_t), intent(in) :: rdm

public subroutine print_rdms_with_spin(rdm_defs, nrdms_to_print, rdm, rdm_trace, open_shell)

Arguments

Type IntentOptional Attributes Name
type(rdm_definitions_t), intent(in) :: rdm_defs
integer, intent(in) :: nrdms_to_print
type(rdm_list_t), intent(inout) :: rdm
real(kind=dp), intent(in) :: rdm_trace(rdm%sign_length)
logical, intent(in) :: open_shell

public subroutine print_spinfree_2rdm(rdm_defs, rdm, rdm_trace)

Arguments

Type IntentOptional Attributes Name
type(rdm_definitions_t), intent(in) :: rdm_defs
type(rdm_list_t), intent(in) :: rdm
real(kind=dp), intent(in) :: rdm_trace(rdm%sign_length)

public subroutine finalise_1e_rdm(rdm_defs, one_rdms, norm_1rdm)

Arguments

Type IntentOptional Attributes Name
type(rdm_definitions_t), intent(in) :: rdm_defs
type(one_rdm_t), intent(inout) :: one_rdms(:)
real(kind=dp), intent(out) :: norm_1rdm(size(one_rdms))

public subroutine Force_Cauchy_Schwarz(matrix)

Arguments

Type IntentOptional Attributes Name
real(kind=dp), intent(inout) :: matrix(:,:)

public subroutine calc_1e_norms(rdm_defs, one_rdms, norm_1rdm)

Arguments

Type IntentOptional Attributes Name
type(rdm_definitions_t), intent(in) :: rdm_defs
type(one_rdm_t), intent(in) :: one_rdms(:)
real(kind=dp), intent(out) :: norm_1rdm(:)

public subroutine calc_rho_ii_and_sum_n(one_rdms, norm_1rdm, SumN_Rho_ii)

Arguments

Type IntentOptional Attributes Name
type(one_rdm_t), intent(inout) :: one_rdms(:)
real(kind=dp), intent(in) :: norm_1rdm(:)
real(kind=dp), intent(out) :: SumN_Rho_ii(:)

public subroutine make_1e_rdm_hermitian(matrix, norm_1rdm)

Arguments

Type IntentOptional Attributes Name
real(kind=dp), intent(inout) :: matrix(:,:)
real(kind=dp), intent(in) :: norm_1rdm

public subroutine write_1rdm(rdm_defs, one_rdm, irdm, norm_1rdm, tNormalise, tInitsRDM)

Arguments

Type IntentOptional Attributes Name
type(rdm_definitions_t), intent(in) :: rdm_defs
real(kind=dp), intent(in) :: one_rdm(:,:)
integer, intent(in) :: irdm
real(kind=dp), intent(in) :: norm_1rdm
logical, intent(in) :: tNormalise
logical, intent(in), optional :: tInitsRDM