rdm_data Module


Uses


Contents

Variables

Derived Types


Variables

Type Visibility Attributes Name Initial
real(kind=dp), public :: rdm_main_size_fac = 1.0_dp
real(kind=dp), public :: rdm_spawn_size_fac = 1.0_dp
real(kind=dp), public :: rdm_recv_size_fac = 1.0_dp
type(one_rdm_t), public, allocatable :: one_rdms(:)
type(one_rdm_t), public, allocatable :: inits_one_rdms(:)
type(rdm_spawn_t), public :: two_rdm_spawn
type(rdm_spawn_t), public :: two_rdm_inits_spawn
type(rdm_list_t), public :: two_rdm_main
type(rdm_list_t), public :: two_rdm_inits
type(rdm_list_t), public :: two_rdm_recv
type(rdm_list_t), public :: two_rdm_recv_2
type(rdm_estimates_t), public :: rdm_estimates
type(rdm_estimates_t), public :: inits_estimates
type(rdm_definitions_t), public :: rdm_definitions
type(rdm_definitions_t), public :: rdm_inits_defs
logical, public :: tSetupInitsEst = .false.
type(en_pert_t), public :: en_pert_main
integer, public :: nrdms_transition_input
integer, public, allocatable :: states_for_transition_rdm(:,:)
logical, public :: print_2rdm_est
logical, public :: tOpenShell
logical, public :: tOpenSpatialOrbs
logical, public :: tRotatedNOs = .false.
type(timer), public, save :: nElRDM_Time
type(timer), public, save :: FinaliseRDMs_time
type(timer), public, save :: RDMEnergy_time
real(kind=dp), public :: rdmCorrectionFactor
real(kind=dp), public :: InstRDMCorrectionFactor
real(kind=dp), public :: ThisRDMIter
logical, public :: tApplyLC = .true.
integer, public, allocatable :: Sing_InitExcSlots(:)
integer, public, allocatable :: Sing_ExcList(:)
integer, public, allocatable :: Doub_InitExcSlots(:)
integer, public, allocatable :: Doub_ExcList(:)
integer(kind=n_int), public, allocatable :: Sing_ExcDjs(:,:)
integer(kind=n_int), public, allocatable :: Sing_ExcDjs2(:,:)
integer(kind=n_int), public, allocatable :: Doub_ExcDjs(:,:)
integer(kind=n_int), public, allocatable :: Doub_ExcDjs2(:,:)
integer, public :: Sing_ExcDjsTag
integer, public :: Sing_ExcDjs2Tag
integer, public :: Doub_ExcDjsTag
integer, public :: Doub_ExcDjs2Tag
real(kind=dp), public :: ExcNorm
real(kind=dp), public :: OneEl_Gap
real(kind=dp), public :: TwoEl_Gap

Derived Types

type, public ::  one_rdm_t

Components

Type Visibility Attributes Name Initial
real(kind=dp), public, allocatable :: matrix(:,:)
real(kind=dp), public, allocatable :: evalues(:)
real(kind=dp), public, allocatable :: rho_ii(:)
real(kind=dp), public, allocatable :: lagrangian(:,:)
integer, public :: rho_ii_tag
integer, public :: matrix_tag
integer, public :: evalues_tag
integer, public, allocatable :: sym_list_no(:)
integer, public, allocatable :: sym_list_inv_no(:)

type, public ::  rdm_list_t

Components

Type Visibility Attributes Name Initial
integer, public :: sign_length = 0
integer(kind=int_rdm), public, allocatable :: elements(:,:)
type(ll_node), public, pointer :: hash_table(:)
integer, public :: max_nelements = 0
integer, public :: nelements = 0
integer, public :: nhashes = 0

type, public ::  rdm_spawn_t

Components

Type Visibility Attributes Name Initial
integer, public :: nrows = 0
type(rdm_list_t), public :: rdm_send
integer, public, allocatable :: free_slots(:)
integer, public, allocatable :: init_free_slots(:)

type, public ::  en_pert_t

Components

Type Visibility Attributes Name Initial
integer, public :: sign_length = 0
integer(kind=n_int), public, allocatable :: dets(:,:)
type(ll_node), public, pointer :: hash_table(:)
integer, public :: max_ndets = 0
integer, public :: ndets = 0
integer, public :: ndets_all = 0
integer, public :: nhashes = 0

type, public ::  rdm_estimates_t

Components

Type Visibility Attributes Name Initial
integer, public :: nrdms
integer, public :: nrdms_standard
integer, public :: nrdms_transition
integer, public :: write_unit
real(kind=dp), public, allocatable :: trace(:)
real(kind=dp), public, allocatable :: norm(:)
real(kind=dp), public, allocatable :: energy_1_num(:)
real(kind=dp), public, allocatable :: energy_2_num(:)
real(kind=dp), public, allocatable :: energy_num(:)
real(kind=dp), public, allocatable :: spin_num(:)
real(kind=dp), public, allocatable :: property(:,:)
real(kind=dp), public, allocatable :: energy_pert(:)
real(kind=dp), public, allocatable :: energy_pert_hf(:)
real(kind=dp), public, allocatable :: trace_inst(:)
real(kind=dp), public, allocatable :: norm_inst(:)
real(kind=dp), public, allocatable :: energy_1_num_inst(:)
real(kind=dp), public, allocatable :: energy_2_num_inst(:)
real(kind=dp), public, allocatable :: energy_num_inst(:)
real(kind=dp), public, allocatable :: spin_num_inst(:)
real(kind=dp), public, allocatable :: property_inst(:,:)
real(kind=dp), public, allocatable :: energy_pert_inst(:)
real(kind=dp), public, allocatable :: energy_pert_hf_inst(:)
real(kind=dp), public, allocatable :: max_error_herm(:)
real(kind=dp), public, allocatable :: sum_error_herm(:)

type, public ::  rdm_definitions_t

Components

Type Visibility Attributes Name Initial
integer, public :: nrdms = 0
integer, public :: nrdms_standard = 0
integer, public :: nrdms_transition = 0
integer, public, allocatable :: state_labels(:,:)
integer, public, allocatable :: sim_labels(:,:)
integer, public, allocatable :: repeat_label(:)
integer, public, allocatable :: nrdms_per_sim(:)
integer, public, allocatable :: sim_pairs(:,:)
integer, public, allocatable :: rdm_labels(:,:)
character(len=255), public :: output_file_prefix