kp_fciqmc_data_mod Module


Uses


Contents

Variables

Derived Types


Variables

Type Visibility Attributes Name Initial
logical, public :: tExcitedStateKP
logical, public :: tCalcSpin
integer, public :: nhashes_kp
integer, public :: krylov_vecs_length
character(len=2), public :: kp_length_fmt
real(kind=dp), public :: memory_factor_kp
integer, public :: TotWalkersKP
integer(kind=n_int), public, allocatable :: krylov_vecs(:,:)
real(kind=dp), public, allocatable :: krylov_helems(:)
type(ll_node), public, pointer :: krylov_vecs_ht(:)
real(kind=dp), public, allocatable, dimension(:, :) :: partial_determ_vecs_kp
real(kind=dp), public, allocatable, dimension(:, :) :: full_determ_vecs_kp
integer(kind=int64), public :: nkrylov_amp_elems_tot
integer(kind=int64), public :: nkrylov_amp_elems_used
integer(kind=int64), public :: TotWalkersInit
integer(kind=int64), public :: AllTotWalkersInit
real(kind=dp), public, allocatable :: TotPartsInit(:)
real(kind=dp), public, allocatable :: AllTotPartsInit(:)
logical, public :: vary_niters
integer, public :: lenof_all_signs
logical, public :: tExactHamilSpawning
logical, public :: tExactHamil
logical, public :: tHamilOnFly
logical, public :: tSemiStochasticKPHamil
logical, public :: tFullyStochasticHamil
logical, public :: tFiniteTemp
logical, public :: tMultiplePopStart
real(kind=dp), public :: nwalkers_per_site_init
real(kind=dp), public :: av_mc_excits_kp
real(kind=dp), public :: kp_hamil_exact_frac
logical, public :: tInitCorrectNWalkers
logical, public :: tOccDetermInit
integer, public :: MaxSpawnedEachProc
logical, public :: tUseInitConfigSeeds
integer, public, allocatable :: init_config_seeds(:)
logical, public :: tOutputAverageKPMatrices
logical, public :: tScalePopulation
real(kind=dp), public :: scaling_factor
logical, public, allocatable :: tSinglePartPhaseKPInit(:)
logical, public :: tOverlapPert
type(perturbation), public, allocatable :: overlap_pert(:)
integer(kind=n_int), public, allocatable :: perturbed_ground(:,:)
real(kind=dp), public, allocatable :: pert_overlaps(:)
real(kind=dp), public, allocatable :: kp_all_pert_overlaps(:)
real(kind=dp), public, allocatable :: kp_hamil_mean(:,:)
real(kind=dp), public, allocatable :: kp_overlap_mean(:,:)
real(kind=dp), public, allocatable :: kp_hamil_se(:,:)
real(kind=dp), public, allocatable :: kp_overlap_se(:,:)
real(kind=dp), public, allocatable :: kp_overlap_eigv(:)
real(kind=dp), public, allocatable :: kp_init_overlaps(:)
real(kind=dp), public, allocatable :: kp_overlap_eigenvecs(:,:)
real(kind=dp), public, allocatable :: kp_transform_matrix(:,:)
real(kind=dp), public, allocatable :: kp_inter_matrix(:,:)
real(kind=dp), public, allocatable :: kp_eigenvecs_krylov(:,:)
logical, public :: tExcitedInitState
integer, public, allocatable :: kpfciqmc_ex_labels(:)
real(kind=dp), public, allocatable :: kpfciqmc_ex_weights(:)
type(subspace_in), public :: kp_trial_space_in
integer, public, allocatable :: kp_ind_1(:)
integer, public, allocatable :: kp_ind_2(:)
logical, public :: tOrthogKPReplicas
integer, public :: orthog_kp_iter

Derived Types

type, public ::  kp_fciqmc_data

Components

Type Visibility Attributes Name Initial
integer, public :: nconfigs
integer, public :: nreports
integer, public :: nrepeats
integer, public :: nvecs
integer, public, allocatable :: niters(:)