symexcitData.F90 Source File

MODULE SymExcitDataMod
    use constants, only: dp
    implicit none
    save

    real(dp) :: pSingNew, pDoubNew, pSing_spindiff1_new, pDoub_spindiff1_new, pDoub_spindiff2_new
    INTEGER, ALLOCATABLE :: SymLabelList2(:), SymLabelCounts2(:, :)

    ! also make a globally used list of the spatial orbitals using symmetry
    integer, allocatable :: sym_label_list_spat(:)

    ! What are the upper bounds for the scratch arrays neede for excitation
    ! generation.
    integer :: ScratchSize

    ! Often ScratchSize1-4 will == ScratchSize, but not necessarily.
    integer :: ScratchSize1 = 0, ScratchSize2 = 0, ScratchSize3 = 0

    ! Do we want to extract lists of occupied / unoccupied orbitals when
    ! decoding bit determinants in the main FCIMC loop?
    logical :: tBuildOccVirtList = .false.
    ! Do we want to extract seperate alpha and beta orbital lists when
    ! decoding the bit determinants in the main FCIMC loop?
    logical :: tBuildSpinSepLists = .false.
!This is set up in SpinOrbSymSetup, and is a default ClassCount excitation generator,
!from which it is then easier to set up the determinant specific ones.
    INTEGER, ALLOCATABLE :: OrbClassCount(:)
    !This is set up in SpinOrbSymSetup for the hubbard model, indicies are kx, ky, kz and a spin index value
    INTEGER, ALLOCATABLE :: kPointToBasisFn(:, :, :, :)
    INTEGER :: kTotal(3) !This is the total momentum of the reference configuration

    INTEGER, ALLOCATABLE :: SpinOrbSymLabel(:)        !Find symmetry label (for symexcit routines: 0 -> nSymLabels-1) from BasisFn
    INTEGER, ALLOCATABLE :: SymInvLabel(:)  !Find inverse symmetry label (0 -> nSymLabels-1)
    INTEGER, ALLOCATABLE :: SymTableLabels(:, :)    !Symmetry table for symexcit labels (not syms themselves)
    INTEGER, ALLOCATABLE :: KPntInvSymOrb(:)       !Lookup table to find the inverse-k point equivalent spin orbital

    integer, allocatable :: MomInvSymOrb(:) !This is for when using MI functions, and gives the momentum mapping between orbs.

    ! Excitation generator stored information
    ! --> Due to the allocatables, we can add as many things to here as
    !     we like without causing any problems :-).
    type excit_gen_store_type
        ! These are pointers rather than allocatable as a result of the
        ! GetNextSpawner functionality in CCMC. As this has been removed,
        ! these could now be swapped back to allocatable.
        !
        ! --> Must ensure that init/clean_excit_gen_store is NEVER called on
        !     a store object being used in that way.
        integer, pointer :: ClassCountOcc(:) => null()
        integer, pointer :: ClassCountUnocc(:) => null()
        integer, pointer :: scratch3(:) => null()
        integer, pointer :: occ_list(:, :) => null()
        integer, pointer :: virt_list(:, :) => null()
        ! these are the spin orbital numbers occupied by alpha and beta electrons respectively
        integer, pointer :: nI_alpha(:) => null()
        integer, pointer :: nI_beta(:) => null()
        ! these are the indices of the full determinant nI which are occupied by alpha and beta electrons respectively
        integer, pointer :: nI_alpha_inds(:) => null()
        integer, pointer :: nI_beta_inds(:) => null()
        ! keeping track of the overall spin polarisation
        integer :: nel_alpha
        logical :: tFilled
        integer, pointer :: dorder_i(:) => null()
        integer, pointer :: dorder_j(:) => null()
        integer, pointer :: elec_map(:) => null()
        integer :: nopen

        !> The current determinant in the CurrentDets(:, :) array.
        integer :: idx_curr_dets = -1
    end type

END MODULE SymExcitDataMod