GAS_doubles_PCHB_init Subroutine

private subroutine GAS_doubles_PCHB_init(this, GAS_spec, use_lookup, create_lookup, PCHB_particle_selection)

@brief Initialize the pchb excitation generator

@details This does two things: 1. setup the lookup table for the mapping ab -> (a,b) 2. setup the alias table for picking ab given ij with probability ~

Type Bound

GAS_PCHB_DoublesSpatOrbFastWeightedExcGenerator_t

Arguments

Type IntentOptional Attributes Name
class(GAS_PCHB_DoublesSpatOrbFastWeightedExcGenerator_t), intent(inout) :: this
class(GASSpec_t), intent(in) :: GAS_spec
logical, intent(in) :: use_lookup
logical, intent(in) :: create_lookup
type(PCHB_ParticleSelection_t), intent(in) :: PCHB_particle_selection

Contents

Source Code


Source Code

    subroutine GAS_doubles_PCHB_init(this, GAS_spec, &
            use_lookup, create_lookup, PCHB_particle_selection)
        class(GAS_PCHB_DoublesSpatOrbFastWeightedExcGenerator_t), intent(inout) :: this
        class(GASSpec_t), intent(in) :: GAS_spec
        logical, intent(in) :: use_lookup, create_lookup
        type(PCHB_ParticleSelection_t), intent(in) :: PCHB_particle_selection
        character(*), parameter :: this_routine = 'GAS_doubles_PCHB_init'

        integer :: ab, a, b, abMax
        integer :: nBI

        this%GAS_spec = GAS_spec
        allocate(this%indexer, source=SuperGroupIndexer_t(GAS_spec, nEl))
        this%create_lookup = create_lookup
        this%use_lookup = use_lookup

        if (this%create_lookup) then
            if (associated(lookup_supergroup_indexer)) then
                call stop_all(this_routine, 'Someone else is already managing the supergroup lookup.')
            else
                write(stdout, *) 'GAS PCHB (RHF) doubles is creating and managing the supergroup lookup'
                lookup_supergroup_indexer => this%indexer
            end if
        end if
        if (this%use_lookup) write(stdout, *) 'GAS PCHB doubles is using the supergroup lookup'

        write(stdout, *) "Allocating PCHB excitation generator objects"
        ! number of spatial orbs
        nBI = numBasisIndices(this%GAS_spec%n_spin_orbs())
        ! initialize the mapping ab -> (a, b)
        abMax = fuseIndex(nBI, nBI)
        allocate(this%tgtOrbs(2, 0 : abMax), source=0)
        do a = 1, nBI
            do b = 1, a
                ab = fuseIndex(a, b)
                this%tgtOrbs(1, ab) = b
                this%tgtOrbs(2, ab) = a
            end do
        end do

        ! setup the alias table
        call this%compute_samplers(nBI, PCHB_particle_selection)

        write(stdout, *) "Finished excitation generator initialization"

        ! this is some bias used internally by CreateSingleExcit - not used here
        pDoubNew = 0.0
    end subroutine GAS_doubles_PCHB_init