PC_SinglesFastWeighted_t Derived Type

type, private, extends(PC_Weighted_t) :: PC_SinglesFastWeighted_t


Contents


Components

Type Visibility Attributes Name Initial
type(AliasSampler_1D_t), public :: I_sampler

p(I | i_sg) The probability of picking particle I in the supergroup i_sg.

type(AliasSampler_2D_t), public :: A_sampler

p(A | I, i_sg) The probability of picking the hole A after having picked particle I in the supergroup i_sg.

real(kind=dp), public, allocatable :: weights(:,:,:)

The weights w_{A, I, i_sg} for the excitation of I -> A. They are made independent of the determinant by various approximations: For example setting where runs over all orbitals instead of only the occupied.

class(GASSpec_t), public, allocatable :: GAS_spec

The GAS specification

type(SuperGroupIndexer_t), public, pointer :: indexer => null()

The Supergroup indexer. This is only a pointer because components cannot be targets otherwise. :-(

logical, public :: use_lookup = .false.

Use a lookup for the supergroup index in global_det_data.

logical, public :: create_lookup = .false.

Type-Bound Procedures

procedure, public :: init

  • private subroutine init(this, GAS_spec, use_lookup, create_lookup)

    Arguments

    Type IntentOptional Attributes Name
    class(PC_Weighted_t), intent(inout) :: this
    class(GASSpec_t), intent(in) :: GAS_spec
    logical, intent(in) :: use_lookup
    logical, intent(in) :: create_lookup

procedure, public :: finalize

  • private subroutine finalize(this)

    Arguments

    Type IntentOptional Attributes Name
    class(PC_Weighted_t), intent(inout) :: this

procedure, public :: gen_all_excits => gen_all_excits_PC_Weighted_t

  • private subroutine gen_all_excits_PC_Weighted_t(this, nI, n_excits, det_list)

    Arguments

    Type IntentOptional Attributes Name
    class(PC_Weighted_t), intent(in) :: this
    integer, intent(in) :: nI(nEl)
    integer, intent(out) :: n_excits
    integer(kind=n_int), intent(out), allocatable :: det_list(:,:)

procedure, public :: gen_exc => PC_SinglesFastWeighted_gen_exc

  • private subroutine PC_SinglesFastWeighted_gen_exc(this, nI, ilutI, nJ, ilutJ, exFlag, ic, ex, tParity, pGen, hel, store, part_type)

    Arguments

    Type IntentOptional Attributes Name
    class(PC_SinglesFastWeighted_t), intent(inout) :: this
    integer, intent(in) :: nI(nel)
    integer(kind=n_int), intent(in) :: ilutI(0:NIfTot)
    integer, intent(out) :: nJ(nel)
    integer(kind=n_int), intent(out) :: ilutJ(0:NifTot)
    integer, intent(in) :: exFlag
    integer, intent(out) :: ic
    integer, intent(out) :: ex(2,maxExcit)
    logical, intent(out) :: tParity
    real(kind=dp), intent(out) :: pGen
    real(kind=dp), intent(out) :: hel
    type(excit_gen_store_type), intent(inout), target :: store
    integer, intent(in), optional :: part_type

procedure, public :: get_pgen => PC_SinglesFastWeighted_get_pgen

  • private function PC_SinglesFastWeighted_get_pgen(this, nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2) result(p_gen)

    Arguments

    Type IntentOptional Attributes Name
    class(PC_SinglesFastWeighted_t), intent(inout) :: this
    integer, intent(in) :: nI(nel)
    integer(kind=n_int), intent(in) :: ilutI(0:NIfTot)
    integer, intent(in) :: ex(2,maxExcit)
    integer, intent(in) :: ic
    integer, intent(in) :: ClassCount2(ScratchSize)
    integer, intent(in) :: ClassCountUnocc2(ScratchSize)

    Return Value real(kind=dp)