GAS_disc_ExcGenerator_t Derived Type

type, public, extends(ExcitationGenerator_t) :: GAS_disc_ExcGenerator_t


Contents

Variables

Constructor

Type-Bound Procedures


Components

Type Visibility Attributes Name Initial
class(GASSpec_t), private, allocatable :: GAS_spec
integer(kind=n_int), private, allocatable :: GAS_orbs(:,:)

Bitmasks containing the active spaces (stored in the same format as an ilut) also have spin-resolved bitmasks The index of GAS_orbs is [0:NIfD, 1:nGAS] Spin resolved version of GAS_orbs. The index is [0:NIfD, 1:nGAS, {idx_alpha, idx_beta}]
integer(kind=n_int), private, allocatable :: GAS_spin_orbs(:,:,:)

Bitmasks containing the active spaces (stored in the same format as an ilut) also have spin-resolved bitmasks The index of GAS_orbs is [0:NIfD, 1:nGAS] Spin resolved version of GAS_orbs. The index is [0:NIfD, 1:nGAS, {idx_alpha, idx_beta}]
integer, private, allocatable :: GAS_spin_orb_list(:,:,:)

Integer list of spin-orbitals for each GAS space, that contains in continous order the occupied orbitals. The index is [i-th occupied orbital in given GAS space, 1:nGAS, {idx_alpha, idx_beta}]. Note that a meaningful index is only [1:GAS_size(iGAS), iGAS, :] Number of orbitals in each GAS space. Lookup table containing the GAS space for each orbital.
integer, private, allocatable :: GAS_size(:)

Integer list of spin-orbitals for each GAS space, that contains in continous order the occupied orbitals. The index is [i-th occupied orbital in given GAS space, 1:nGAS, {idx_alpha, idx_beta}]. Note that a meaningful index is only [1:GAS_size(iGAS), iGAS, :] Number of orbitals in each GAS space. Lookup table containing the GAS space for each orbital.
integer, private, allocatable :: GAS_table(:)

Integer list of spin-orbitals for each GAS space, that contains in continous order the occupied orbitals. The index is [i-th occupied orbital in given GAS space, 1:nGAS, {idx_alpha, idx_beta}]. Note that a meaningful index is only [1:GAS_size(iGAS), iGAS, :] Number of orbitals in each GAS space. Lookup table containing the GAS space for each orbital.

Constructor

public interface GAS_disc_ExcGenerator_t


Type-Bound Procedures

procedure, public :: finalize => GAS_disc_finalize

procedure, public :: gen_exc => GAS_disc_gen_exc

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

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_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 => GAS_disc_get_pgen

  • private function GAS_disc_get_pgen(this, nI, ilutI, ex, ic, ClassCount2, ClassCountUnocc2) result(pgen)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_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)

procedure, public :: gen_all_excits => GAS_disc_gen_all_excits

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

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_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 :: generate_nGAS_single

  • private subroutine generate_nGAS_single(this, nI, ilutI, nJ, ilutJ, ex, par, pgen)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: 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(out) :: ex(2,2)
    logical, intent(out) :: par
    real(kind=dp), intent(out) :: pgen

procedure, public :: generate_nGAS_double

  • private subroutine generate_nGAS_double(this, nI, ilutI, nJ, ilutJ, ex, par, pgen)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: 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(out) :: ex(2,2)
    logical, intent(out) :: par
    real(kind=dp), intent(out) :: pgen

procedure, private, :: pick_hole_from_active_space

  • private function pick_hole_from_active_space(this, ilutI, nI, iGAS, ms, r, pgen) result(tgt)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: this
    integer(kind=n_int), intent(in) :: ilutI(0:NIfD)
    integer, intent(in) :: nI(nel)
    integer, intent(in) :: iGAS
    integer, intent(in) :: ms
    real(kind=dp), intent(in) :: r
    real(kind=dp), intent(out) :: pgen

    Return Value integer

procedure, private, :: get_pgen_pick_weighted_hole

procedure, private, :: get_pgen_pick_hole_from_active_space

  • private function get_pgen_pick_hole_from_active_space(this, ilut, srcGASInd, spin_idx) result(pgenVal)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: this
    integer(kind=n_int), intent(in) :: ilut(0:NIfD)
    integer, intent(in) :: srcGASInd
    integer, intent(in) :: spin_idx

    Return Value real(kind=dp)

procedure, private, :: pick_weighted_hole_Excite_1_t

  • private function pick_weighted_hole_Excite_1_t(this, nI, exc, spin_idx, iGAS, pgen) result(tgt)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: this
    integer, intent(in) :: nI(nel)
    type(Excite_1_t), intent(in) :: exc
    integer, intent(in) :: spin_idx
    integer, intent(in) :: iGAS
    real(kind=dp), intent(inout) :: pgen

    Return Value integer

generic, private, :: pick_weighted_hole => pick_weighted_hole_Excite_1_t

  • private function pick_weighted_hole_Excite_1_t(this, nI, exc, spin_idx, iGAS, pgen) result(tgt)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: this
    integer, intent(in) :: nI(nel)
    type(Excite_1_t), intent(in) :: exc
    integer, intent(in) :: spin_idx
    integer, intent(in) :: iGAS
    real(kind=dp), intent(inout) :: pgen

    Return Value integer

procedure, private, :: calc_pgen_Excite_1_t

  • private function calc_pgen_Excite_1_t(this, det_I, ilutI, exc) result(pgen)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: this
    type(SpinOrbIdx_t), intent(in) :: det_I
    integer(kind=n_int), intent(in) :: ilutI(0:NIfTot)
    type(Excite_1_t), intent(in) :: exc

    Return Value real(kind=dp)

generic, private, :: calc_pgen => calc_pgen_Excite_1_t

  • private function calc_pgen_Excite_1_t(this, det_I, ilutI, exc) result(pgen)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: this
    type(SpinOrbIdx_t), intent(in) :: det_I
    integer(kind=n_int), intent(in) :: ilutI(0:NIfTot)
    type(Excite_1_t), intent(in) :: exc

    Return Value real(kind=dp)

procedure, private, :: pick_weighted_hole_Excite_2_t

  • private function pick_weighted_hole_Excite_2_t(this, nI, exc, spin_idx, iGAS, pgen) result(tgt)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: this
    integer, intent(in) :: nI(nel)
    type(Excite_2_t), intent(in) :: exc
    integer, intent(in) :: spin_idx
    integer, intent(in) :: iGAS
    real(kind=dp), intent(inout) :: pgen

    Return Value integer

generic, private, :: pick_weighted_hole => pick_weighted_hole_Excite_2_t

  • private function pick_weighted_hole_Excite_2_t(this, nI, exc, spin_idx, iGAS, pgen) result(tgt)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: this
    integer, intent(in) :: nI(nel)
    type(Excite_2_t), intent(in) :: exc
    integer, intent(in) :: spin_idx
    integer, intent(in) :: iGAS
    real(kind=dp), intent(inout) :: pgen

    Return Value integer

procedure, private, :: calc_pgen_Excite_2_t

  • private function calc_pgen_Excite_2_t(this, det_I, ilutI, exc) result(pgen)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: this
    type(SpinOrbIdx_t), intent(in) :: det_I
    integer(kind=n_int), intent(in) :: ilutI(0:NIfTot)
    type(Excite_2_t), intent(in) :: exc

    Return Value real(kind=dp)

generic, private, :: calc_pgen => calc_pgen_Excite_2_t

  • private function calc_pgen_Excite_2_t(this, det_I, ilutI, exc) result(pgen)

    Arguments

    Type IntentOptional Attributes Name
    class(GAS_disc_ExcGenerator_t), intent(in) :: this
    type(SpinOrbIdx_t), intent(in) :: det_I
    integer(kind=n_int), intent(in) :: ilutI(0:NIfTot)
    type(Excite_2_t), intent(in) :: exc

    Return Value real(kind=dp)