Determinants Module


Uses

Used by


Contents

Variables

Interfaces

Functions

Subroutines


Variables

Type Visibility Attributes Name Initial
integer, public :: nActiveSpace(2)
integer, public, DIMENSION(:), POINTER :: SPECDET => null()
integer(kind=TagIntType), public :: tagSPECDET = 0
logical, public :: TSPECDET
integer, public :: nActiveBasis(2)
integer, public :: iActiveBasis
integer, public :: nUHFDet(5000)
real(kind=dp), private :: E0HFDet
integer, public, allocatable :: DefDet(:)
logical, public :: tDefineDet
integer(kind=TagIntType), public :: tagDefDet = 0

Interfaces

public interface get_helement

  • private function get_helement_compat(nI, nJ, IC, iLutI, iLutJ) result(hel)

    Arguments

    Type IntentOptional Attributes Name
    integer, intent(in) :: nI(nel)
    integer, intent(in) :: nJ(nel)
    integer, intent(in) :: IC
    integer(kind=n_int), intent(in), optional :: iLutI(0:NIfTot)
    integer(kind=n_int), intent(in), optional :: iLutJ(0:NIfTot)

    Return Value real(kind=dp)

  • public function get_helement_excit(nI, nJ, IC, ExcitMat, tParity) result(hel)

    Arguments

    Type IntentOptional Attributes Name
    integer, intent(in) :: nI(nel)
    integer, intent(in) :: nJ(nel)
    integer, intent(in) :: IC
    integer, intent(in) :: ExcitMat(2,ic)
    logical, intent(in) :: tParity

    Return Value real(kind=dp)

  • private function get_helement_normal(nI, nJ, iLutI, iLutJ, ICret) result(hel)

    Arguments

    Type IntentOptional Attributes Name
    integer, intent(in) :: nI(nel)
    integer, intent(in) :: nJ(nel)
    integer(kind=n_int), intent(in), optional :: iLutI(0:NIfTot)
    integer(kind=n_int), intent(in), optional :: iLutJ(0:NIfTot)
    integer, intent(out), optional :: ICret

    Return Value real(kind=dp)

interface


Functions

private function get_helement_compat(nI, nJ, IC, iLutI, iLutJ) result(hel)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nI(nel)
integer, intent(in) :: nJ(nel)
integer, intent(in) :: IC
integer(kind=n_int), intent(in), optional :: iLutI(0:NIfTot)
integer(kind=n_int), intent(in), optional :: iLutJ(0:NIfTot)

Return Value real(kind=dp)

private function get_helement_normal(nI, nJ, iLutI, iLutJ, ICret) result(hel)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nI(nel)
integer, intent(in) :: nJ(nel)
integer(kind=n_int), intent(in), optional :: iLutI(0:NIfTot)
integer(kind=n_int), intent(in), optional :: iLutJ(0:NIfTot)
integer, intent(out), optional :: ICret

Return Value real(kind=dp)

public function get_helement_excit(nI, nJ, IC, ExcitMat, tParity) result(hel)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nI(nel)
integer, intent(in) :: nJ(nel)
integer, intent(in) :: IC
integer, intent(in) :: ExcitMat(2,ic)
logical, intent(in) :: tParity

Return Value real(kind=dp)

public function get_helement_det_only(nI, nJ, iLutI, iLutJ, ic, ex, tParity, HElGen) result(hel)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nI(nel)
integer, intent(in) :: nJ(nel)
integer(kind=n_int), intent(in) :: iLutI(0:NIfTot)
integer(kind=n_int), intent(in) :: iLutJ(0:NIfTot)
integer, intent(in) :: ic
integer, intent(in) :: ex(2,ic)
logical, intent(in) :: tParity
real(kind=dp), intent(in) :: HElGen

Return Value real(kind=dp)

public function GetH0Element4(nI, HFDet)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nI(NEl)
integer, intent(in) :: HFDet(NEl)

Return Value real(kind=dp)

public function GetH0Element3(nI)

Arguments

Type IntentOptional Attributes Name
integer :: nI(nEl)

Return Value real(kind=dp)

public function ISUHFDET(NI, NEL)

Arguments

Type IntentOptional Attributes Name
integer :: NI(NEL)
integer :: NEL

Return Value logical

public function CALCT(nI, NEL)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nI(nEl)
integer, intent(in) :: NEL

Return Value real(kind=dp)


Subroutines

public subroutine DetPreFreezeInit_old()

Arguments

None

public subroutine DetPreFreezeInit()

Arguments

None

public subroutine DetCleanup()

Arguments

None

private subroutine GENFDET(fdet)

Arguments

Type IntentOptional Attributes Name
integer, intent(out) :: fdet(nel)

private subroutine GetH0Element(nI, nEl, Arr, nBasis, ECore, hEl)

Arguments

Type IntentOptional Attributes Name
integer :: nI(nEl)
integer :: nEl
real(kind=dp) :: Arr(nBasis,2)
integer :: nBasis
real(kind=dp) :: ECore
real(kind=dp) :: hEl

public subroutine DetFreezeBasis(GG)

Arguments

Type IntentOptional Attributes Name
integer :: GG(*)

public subroutine WriteDetBit(nUnit, iLutnI, lTerm)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nUnit
integer(kind=n_int), intent(in) :: iLutnI(0:NIfTot)
logical, intent(in) :: lTerm

public subroutine ModifyMomentum(FDet)

Arguments

Type IntentOptional Attributes Name
integer, intent(inout) :: FDet(NEl)

public subroutine ORDERBASIS(NBASIS, ARR, BRR, ORBORDER, nBasisMax, G1)

Arguments

Type IntentOptional Attributes Name
integer :: NBASIS
real(kind=dp) :: ARR(NBASIS,2)
integer :: BRR(NBASIS)
integer :: ORBORDER(8,2)
integer :: nBasisMax(5,*)
type(BasisFN) :: G1(NBASIS)

public subroutine GetUEGKE(I, J, K, ALat, tUEGTrueEnergies, tUEGOffset, k_offset, Energy, dUnscaledEnergy)

Arguments

Type IntentOptional Attributes Name
integer :: I
integer :: J
integer :: K
real(kind=dp) :: ALat(3)
logical :: tUEGTrueEnergies
logical :: tUEGOffset
real(kind=dp) :: k_offset(3)
real(kind=dp) :: Energy
real(kind=dp) :: dUnscaledEnergy

public subroutine WRITEBASIS(nunit, g1, nhg, ARR, brr)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nunit
type(BasisFN), intent(in) :: g1(nhg)
integer, intent(in) :: nhg
real(kind=dp) :: ARR(NHG,2)
integer, intent(in) :: brr(nhg)