OneEInts Module


Uses


Contents

Variables

Functions

Subroutines


Variables

Type Visibility Attributes Name Initial
real(kind=dp), public, dimension(:), POINTER :: TMATSYM
real(kind=dp), public, dimension(:, :), POINTER :: TMAT2D
real(kind=dp), public, pointer :: spin_free_tmat(:,:)
real(kind=dp), public, dimension(:), POINTER :: TMATSYM2
real(kind=dp), public, dimension(:, :), POINTER :: TMAT2D2
real(kind=dp), public, dimension(:,:,:), pointer :: OneEFieldInts
real(kind=dp), public, dimension(:), pointer :: FieldCore
real(kind=dp), public, dimension(:, :, :), pointer :: OneEPropInts
real(kind=dp), public, dimension(:), pointer :: PropCore
real(kind=dp), public, dimension(:, :, :), pointer :: OneEPropInts2
real(kind=dp), public, dimension(:,:,:), pointer :: OneEFieldInts2
logical, public :: tCPMDSymTMat = .false.
logical, public :: tOneElecDiag
integer(kind=TagIntType), public :: tagTMat2D = 0
integer(kind=TagIntType), public :: tagTMat2D2 = 0
integer(kind=TagIntType), public :: tagTMATSYM = 0
integer(kind=TagIntType), public :: tagTMATSYM2 = 0
integer(kind=TagIntType), public :: tagOneEPropInts = 0
integer(kind=TagIntType), public :: tagOneEPropInts2 = 0
integer(kind=TagIntType), public :: tagOneEFieldInts = 0
integer(kind=TagIntType), public :: tagOneEFieldInts2 = 0
integer(kind=TagIntType), public :: tagPropCore = 0
integer(kind=TagIntType), public :: tagFieldCore = 0

Functions

public pure function TMatInd(i, j)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: i
integer, intent(in) :: j

Return Value integer

public function NEWTMatInd(I, J)

Arguments

Type IntentOptional Attributes Name
integer :: I
integer :: J

Return Value integer

public elemental function GetTMatEl(i, j) result(ret)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: i
integer, intent(in) :: j

Return Value real(kind=dp)

public function GetPropIntEl(i, j, iprop) result(integral)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: i
integer, intent(in) :: j
integer, intent(in) :: iprop

Return Value real(kind=dp)

public function GetNewTMatEl(I, J) result(GetNEWTMATEl)

Arguments

Type IntentOptional Attributes Name
integer :: I
integer :: J

Return Value real(kind=dp)


Subroutines

public subroutine WriteTMat(NBASIS)

Arguments

Type IntentOptional Attributes Name
integer :: NBASIS

public subroutine CalcTMATSize(nBasis, iSize)

Arguments

Type IntentOptional Attributes Name
integer :: nBasis
integer :: iSize

public subroutine SetupTMAT(nBasis, iSS, iSize)

Arguments

Type IntentOptional Attributes Name
integer :: nBasis
integer :: iSS
integer :: iSize

public subroutine SetupFieldInts(nBasis, nFlds)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nBasis
integer, intent(in) :: nFlds

public subroutine SetupFieldInts2(nBasis, nFlds)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nBasis
integer, intent(in) :: nFlds

public subroutine SetupPropInts(nBasis)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nBasis

public subroutine SetupPropInts2(nBasisFrz)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nBasisFrz

public subroutine SetupTMAT2(nBasisfrz, iSS, iSize)

Arguments

Type IntentOptional Attributes Name
integer :: nBasisfrz
integer :: iSS
integer :: iSize

public subroutine DestroyTMat(NEWTMAT)

Arguments

Type IntentOptional Attributes Name
logical :: NEWTMAT

public subroutine DestroyPropInts()

Arguments

None

public subroutine SwapTMat()

Arguments

None

public subroutine SwapOneEPropInts(nBasisFrz, iNum)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nBasisFrz
integer, intent(in) :: iNum

public subroutine SwapOneEFieldInts(nBasisFrz, iNum)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nBasisFrz
integer, intent(in) :: iNum

public subroutine UpdateOneEInts(nBasis, nFields)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: nBasis
integer, intent(in) :: nFields