SetupPropInts Subroutine

public subroutine SetupPropInts(nBasis)

Arguments

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

Source Code

    subroutine SetupPropInts(nBasis)
        implicit none
        integer, intent(in) :: nBasis
        integer :: ierr, iSize
        character(*), parameter :: t_r = 'SetupPropertyInts'

        ! Using a square array to hold <i|h|j> (incl. elements which are
        ! zero by symmetry).
        allocate(OneEPropInts(nBasis, nBasis, iNumPropToEst), STAT=ierr)
        iSize = NBasis * NBasis * iNumPropToEst
        call LogMemAlloc('OneEPropInts', nBasis * nBasis * iNumPropToEst, HElement_t_size * 8, t_r, tagOneEPropInts)
        OneEPropInts = (0.0_dp)
        allocate(PropCore(iNumPropToEst), STAT=ierr)
        call LogMemAlloc('PropCore', iNumPropToEst, dp, t_r, tagPropCore)
        PropCore = 0.0d0

    end subroutine SetupPropInts