vasp_interface.F90 Source File

module vasp_interface

    use constants, only: dp, stdout
    implicit none
    public
    save

    integer, allocatable :: KPntInd(:)
    real(dp), allocatable :: eigv(:), kpnts(:, :)
    real(dp) :: xi

    integer :: nKP, nStates, KPMsh(3)

contains

    subroutine NECIReceiveVASPData(vasp_nbands, vasp_nkpts, vasp_kpnts, vasp_kpmsh, vasp_xi, vasp_kpntind, vasp_eigv, vasp_umat2D, vasp_nEl)
        use constants, only: dp
        use SystemData, only: nEl
        use UMatCache, only: SetupUMatCache, UMat2D, tagUMat2D, tUMat2D
        use global_utilities
        use HElem
        implicit none
        integer :: vasp_nbands, vasp_nkpts, vasp_kpntind(vasp_nbands * vasp_nkpts), vasp_kpmsh(3)
        real(dp) :: vasp_kpnts(3, vasp_nkpts), vasp_xi, vasp_eigv(vasp_nbands * vasp_nkpts)
        integer :: vasp_nEl
#ifdef CMPLX_
        complex(dp) :: vasp_umat2d(vasp_nbands * vasp_nkpts, vasp_nbands * vasp_nkpts)
#else
        real(dp) :: vasp_umat2d(vasp_nbands * vasp_nkpts, vasp_nbands * vasp_nkpts)
#endif
        integer :: i, j, ierr
        character(*), parameter :: thisroutine = 'NECIReceiveVASPData'

        nKP = vasp_nkpts
        nStates = vasp_nbands * vasp_nkpts

        write(stdout, *) 'nkp', nKP
        write(stdout, *) 'kp'
        do i = 1, nKP
            write(stdout, *) vasp_kpnts(:, i)
        end do
        nEl = vasp_nEl * nKP

        allocate(KPNTInd(nStates))
        allocate(eigv(nStates))
        allocate(kpnts(3, nKP))

        KPMsh(:) = vasp_kpmsh(:)
        KPNTInd(:) = vasp_kpntind(:)
        eigv(:) = vasp_eigv(:)
        kpnts(:, :) = vasp_kpnts(:, :)
        xi = vasp_xi

        ! Set up UMat2D
        tUMat2D = .TRUE.
        allocate(UMat2D(nStates, nStates), STAT=ierr)
        call LogMemAlloc('UMat2D', nStates**2, HElement_t_size * 8, thisroutine, tagUMat2D, ierr)
        do i = 1, nStates
            do j = 1, nStates
                UMat2D(i, j) = (vasp_umat2d(i, j))
            end do
        end do

        return
    end subroutine NECIReceiveVASPData

end module vasp_interface