Line data    Source code

       1             : MODULE m_vvac_xc
       2             :   use m_juDFT
       3             :   private
       4             :   !These used to be inputs for testing...
       5             :   INTEGER,PARAMETER:: fixed_ndvgrd=6
       6             :   REAL,PARAMETER   :: fixed_chng=-0.1e-11
       7             : 
       8             :   public vvac_xc
       9             :   !-----------------------------------------------------------------------
      10             :   !     calculates 2-d star function coefficients of exchange-correlation*
      11             :   !     potential in the vacuum regions and adds them to the corresponding
      12             :   !     coeffs of the coulomb potential            c.l.fu, r.podloucky   *
      13             :   !     for the gradient contribution.   t.a. 1996
      14             :   !-----------------------------------------------------------------------
      15             : CONTAINS
      16          44 :   SUBROUTINE vvac_xc(ifftd2,stars,vacuum,noco ,cell,xcpot,input,den, vxc,exc)
      17             : 
      18             :     !-----------------------------------------------------------------------
      19             :     !     instead of vvacxcor.f: the different exchange-correlation
      20             :     !     potentials defined through the key icorr are called through
      21             :     !     the driver subroutine vxcallg.f, subroutines vectorized
      22             :     !     in case of total = .true. calculates the ex-corr. energy
      23             :     !     density through the driver subroutine excallg.f
      24             :     !     ** r.pentcheva 08.05.96
      25             :     !-----------------------------------------------------------------------
      26             : 
      27             :     USE m_types
      28             :     USE m_types_xcpot_libxc
      29             :     use m_constants
      30             :     USE m_grdrsvac
      31             :     USE m_grdchlh
      32             :     USE m_mkgz
      33             :     USE m_mkgxyz3
      34             :     ! 
      35             :     ! 
      36             :     USE m_fft2d
      37             :     use m_vac_tofrom_grid
      38             :     USE m_libxc_postprocess_gga
      39             :     IMPLICIT NONE
      40             : 
      41             :     CLASS(t_xcpot),INTENT(IN)    :: xcpot
      42             :      
      43             :     TYPE(t_input),INTENT(IN)     :: input
      44             :     TYPE(t_vacuum),INTENT(IN)    :: vacuum
      45             :     TYPE(t_noco),INTENT(IN)      :: noco
      46             :     TYPE(t_stars),INTENT(IN)     :: stars
      47             :     TYPE(t_cell),INTENT(IN)      :: cell
      48             :     TYPE(t_potden),INTENT(IN)    :: den
      49             :     TYPE(t_potden),INTENT(INOUT) :: vxc
      50             :     TYPE(t_potden),INTENT(INOUT) :: exc
      51             :     !     ..
      52             :     !     .. Scalar Arguments ..
      53             :     INTEGER, INTENT (IN) :: ifftd2
      54             : 
      55             :     !     ..
      56             :     !     .. Local Scalars ..
      57             :     INTEGER :: js,nt,i,iq,irec2,nmz0,nmzdiff,ivac,ip,ngrid
      58             :     REAL    :: rhti,zro,fgz,rhmnv,d_15,bmat1(3,3),rd
      59             :     LOGICAL :: l_libxc
      60             :     !     ..
      61             :     !     .. Local Arrays ..
      62          44 :     REAL, ALLOCATABLE :: rho(:,:),v_xc(:,:),v_x(:,:),e_xc(:,:)
      63             : 
      64          44 :     TYPE(t_gradients)::grad
      65             : 
      66             :     !     .. unused input (needed for other noco GGA-implementations) ..
      67             :     
      68          44 :     l_libxc=.FALSE.
      69             : 
      70             :     !SELECT TYPE(xcpot)
      71             :     !TYPE IS (t_xcpot_libxc)
      72             :     !   IF (xcpot%needs_grad()) THEN
      73             :     !      CALL judft_error("libxc GGA functionals not implemented in film setups")
      74             :     !   END IF
      75             :     !END SELECT
      76             : 
      77          44 :     ngrid=vacuum%nvac*(vacuum%nmzxy*ifftd2+vacuum%nmz)
      78             : 
      79          44 :     if (xcpot%needs_grad()) CALL xcpot%alloc_gradients(ngrid,input%jspins,grad)
      80         352 :     allocate(rho(ngrid,input%jspins),v_xc(ngrid,input%jspins),v_x(ngrid,input%jspins))
      81    13870602 :     rho=0.0
      82          44 :     call vac_to_grid(xcpot%needs_grad(),ifftd2,input%jspins,vacuum,noco%l_noco,cell,den%vac,stars,rho,grad)
      83             : 
      84             :     !         calculate the exchange-correlation potential in  real space
      85             :     !
      86          44 :     CALL xcpot%get_vxc(input%jspins,rho,v_xc,v_x,grad)
      87             : 
      88             :     SELECT TYPE(xcpot)
      89             :     TYPE IS (t_xcpot_libxc)
      90           0 :        l_libxc=.TRUE.
      91           0 :        IF (xcpot%needs_grad()) THEN
      92           0 :           CALL libxc_postprocess_gga_vac(xcpot,input,cell,stars,vacuum ,v_xc,grad)
      93           0 :           CALL libxc_postprocess_gga_vac(xcpot,input,cell,stars,vacuum ,v_x,grad)
      94             :        END IF
      95             :     END SELECT
      96             : 
      97          44 :     call vac_from_grid(stars,vacuum,v_xc,ifftd2,vxc%vac)
      98             : 
      99             :     !IF (l_libxc.AND.xcpot%needs_grad()) THEN
     100             :     !   CALL save_npy('vxc_gga_vac_libxc.npy',v_xc)
     101             :     !ELSE IF (l_libxc.AND.(.NOT.xcpot%needs_grad())) THEN
     102             :     !  CALL save_npy('vxc_lda_vac_libxc.npy',v_xc)
     103             :     !ELSE IF ((.NOT.l_libxc).AND.xcpot%needs_grad()) THEN
     104             :     !   CALL save_npy('vxc_gga_vac_inbuild.npy',v_xc)
     105             :     !ELSE
     106             :     !  CALL save_npy('vxc_lda_vac_inbuild.npy',v_xc)
     107             :     !END IF
     108             : 
     109          44 :     IF (ALLOCATED(exc%vac)) THEN
     110    11398676 :       ALLOCATE ( e_xc(ngrid,1) ); e_xc=0.0
     111          44 :       CALL xcpot%get_exc(input%jspins,rho,e_xc(:,1),grad, mt_call=.False.)
     112          44 :       CALL vac_from_grid(stars,vacuum,e_xc,ifftd2,exc%vac)
     113             :     ENDIF
     114             : 
     115             : 
     116          44 :   END SUBROUTINE vvac_xc
     117          44 : END MODULE m_vvac_xc