small errata in divergence corrected

vgen/mt_grad_on_grid.F90

@@ -190,9 +190,9 @@ CONTAINS
       DO k = 1, nsp
          th = thet(k)
          ph = phi(k)
-         div_temp(kt+nsp,1) = SIN(th)*COS(ph)*gradx%gr(1,kt+nsp,jspins) + SIN(th)*SIN(ph)*grady%gr(1,kt+nsp,jspins) + COS(th)*gradz%gr(1,kt+nsp,jspins)&
-                             +COS(th)*COS(ph)*gradx%gr(2,kt+nsp,jspins) + COS(th)*SIN(ph)*grady%gr(2,kt+nsp,jspins) - SIN(th)*gradz%gr(2,kt+nsp,jspins)&
-                             -SIN(ph)*gradx%gr(3,kt+nsp,jspins)         + COS(ph)*grady%gr(3,kt+nsp,jspins)
+         div_temp(kt+nsp,1) = (SIN(th)*COS(ph)*gradx%gr(1,kt+nsp,jspins) + SIN(th)*SIN(ph)*grady%gr(1,kt+nsp,jspins) + COS(th)*gradz%gr(1,kt+nsp,jspins))&
+                             +(COS(th)*COS(ph)*gradx%gr(2,kt+nsp,jspins) + COS(th)*SIN(ph)*grady%gr(2,kt+nsp,jspins) - SIN(th)*gradz%gr(2,kt+nsp,jspins))/r&
+                             -(SIN(ph)*gradx%gr(3,kt+nsp,jspins)         + COS(ph)*grady%gr(3,kt+nsp,jspins))/(r*SIN(th))
       ENDDO ! k
    
       kt = kt+nsp

vgen/pw_grad_on_grid.F90

+!--------------------------------------------------------------------------------  
+! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
+! This file is part of FLEUR and available as free software under the conditions
+! of the MIT license as expressed in the LICENSE file in more detail.
+!--------------------------------------------------------------------------------
+MODULE m_pw_grad_on_grid
+   USE m_types
+   PRIVATE
+   REAL,PARAMETER:: d_15=1.e-15
+
+CONTAINS
+   SUBROUTINE pw_do_div(cell,stars,n,atoms,sphhar,sym,xcB,div)
+   !-----------------------------------------------------------------------------!
+   !By use of the cartesian components of a field and its cartesian derivatives  !
+   !in the interstitial space and vacuum:                                        !
+   !                                                                             !
+   !Make the divergence of said field in real space and store it as a source     !
+   !density, again represented by pw-coefficients in a potden.                   !
+   !                                                                             !
+   !Code by A. Neukirchen, September 2019                                        !
+   !-----------------------------------------------------------------------------! 
+   USE m_grdrsis
+   USE m_pw_tofrom_grid
+
+   IMPLICIT NONE
+   
+   CLASS(t_xcpot),INTENT(IN)     :: xcpot
+   INTEGER,INTENT(IN)            :: jspins
+   LOGICAL,INTENT(IN)            :: l_noco
+   TYPE(t_stars),INTENT(IN)      :: stars
+   TYPE(t_cell),INTENT(IN)       :: cell
+   TYPE(t_potden), dimension(3), INTENT(INOUT) :: xcB
+   TYPE(t_potden), INTENT(INOUT)               :: div
+
+   TYPE(t_gradients)                           :: gradx, grady, gradz
+
+   REAL :: r,th,ph
+   INTEGER :: jr, k, nsp, kt
+
+   ALLOCATE (gradx%gr(3,stars%kxc1_fft*stars%kxc2_fft*stars%kxc3_fft,jspins),grady%gr(3,atoms%jri(n)*nsp,jspins),gradz%gr(3,atoms%jri(n)*nsp,jspins))
+   ALLOCATE (div_temp(atoms%jri(n)*nsp,jspins))
+
+   CALL grdrsis(,cell,stars%kxc1_fft,stars%kxc2_fft,stars%kxc3_fft,gradx)
+   CALL mt_do_grad(xcpot, jspins, n, atoms, sphhar, sym, xcB(2)%mt(:,0:,n,:), grady)
+   CALL mt_do_grad(xcpot, jspins, n, atoms, sphhar, sym, xcB(3)%mt(:,0:,n,:), gradz)
+
+   kt = 0
+   DO jr = 1, atoms%jri(n)
+      r=atoms%rmsh(jr, n)
+      DO k = 1, nsp
+         th = thet(k)
+         ph = phi(k)
+         div_temp(kt+nsp,1) = (SIN(th)*COS(ph)*gradx%gr(1,kt+nsp,jspins) + SIN(th)*SIN(ph)*grady%gr(1,kt+nsp,jspins) + COS(th)*gradz%gr(1,kt+nsp,jspins))&
+                             +(COS(th)*COS(ph)*gradx%gr(2,kt+nsp,jspins) + COS(th)*SIN(ph)*grady%gr(2,kt+nsp,jspins) - SIN(th)*gradz%gr(2,kt+nsp,jspins))/r&
+                             -(SIN(ph)*gradx%gr(3,kt+nsp,jspins)         + COS(ph)*grady%gr(3,kt+nsp,jspins))/(r*SIN(th))
+      ENDDO ! k
+   
+      kt = kt+nsp
+   ENDDO ! jr
+   
+   CALL pw_from_grid(xcpot,stars,l_pw_w,v_in,v_out_pw,v_out_pw_w) 
+   CALL mt_from_grid(atoms, sphhar, n, jspins, div_temp, div%mt(:,0:,n,:))
+   
+   DEALLOCATE (ylh, wt, rx, thet, phi, ylht, ylhtt, ylhf, ylhff, ylhtf)
+   
+   END SUBROUTINE pw_do_div
+END MODULE m_pw_grad_on_grid