fixed/changed output of coulomb potential for gw

io/writeBasis.F90

@@ -118,6 +118,8 @@ SUBROUTINE writeBasis(input,noco,kpts,atoms,sym,cell,enpara,vTot,vCoul,vx,mpi,DI
       INTEGER jsp,nk,l,itype
       INTEGER numbands, nbasfcn, ndbands !ndbands number of bands without highest (degenerate)
 
+    !WRITE(5000,*) 'writeBasis entry'
+
     CALL force%init1(input,atoms)
 
     IF (noco%l_mperp) THEN
@@ -611,9 +613,17 @@ write(*,*)numbands,ndbands
    CALL h5fclose_f(fileID, hdfError)  
 !-------------------------write potential--------------------
 
-   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_TOT_const,vTot%iter,vTot%mt,vTot%pw,vTot%vacz,vTot%vacxy)
-   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_COUL_const,vCoul%iter,vCoul%mt,vCoul%pw,vCoul%vacz,vCoul%vacxy)
-   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_X_const,vx%iter,vx%mt,vx%pw,vx%vacz,vx%vacxy)
+   WRITE(6000,*) ALLOCATED(vCoul%pw)
+   WRITE(6000,*) ALLOCATED(vCoul%pw_w)
+   FLUSH(6000)
+   DO i = 1, stars%ng3
+      WRITE(6000,'(i7,4f15.8)') i, REAL(vCoul%pw(i,1)), REAL(vCoul%pw_w(i,1))
+      WRITE(6001,'(i7,4f15.8)') i, REAL(vTot%pw(i,1)), REAL(vTot%pw_w(i,1))
+   END DO
+
+   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_TOT_const,vTot%iter,vTot%mt,vTot%pw_w,vTot%vacz,vTot%vacxy)
+   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_COUL_const,vCoul%iter,vCoul%mt,vCoul%pw_w,vCoul%vacz,vCoul%vacxy)
+   CALL writePotential(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,POT_ARCHIVE_TYPE_X_const,vx%iter,vx%mt,vx%pw_w,vx%vacz,vx%vacxy)
 
 
 

main/vgen.F90

@@ -55,6 +55,8 @@ CONTAINS
 
       TYPE(t_potden)                    :: workden,denRot
 
+      INTEGER :: ispin, i
+
       if (mpi%irank==0) WRITE (6,FMT=8000)
 8000  FORMAT (/,/,t10,' p o t e n t i a l   g e n e r a t o r',/)
 
@@ -79,6 +81,13 @@ CONTAINS
       CALL vCoul%copy_both_spin(vTot)
       vCoul%mt(:,:,:,input%jspins)=vCoul%mt(:,:,:,1)
 
+      DO ispin = 1, input%jspins
+         DO i = 1, stars%ng3
+            vcoul%pw(i,ispin) = vcoul%pw(i,ispin) / stars%nstr(i)
+            vcoul%pw_w(i,ispin) = vcoul%pw_w(i,ispin) / stars%nstr(i)  !this normalization is needed for gw
+         END DO
+      END DO
+
       IF (noco%l_noco) THEN
          CALL denRot%init(stars,atoms,sphhar,vacuum,input%jspins,noco%l_noco,0)
          denRot=den
@@ -90,7 +99,7 @@ CONTAINS
 
       !ToDo, check if this is needed for more potentials as well...
       CALL vgen_finalize(atoms,stars,vacuum,sym,noco,input,vTot,denRot)
-      DEALLOCATE(vcoul%pw_w)
+      !DEALLOCATE(vcoul%pw_w)
 
       CALL bfield(input,noco,atoms,field,vTot)
 

[Daniel Wortmann]

Please do not put such a code that is specific for a particlar mode into the most general place :-)

[Daniel Wortmann]

Its is not only code at the wrong place, it is also broken :-(