Eliminate disc storage of Coulomb potential

eigen/eigen.F90

@@ -38,9 +38,6 @@ CONTAINS
     !USE m_icorrkeys
     USE m_eig66_io, ONLY : open_eig, write_eig, close_eig,read_eig
     USE m_xmlOutput
-#ifdef CPP_MPI
-    USE m_mpi_bc_pot
-#endif
 
     IMPLICIT NONE
     TYPE(t_results),INTENT(INOUT):: results
@@ -154,10 +151,6 @@ CONTAINS
     !   CALL readPotential(stars,vacuum,atoms,sphhar,input,sym,POT_ARCHIVE_TYPE_TOT_const,&
     !                      v%iter,v%mt,v%pw,v%vacz,v%vacxy)
     !END IF
-#ifdef CPP_MPI
-    CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,&
-                    v%iter,v%mt,v%pw,v%vacz,v%vacxy)
-#endif
 
 999 CONTINUE
     IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber      '/),(/it,v%iter/),&

main/fleur.F90

@@ -102,7 +102,7 @@ CONTAINS
     TYPE(t_mpi)      :: mpi
     TYPE(t_coreSpecInput) :: coreSpecInput
     TYPE(t_wann)     :: wann
-    TYPE(t_potden)   :: v,vx
+    TYPE(t_potden)   :: vTot,vx,vCoul
     TYPE(t_potden)   :: inDen, outDen, mixDen
 
     !     .. Local Scalars ..
@@ -301,7 +301,7 @@ CONTAINS
 
              !HF
              IF (hybrid%l_hybrid) CALL  calc_hybrid(hybrid,kpts,atoms,input,DIMENSION,mpi,noco,&
-                                                    cell,vacuum,oneD,banddos,results,sym,xcpot,v,it)
+                                                    cell,vacuum,oneD,banddos,results,sym,xcpot,vTot,it)
              !#endif
 
              DO pc = 1, wann%nparampts
@@ -320,7 +320,7 @@ CONTAINS
                    CALL timestart("generation of potential")
                    IF (mpi%irank==0) WRITE(*,"(a)",advance="no") " * Potential generation "
                    CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,&
-                        sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,inDen,v,vx)
+                        sym,obsolete,cell, oneD,sliceplot,mpi ,results,noco,inDen,vTot,vx,vCoul)
                    CALL timestop("generation of potential")
 
                    IF (mpi%irank.EQ.0) THEN
@@ -395,7 +395,7 @@ CONTAINS
                                IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* Eigenvalue problem "
                                CALL eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
                                     sym,kpts,DIMENSION,vacuum,input,cell,enpara,banddos,noco,jij,oneD,hybrid,&
-                                    it,eig_id,inDen,results,v,vx)
+                                    it,eig_id,inDen,results,vTot,vx)
                                eig_idList(pc) = eig_id
                                CALL timestop("eigen")
                                !
@@ -627,7 +627,7 @@ CONTAINS
                    input%total = .FALSE.
                    CALL timestart("generation of potential (total)")
                    CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,sym,&
-                        obsolete,cell,oneD,sliceplot,mpi, results,noco,outDen,v,vx)
+                        obsolete,cell,oneD,sliceplot,mpi, results,noco,outDen,vTot,vx,vCoul)
                    CALL timestop("generation of potential (total)")
 
                    CALL potdis(stars,vacuum,atoms,sphhar, input,cell,sym)
@@ -636,7 +636,7 @@ CONTAINS
                 !----> total energy
                 CALL timestart('determination of total energy')
                 CALL totale(atoms,sphhar,stars,vacuum,DIMENSION,&
-                     sym,input,noco,cell,oneD,xcpot,hybrid,it,results)
+                     sym,input,noco,cell,oneD,xcpot,hybrid,vTot,vCoul,it,results)
 
                 CALL timestop('determination of total energy')
 

main/totale.f90

@@ -6,7 +6,7 @@
 MODULE m_totale
 CONTAINS
   SUBROUTINE totale(atoms,sphhar,stars,vacuum,dimension, &
-       sym,input,noco,cell,oneD, xcpot,hybrid, it,results)
+       sym,input,noco,cell,oneD, xcpot,hybrid,vTot,vCoul,it,results)
     !
     !     ***************************************************
     !     subroutine calculates the total energy 
@@ -64,6 +64,7 @@ CONTAINS
     TYPE(t_sphhar),INTENT(IN)       :: sphhar
     TYPE(t_atoms),INTENT(IN)        :: atoms
     TYPE(t_dimension),INTENT(IN)    :: dimension
+    TYPE(t_potden),INTENT(IN)       :: vTot,vCoul
     !     ..
     !     .. Scalar Arguments ..
     INTEGER,INTENT (IN) :: it      
@@ -149,26 +150,15 @@ CONTAINS
     CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
                      CDN_INPUT_DEN_const,0,fermiEnergyTemp,l_qfix,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
 
-    !+for
-    !     ---> reload the COULOMB potential
-    !
-    CALL readPotential(stars,vacuum,atoms,sphhar,input,sym,POT_ARCHIVE_TYPE_COUL_const,&
-                       iter,vr,vpw,vz,vxy)
-    !
-    !     CLASSICAL HELLMAN-FEYNMAN FORCE
-    !
-    CALL force_a3(atoms,sphhar, input, rho,vr, results%force)
-    !
+
+    ! CLASSICAL HELLMAN-FEYNMAN FORCE
+    CALL force_a3(atoms,sphhar, input, rho,vCoul%mt, results%force)
+
     IF (input%l_f) THEN
-       !
-       !       core contribution to force: needs TOTAL POTENTIAL and core charge
-       CALL readPotential(stars,vacuum,atoms,sphhar,input,sym,POT_ARCHIVE_TYPE_TOT_const,&
-                          iter,vr,vpw,vz,vxy)
+       ! core contribution to force: needs TOTAL POTENTIAL and core charge
+       CALL force_a4(atoms,sphhar,input,dimension, vTot%mt, results%force)
 
-       CALL force_a4(atoms,sphhar,input,dimension, vr, results%force)
-       !
     ENDIF
-    !
 
     !-for
     !     ---> add spin-up and spin-down charge density for lh=0

mpi/mpi_bc_potden.F90

@@ -24,18 +24,21 @@ CONTAINS
    TYPE(t_potden),INTENT(INOUT)  :: potden
 
    INTEGER :: n, ierr(3)
-   LOGICAL :: l_nocoAlloc, l_denMatAlloc
+   LOGICAL :: l_nocoAlloc, l_denMatAlloc, l_vaczAlloc
 
    CALL MPI_BCAST(potden%iter,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
 
    l_nocoAlloc = .FALSE.
    l_denMatAlloc = .FALSE.
+   l_vaczAlloc = .FALSE.
    IF(mpi%irank.EQ.0) THEN
       IF (ALLOCATED(potden%cdom)) l_nocoAlloc = .TRUE.
       IF (ALLOCATED(potden%mmpMat)) l_denMatAlloc = .TRUE.
+      IF (ALLOCATED(potden%vacz)) l_vaczAlloc = .TRUE.
    END IF
    CALL MPI_BCAST(l_nocoAlloc,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
    CALL MPI_BCAST(l_denMatAlloc,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
+   CALL MPI_BCAST(l_vaczAlloc,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
    IF((mpi%irank.NE.0).AND.l_nocoAlloc) THEN
       IF (noco%l_noco) THEN
          IF(.NOT.ALLOCATED(potden%cdom)) ALLOCATE (potden%cdom(stars%ng3))
@@ -65,11 +68,13 @@ CONTAINS
    n = atoms%jmtd * (sphhar%nlhd+1) * atoms%ntype * input%jspins
    CALL MPI_BCAST(potden%mt,n,MPI_DOUBLE,0,mpi%mpi_comm,ierr)
 
-   n = vacuum%nmzd * 2 * SIZE(potden%vacz,3)
-   CALL MPI_BCAST(potden%vacz,n,MPI_DOUBLE,0,mpi%mpi_comm,ierr)
+   IF (l_vaczAlloc) THEN
+      n = vacuum%nmzd * 2 * SIZE(potden%vacz,3)
+      CALL MPI_BCAST(potden%vacz,n,MPI_DOUBLE,0,mpi%mpi_comm,ierr)
 
-   n = vacuum%nmzxyd * (stars%ng2-1) * 2 * input%jspins
-   CALL MPI_BCAST(potden%vacxy,n,MPI_DOUBLE_COMPLEX,0,mpi%mpi_comm,ierr)
+      n = vacuum%nmzxyd * (stars%ng2-1) * 2 * input%jspins
+      CALL MPI_BCAST(potden%vacxy,n,MPI_DOUBLE_COMPLEX,0,mpi%mpi_comm,ierr)
+   END IF
 
    IF (l_nocoAlloc) THEN
       n = SIZE(potden%cdom,1)