Remove readPotential calls in eigen_soc/eigenso.F90 and main/cdngen.F90

eigen/eigen.F90

@@ -9,7 +9,7 @@ MODULE m_eigen
 CONTAINS
   SUBROUTINE eigen(mpi,stars,sphhar,atoms,obsolete,xcpot,&
        sym,kpts,DIMENSION, vacuum, input, cell, enpara_in,banddos, noco,jij, oneD,hybrid,&
-       it,eig_id,inDen,results,v,vx)
+       it,eig_id,inDen,results,vTot,vx)
     !*********************************************************************
     !     sets up and solves the eigenvalue problem for a basis of lapws.
     !
@@ -28,7 +28,6 @@ CONTAINS
     USE m_hsvac
     USE m_od_hsvac
     USE m_usetup
-    USE m_pot_io
     USE m_eigen_diag
     USE m_add_vnonlocal
     USE m_subvxc
@@ -60,7 +59,7 @@ CONTAINS
     TYPE(t_sphhar),INTENT(IN)    :: sphhar
     TYPE(t_atoms),INTENT(IN)     :: atoms
     TYPE(t_potden),INTENT(IN)    :: inDen
-    TYPE(t_potden),INTENT(INOUT) :: v,vx
+    TYPE(t_potden),INTENT(INOUT) :: vTot,vx
 #ifdef CPP_MPI
     INCLUDE 'mpif.h'
 #endif
@@ -146,14 +145,9 @@ CONTAINS
 8120   FORMAT (' IT=',i4,'  ISEC1=',i4,' reduced diagonalization')
        l_wu = .TRUE.
     END IF
-   
-    !IF (mpi%irank.EQ.0) THEN
-    !   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
 
 999 CONTINUE
-    IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber      '/),(/it,v%iter/),&
+    IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber      '/),(/it,vTot%iter/),&
                                                     RESHAPE((/19,13,5,5/),(/2,2/)))
 
    
@@ -161,7 +155,7 @@ CONTAINS
     ! set energy parameters (normally to that, what we read in)
     !
     CALL lodpot(mpi,atoms,sphhar,obsolete,vacuum,&
-            input, v%mt,v%vacz, enpara_in, enpara)
+            input, vTot%mt,vTot%vacz, enpara_in, enpara)
     !
 
 
@@ -243,10 +237,10 @@ CONTAINS
     !  ..
     !  LDA+U
     IF ((atoms%n_u.GT.0)) THEN
-       ALLOCATE( v%mmpMat(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,atoms%n_u,input%jspins) )
-       CALL u_setup(sym,atoms,sphhar,input,enpara%el0(0:,:,:),inDen,v,mpi,results)
+       ALLOCATE( vTot%mmpMat(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,atoms%n_u,input%jspins) )
+       CALL u_setup(sym,atoms,sphhar,input,enpara%el0(0:,:,:),inDen,vTot,mpi,results)
     ELSE
-       ALLOCATE( v%mmpMat(-lmaxU_const:-lmaxU_const,-lmaxU_const:-lmaxU_const,1,2) )
+       ALLOCATE( vTot%mmpMat(-lmaxU_const:-lmaxU_const,-lmaxU_const:-lmaxU_const,1,2) )
     ENDIF
     !
     !--->    loop over k-points: each can be a separate task
@@ -275,8 +269,8 @@ CONTAINS
           CALL juDFT_error("eigen: Error during allocation of tlmplm, tdd  etc.",calledby ="eigen")
        ENDIF
        lh0=1
-       CALL tlmplm(sphhar,atoms,DIMENSION,enpara, jsp,1,mpi, v%mt(1,0,1,jsp),lh0,input, td,ud)
-       IF (input%l_f) CALL write_tlmplm(td,v%mmpMat,atoms%n_u>0,1,jsp,input%jspins)
+       CALL tlmplm(sphhar,atoms,DIMENSION,enpara, jsp,1,mpi, vTot%mt(1,0,1,jsp),lh0,input, td,ud)
+       IF (input%l_f) CALL write_tlmplm(td,vTot%mmpMat,atoms%n_u>0,1,jsp,input%jspins)
        CALL timestop("tlmplm")
 
        !---> pk non-collinear
@@ -286,8 +280,8 @@ CONTAINS
        IF (noco%l_noco) THEN
           isp = 2
           CALL timestart("tlmplm")
-          CALL tlmplm(sphhar,atoms,DIMENSION,enpara,isp,isp,mpi, v%mt(1,0,1,isp),lh0,input, td,ud)
-          IF (input%l_f) CALL write_tlmplm(td,v%mmpMat,atoms%n_u>0,2,2,input%jspins)
+          CALL tlmplm(sphhar,atoms,DIMENSION,enpara,isp,isp,mpi, vTot%mt(1,0,1,isp),lh0,input, td,ud)
+          IF (input%l_f) CALL write_tlmplm(td,vTot%mmpMat,atoms%n_u>0,2,2,input%jspins)
           CALL timestop("tlmplm")
        ENDIF
        !
@@ -317,7 +311,7 @@ CONTAINS
           !--->         set up interstitial hamiltonian and overlap matrices
           !
           CALL timestart("Interstitial Hamiltonian&Overlap")
-          CALL hsint(input,noco,jij,stars, v%pw(:,jsp),lapw,jsp, mpi%n_size,mpi%n_rank,kpts%bk(:,nk),cell,atoms,l_real,hamOvlp)
+          CALL hsint(input,noco,jij,stars, vTot%pw(:,jsp),lapw,jsp, mpi%n_size,mpi%n_rank,kpts%bk(:,nk),cell,atoms,l_real,hamOvlp)
 
           CALL timestop("Interstitial Hamiltonian&Overlap")
           !
@@ -326,7 +320,7 @@ CONTAINS
           IF (.NOT.l_wu) THEN
              CALL timestart("MT Hamiltonian&Overlap")
              CALL hsmt(DIMENSION,atoms,sphhar,sym,enpara, mpi%SUB_COMM,mpi%n_size,mpi%n_rank,jsp,input,mpi,&
-                  lmaxU_const, noco,cell, lapw, bkpt,v%mt,v%mmpMat, oneD,ud, kveclo,td,l_real,hamOvlp)
+                  lmaxU_const, noco,cell, lapw, bkpt,vTot%mt,vTot%mmpMat, oneD,ud, kveclo,td,l_real,hamOvlp)
              CALL timestop("MT Hamiltonian&Overlap")
           ENDIF
           !
@@ -340,7 +334,7 @@ CONTAINS
              
              
              IF( hybrid%l_subvxc ) THEN
-                CALL subvxc(lapw,kpts%bk(:,nk),DIMENSION,input,jsp,v%mt(:,0,:,:),atoms,ud,hybrid,enpara%el0,enpara%ello0,&
+                CALL subvxc(lapw,kpts%bk(:,nk),DIMENSION,input,jsp,vTot%mt(:,0,:,:),atoms,ud,hybrid,enpara%el0,enpara%ello0,&
                      sym, atoms%nlotot,kveclo, cell,sphhar, stars, xcpot,mpi,&
                      oneD,  hamovlp,vx)
              END IF
@@ -351,10 +345,10 @@ CONTAINS
           !
           CALL timestart("Vacuum Hamiltonian&Overlap")
           IF (input%film .AND. .NOT.oneD%odi%d1) THEN
-             CALL hsvac(vacuum,stars,DIMENSION, atoms, jsp,input,v%vacxy(1,1,1,jsp),v%vacz,enpara%evac0,cell, &
+             CALL hsvac(vacuum,stars,DIMENSION, atoms, jsp,input,vTot%vacxy(1,1,1,jsp),vTot%vacz,enpara%evac0,cell, &
                   bkpt,lapw,sym, noco,jij, mpi%n_size,mpi%n_rank,nv2,l_real,hamOvlp)
           ELSEIF (oneD%odi%d1) THEN
-             CALL od_hsvac(vacuum,stars,DIMENSION, oneD,atoms, jsp,input,v%vacxy(1,1,1,jsp),v%vacz, &
+             CALL od_hsvac(vacuum,stars,DIMENSION, oneD,atoms, jsp,input,vTot%vacxy(1,1,1,jsp),vTot%vacz, &
                   enpara%evac0,cell, bkpt,lapw, oneD%odi%M,oneD%odi%mb,oneD%odi%m_cyl,oneD%odi%n2d, &
                   mpi%n_size,mpi%n_rank,sym,noco,jij,nv2,l_real,hamOvlp)
           END IF
@@ -417,7 +411,7 @@ ENDIF
        DEALLOCATE (td%ind,td%tuulo,td%tdulo)
        DEALLOCATE (td%tuloulo)
     END DO ! spin loop ends
-    DEALLOCATE(v%mmpMat)
+    DEALLOCATE(vTot%mmpMat)
     DEALLOCATE (matind)
     IF (l_real) THEN
        DEALLOCATE(hamOvlp%a_r,hamOvlp%b_r)

eigen_soc/eigenso.F90

@@ -20,17 +20,13 @@ MODULE m_eigenso
   !**********************************************************************
   !
 CONTAINS
-  SUBROUTINE eigenso(eig_id, mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
-       obsolete,sym,cell,noco, input,kpts, oneD)
-    !
+  SUBROUTINE eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
+                     obsolete,sym,cell,noco,input,kpts,oneD,vTot)
+
     USE m_eig66_io, ONLY : read_eig,write_eig
     USE m_spnorb 
     USE m_alineso
-    USE m_pot_io
     USE m_types
-#ifdef CPP_MPI
-    USE m_mpi_bc_pot
-#endif
     IMPLICIT NONE
 
     TYPE(t_mpi),INTENT(IN)       :: mpi
@@ -46,13 +42,14 @@ CONTAINS
     TYPE(t_kpts),INTENT(IN)      :: kpts
     TYPE(t_sphhar),INTENT(IN)    :: sphhar
     TYPE(t_atoms),INTENT(IN)     :: atoms
+    TYPE(t_potden),INTENT(IN)    :: vTot
     !     ..
     !     .. Scalar Arguments ..
     INTEGER, INTENT (IN) :: eig_id       
     !     ..
     !     ..
     !     .. Local Scalars ..
-    INTEGER i,j,nk,jspin ,iter ,n ,l
+    INTEGER i,j,nk,jspin,n ,l
     INTEGER n_loc,n_plus,i_plus,n_end,nsz,nmat
     LOGICAL l_file,l_socvec   !,l_all
     INTEGER wannierspin
@@ -71,8 +68,6 @@ CONTAINS
     REAL,    ALLOCATABLE :: rsopplo(:,:,:,:),rsoploplop(:,:,:,:,:)
     COMPLEX, ALLOCATABLE :: zso(:,:,:),soangl(:,:,:,:,:,:)
 
-    REAL,    ALLOCATABLE :: vz(:,:,:),vr(:,:,:,:)
-    COMPLEX, ALLOCATABLE :: vzxy(:,:,:,:),vpw(:,:)
     TYPE(t_zmat)::zmat
 
     INTEGER :: ierr
@@ -86,21 +81,6 @@ CONTAINS
     !noco%phi=   noco%phi+pi_const
     ! now the definition of rotation matrices
     ! is equivalent to the def in the noco-routines
-    !
-    ! load potential by calling readPotential.
-    !
-    ALLOCATE ( vz(vacuum%nmzd,2,DIMENSION%jspd),vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd),&
-         vzxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,DIMENSION%jspd),vpw(stars%ng3,DIMENSION%jspd) )
-
-    IF (mpi%irank.EQ.0) THEN
-       CALL readPotential(stars,vacuum,atoms,sphhar,input,sym,POT_ARCHIVE_TYPE_TOT_const,&
-                          iter,vr,vpw,vz,vzxy)
-    END IF
-#ifdef CPP_MPI
-    CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,iter,vr,vpw,vz,vzxy)
-#endif
-
-    DEALLOCATE ( vz,vzxy,vpw )
 
     ALLOCATE(  usdus%us(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd), usdus%dus(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),&
          usdus%uds(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),usdus%duds(0:atoms%lmaxd,atoms%ntype,DIMENSION%jspd),&
@@ -142,7 +122,7 @@ CONTAINS
          soangl(atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,2,atoms%lmaxd,-atoms%lmaxd:atoms%lmaxd,2) )
 
     soangl(:,:,:,:,:,:) = CMPLX(0.0,0.0)
-    CALL spnorb( atoms,noco,input,mpi, enpara,vr, rsopp,rsoppd,rsopdp,rsopdpd,usdus,&
+    CALL spnorb( atoms,noco,input,mpi, enpara,vTot%mt, rsopp,rsoppd,rsopdp,rsopdpd,usdus,&
          rsoplop,rsoplopd,rsopdplo,rsopplo,rsoploplop, soangl)
     !
     !Check if SOC is to be scaled for some atom
@@ -276,7 +256,7 @@ CONTAINS
     DEALLOCATE (rsoplop,rsopdp,rsopdpd,rsopp,rsoppd,soangl)
 
 
-    DEALLOCATE ( vr,usdus%us,usdus%dus,usdus%uds,usdus%duds,usdus%ulos,usdus%dulos,usdus%uulon,usdus%dulon,usdus%ddn )
+    DEALLOCATE (usdus%us,usdus%dus,usdus%uds,usdus%duds,usdus%ulos,usdus%dulos,usdus%uulon,usdus%dulon,usdus%ddn)
     RETURN
   END SUBROUTINE eigenso
 END MODULE m_eigenso

main/cdngen.F90

@@ -11,7 +11,7 @@ CONTAINS
 
 SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
                   dimension,kpts,atoms,sphhar,stars,sym,obsolete,&
-                  enpara,cell,noco,jij,results,oneD,coreSpecInput,&
+                  enpara,cell,noco,jij,vTot,results,oneD,coreSpecInput,&
                   inIter,outDen)
 
    !*****************************************************
@@ -25,7 +25,6 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    USE m_prpqfftmap
    USE m_cdnval
    USE m_cdn_io
-   USE m_pot_io
    USE m_wrtdop
    USE m_cdntot
    USE m_cdnovlp
@@ -37,7 +36,6 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    USE m_types
    USE m_xmlOutput
 #ifdef CPP_MPI
-   USE m_mpi_bc_pot
    USE m_mpi_bc_potden
    USE m_mpi_bc_coreden
 #endif
@@ -64,6 +62,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    TYPE(t_sphhar),INTENT(IN)        :: sphhar
    TYPE(t_atoms),INTENT(IN)         :: atoms
    TYPE(t_coreSpecInput),INTENT(IN) :: coreSpecInput
+   TYPE(t_potden),INTENT(IN)        :: vTot
    TYPE(t_potden),INTENT(INOUT)     :: outDen
 
    !Scalar Arguments
@@ -87,9 +86,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    REAL tec(atoms%ntype,DIMENSION%jspd),rhTemp(dimension%msh,atoms%ntype,dimension%jspd)
    REAL chmom(atoms%ntype,dimension%jspd),clmom(3,atoms%ntype,dimension%jspd)
    INTEGER,ALLOCATABLE :: igq_fft(:)
-   REAL   ,ALLOCATABLE :: vz(:,:,:),vr(:,:,:,:)
    REAL   ,ALLOCATABLE :: qvac(:,:,:,:),qvlay(:,:,:,:,:)
-   COMPLEX,ALLOCATABLE :: vpw(:,:),vzxy(:,:,:,:)
    CHARACTER(LEN=20)   :: attributes(4)
 
    !pk non-collinear (start)
@@ -98,19 +95,6 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    COMPLEX,ALLOCATABLE :: qa21(:)
    !pk non-collinear (end)
 
-   !Read Potential and keep only vr(:,0,:,:) and vz
-   ALLOCATE(vpw(stars%ng3,dimension%jspd),vzxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,dimension%jspd))
-   ALLOCATE(vz(vacuum%nmzd,2,dimension%jspd),vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,dimension%jspd))
-   IF (mpi%irank.EQ.0) THEN
-      CALL readPotential(stars,vacuum,atoms,sphhar,input,sym,POT_ARCHIVE_TYPE_TOT_const,&
-                         iter,vr,vpw,vz,vzxy)
-   END IF
-#ifdef CPP_MPI
-   CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,&
-                   iter,vr,vpw,vz,vzxy)
-#endif
-   DEALLOCATE ( vpw,vzxy )
-
    iter = inIter
    CALL outDen%init(stars,atoms,sphhar,vacuum,oneD,DIMENSION%jspd,.FALSE.)
    archiveType = CDN_ARCHIVE_TYPE_CDN1_const
@@ -170,7 +154,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
       CALL timestart("cdngen: cdnval")
       CALL cdnval(eig_id,&
                   mpi,kpts,jspin,sliceplot,noco, input,banddos,cell,atoms,enpara,stars, vacuum,dimension,&
-                  sphhar,sym,obsolete,igq_fft,vr,vz(:,:,jspin),oneD,coreSpecInput,&
+                  sphhar,sym,obsolete,igq_fft,vTot%mt,vTot%vacz(:,:,jspin),oneD,coreSpecInput,&
                   outDen%mmpMat(-lmaxU_const:,-lmaxU_const:,:,jspin),results, outDen%pw,outDen%vacxy,outDen%mt,outDen%vacz,&
                   outDen%cdom,outDen%cdomvz,outDen%cdomvxy,qvac,qvlay,qa21, chmom,clmom)
       CALL timestop("cdngen: cdnval")
@@ -221,7 +205,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
 
             !add in core density
             IF (mpi%irank.EQ.0) THEN
-               CALL cored(input,jspin,atoms, outDen%mt,dimension, sphhar, vr(:,0,:,jspin), qint,rh,tec,seig)
+               CALL cored(input,jspin,atoms,outDen%mt,dimension,sphhar,vTot%mt(:,0,:,jspin), qint,rh,tec,seig)
                rhTemp(:,:,jspin) = rh(:,:,jspin)
                results%seigc = results%seigc + seig
                IF (input%jspins.EQ.2) THEN
@@ -284,7 +268,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
       IF (.NOT.sliceplot%slice) THEN
          !add in core density
          IF (mpi%irank.EQ.0) THEN
-            CALL coredr(input,atoms,seig, outDen%mt,dimension,sphhar,vr(:,0,:,:),qint,rh)
+            CALL coredr(input,atoms,seig, outDen%mt,dimension,sphhar,vTot%mt(:,0,:,:),qint,rh)
             results%seigc = results%seigc + seig
             IF (input%jspins.EQ.2) THEN
                DO jspin = 1,input%jspins
@@ -396,7 +380,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
                   !calculate the perpendicular part of the local moment
                   !and relax the angle of the local moment or calculate
                   !the constraint B-field.
-                  CALL m_perp(atoms,n,noco_new,vr(:,0,:,:),chmom,qa21,alphdiff)
+                  CALL m_perp(atoms,n,noco_new,vTot%mt(:,0,:,:),chmom,qa21,alphdiff)
                END IF
             END DO
             CALL closeXMLElement('magneticMomentsInMTSpheres')

main/fleur.F90

@@ -428,7 +428,7 @@ CONTAINS
                                ENDIF
                                ! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
                                CALL eigenso(eig_id,mpi,DIMENSION,stars,vacuum,atoms,sphhar,&
-                                    obsolete,sym,cell,noco,input,kpts, oneD)
+                                    obsolete,sym,cell,noco,input,kpts, oneD,vTot)
                                IF(noco%l_soc.AND.input%gw.EQ.2) THEN
                                   CLOSE(4649)
                                   INQUIRE(1014,opened=l_endit)
@@ -591,7 +591,7 @@ CONTAINS
              IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* New Charge "
              CALL cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
                          DIMENSION,kpts,atoms,sphhar,stars,sym,obsolete,&
-                         enpara,cell,noco,jij,results,oneD,coreSpecInput,&
+                         enpara,cell,noco,jij,vTot,results,oneD,coreSpecInput,&
                          inDen%iter,outDen)
 
              IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) dimension%neigd=dimension%neigd/2

main/vgen.F90

@@ -50,7 +50,6 @@ CONTAINS
     USE m_points
     USE m_fleur_vdw
 #ifdef CPP_MPI
-    USE m_mpi_bc_pot
     USE m_mpi_bc_potden
 #endif
     IMPLICIT NONE
@@ -842,9 +841,10 @@ CONTAINS
 
        ENDIF ! mpi%irank == 0
 
+       ! broadcast potentials
 #ifdef CPP_MPI
-       CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,vTot%iter,vTot%mt,vTot%pw,vTot%vacz,vTot%vacxy)
-       CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,vCoul%iter,vCoul%mt,vCoul%pw,vCoul%vacz,vCoul%vacxy)
+       CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vTot)
+       CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vCoul)
        CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,vx)
 #endif