Eliminate mixDen and introduce vTemp

eigen/eigen.F90

@@ -233,18 +233,13 @@ CONTAINS
     !--->    loop over spins
     nspins = input%jspins
     IF (noco%l_noco) nspins = 1
-    !
-    !  ..
-    !  LDA+U
+
+    ! LDA+U
     IF ((atoms%n_u.GT.0)) THEN
-       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( vTot%mmpMat(-lmaxU_const:-lmaxU_const,-lmaxU_const:-lmaxU_const,1,2) )
-    ENDIF
-    !
-    !--->    loop over k-points: each can be a separate task
+    END IF
 
+    !--->    loop over k-points: each can be a separate task
     DO jsp = 1,nspins
        
 
@@ -411,7 +406,6 @@ ENDIF
        DEALLOCATE (td%ind,td%tuulo,td%tdulo)
        DEALLOCATE (td%tuloulo)
     END DO ! spin loop ends
-    DEALLOCATE(vTot%mmpMat)
     DEALLOCATE (matind)
     IF (l_real) THEN
        DEALLOCATE(hamOvlp%a_r,hamOvlp%b_r)

main/fleur.F90

@@ -102,8 +102,8 @@ CONTAINS
     TYPE(t_mpi)      :: mpi
     TYPE(t_coreSpecInput) :: coreSpecInput
     TYPE(t_wann)     :: wann
-    TYPE(t_potden)   :: vTot,vx,vCoul
-    TYPE(t_potden)   :: inDen, outDen, mixDen
+    TYPE(t_potden)   :: vTot,vx,vCoul,vTemp
+    TYPE(t_potden)   :: inDen, outDen
 
     !     .. Local Scalars ..
     INTEGER:: eig_id, archiveType
@@ -196,18 +196,19 @@ CONTAINS
     ALLOCATE (inDen%mmpMat(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,MAX(1,atoms%n_u),input%jspins))
     ! Initialize and load inDen density without density matrix(end)
 
-    ! Initialize mixDen density (start)
-    CALL mixDen%init(stars,atoms,sphhar,vacuum,oneD,input%jspins,.FALSE.)
-    IF (noco%l_noco) THEN
-       ALLOCATE (mixDen%cdom(stars%ng3),mixDen%cdomvz(vacuum%nmzd,2))
-       ALLOCATE (mixDen%cdomvxy(vacuum%nmzxyd,oneD%odi%n2d-1,2))
-       archiveType = CDN_ARCHIVE_TYPE_NOCO_const
+    ! Initialize potentials (start)
+    CALL vTot%init(stars,atoms,sphhar,vacuum,oneD,DIMENSION%jspd,noco%l_noco)
+    CALL vCoul%init(stars,atoms,sphhar,vacuum,oneD,DIMENSION%jspd,noco%l_noco)
+    CALL vx%init(stars%ng3,atoms%jmtd,sphhar%nlhd,atoms%ntype,DIMENSION%jspd,.FALSE.)
+    CALL vTemp%init(stars,atoms,sphhar,vacuum,oneD,DIMENSION%jspd,noco%l_noco)
+    IF ((atoms%n_u.GT.0)) THEN
+       ALLOCATE(vTot%mmpMat(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,atoms%n_u,input%jspins))
+       ALLOCATE(vTemp%mmpMat(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,atoms%n_u,input%jspins))
     ELSE
-       ALLOCATE (mixDen%cdom(1),mixDen%cdomvz(1,1),mixDen%cdomvxy(1,1,1))
-       archiveType = CDN_ARCHIVE_TYPE_CDN1_const
+       ALLOCATE(vTot%mmpMat(-lmaxU_const:-lmaxU_const,-lmaxU_const:-lmaxU_const,1,2))
+       ALLOCATE(vTemp%mmpMat(-lmaxU_const:-lmaxU_const,-lmaxU_const:-lmaxU_const,1,2))
     ENDIF
-    ALLOCATE (mixDen%mmpMat(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,MAX(1,atoms%n_u),input%jspins))
-    ! Initialize mixDen density (end)
+    ! Initialize potentials (end)
 
     DO WHILE (l_cont)
 
@@ -393,9 +394,11 @@ CONTAINS
                                ! WRITE(6,fmt='(A)') 'Starting 1st variation ...'
                                CALL timestart("eigen")
                                IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* Eigenvalue problem "
+                               vTemp = vTot
                                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,vTot,vx)
+                                    it,eig_id,inDen,results,vTemp,vx)
+                               vTot%mmpMat = vTemp%mmpMat
                                eig_idList(pc) = eig_id
                                CALL timestop("eigen")
                                !
@@ -675,8 +678,7 @@ CONTAINS
              !
              CALL timestart("mixing")
              IF (mpi%irank==0) WRITE(*,"(a)",advance="no") "* Mixing distance: "
-             CALL mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,hybrid,archiveType,inDen,outDen,results,mixDen)
-             inDen = mixDen
+             CALL mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,hybrid,archiveType,inDen,outDen,results)
              CALL timestop("mixing")
 
              WRITE (6,FMT=8130) it

main/mix.F90

@@ -16,7 +16,7 @@ MODULE m_mix
 CONTAINS
 
 SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
-               hybrid,archiveType,inDen,outDen,results,mixDen)
+               hybrid,archiveType,inDen,outDen,results)
 
 #include"cpp_double.h"
 
@@ -44,9 +44,9 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
    TYPE(t_cell),INTENT(IN)       :: cell
    TYPE(t_sphhar),INTENT(IN)     :: sphhar
    TYPE(t_atoms),INTENT(INOUT)   :: atoms !n_u is modified temporarily
-   TYPE(t_potden),INTENT(IN)     :: inDen, outDen
+   TYPE(t_potden),INTENT(IN)     :: outDen
    TYPE(t_results),INTENT(INOUT) :: results
-   TYPE(t_potden),INTENT(INOUT)  :: mixDen
+   TYPE(t_potden),INTENT(INOUT)  :: inDen
    INTEGER, INTENT(IN)           :: archiveType
 
    !Local Scalars
@@ -199,14 +199,14 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
    END IF
 
    !initiatlize mixed density and extract it with brysh2 call
-   mixDen%cdom = CMPLX(0.0,0.0)
-   mixDen%cdomvz = CMPLX(0.0,0.0)
-   mixDen%cdomvxy = CMPLX(0.0,0.0)
-   mixDen%mmpMat = CMPLX(0.0,0.0)
+   inDen%cdom = CMPLX(0.0,0.0)
+   inDen%cdomvz = CMPLX(0.0,0.0)
+   inDen%cdomvxy = CMPLX(0.0,0.0)
+   inDen%mmpMat = CMPLX(0.0,0.0)
 
-   CALL brysh2(input,stars,atoms,sphhar,noco,vacuum,sym,sm,mixDen%mmpMat,oneD,&
-               mixDen%pw,mixDen%mt,mixDen%vacz,mixDen%vacxy,mixDen%cdom,&
-               mixDen%cdomvz,mixDen%cdomvxy) 
+   CALL brysh2(input,stars,atoms,sphhar,noco,vacuum,sym,sm,inDen%mmpMat,oneD,&
+               inDen%pw,inDen%mt,inDen%vacz,inDen%vacxy,inDen%cdom,&
+               inDen%cdomvz,inDen%cdomvxy) 
 
    !calculate the distance of charge densities...
 
@@ -272,17 +272,17 @@ SUBROUTINE mix(stars,atoms,sphhar,vacuum,input,sym,cell,noco,oneD,&
 
    !fix charge of the new density
    CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,&
-             mixDen%pw,mixDen%vacxy,mixDen%mt,mixDen%vacz,.FALSE.,.false., fix)
+             inDen%pw,inDen%vacxy,inDen%mt,inDen%vacz,.FALSE.,.false., fix)
 
    !write out mixed density
    CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
-                     1,results%last_distance,results%ef,.TRUE.,iter,mixDen%mt,mixDen%pw,mixDen%vacz,&
-                     mixDen%vacxy,mixDen%cdom,mixDen%cdomvz,mixDen%cdomvxy)
-   mixDen%iter = inDen%iter + 1
+                     1,results%last_distance,results%ef,.TRUE.,iter,inDen%mt,inDen%pw,inDen%vacz,&
+                     inDen%vacxy,inDen%cdom,inDen%cdomvz,inDen%cdomvxy)
+   inDen%iter = inDen%iter + 1
 
    IF (atoms%n_u > 0) THEN
       OPEN (69,file='n_mmp_mat',status='replace',form='formatted')
-      WRITE (69,'(7f20.13)') mixDen%mmpMat(:,:,:,:)
+      WRITE (69,'(7f20.13)') inDen%mmpMat(:,:,:,:)
       CLOSE (69)
    ENDIF
 

main/vgen.F90

@@ -69,7 +69,7 @@ CONTAINS
     TYPE(t_sphhar),INTENT(IN)       :: sphhar
     TYPE(t_atoms),INTENT(INOUT)     :: atoms !vr0 is updated
     TYPE(t_potden), INTENT(IN)      :: den
-    TYPE(t_potden),INTENT(OUT)      :: vTot,vx,vCoul
+    TYPE(t_potden),INTENT(INOUT)    :: vTot,vx,vCoul
     !     ..
     !     .. Scalar Arguments ..
     LOGICAL, INTENT (IN) :: reap
@@ -122,14 +122,12 @@ CONTAINS
     !     ivac=1: upper (positive z) vacuum
     !     units: hartrees
     !
-    CALL vTot%init(stars,atoms,sphhar,vacuum,oneD,DIMENSION%jspd,noco%l_noco)
-    CALL vCoul%init(stars,atoms,sphhar,vacuum,oneD,DIMENSION%jspd,noco%l_noco)
+
     ALLOCATE ( alphm(stars%ng2,2),excpw(stars%ng3),excxy(vacuum%nmzxyd,oneD%odi%n2d-1,2),&
          vbar(dimension%jspd),af1(3*stars%mx3),bf1(3*stars%mx3),xp(3,dimension%nspd),&
          vpw_exx(stars%ng3,dimension%jspd),vpw_wexx(stars%ng3,dimension%jspd),&
          excz(vacuum%nmzd,2),excr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype),&
          vpw_w(stars%ng3,dimension%jspd),vxpw_w(stars%ng3,dimension%jspd),psq(stars%ng3) )
-    CALL vx%init(stars%ng3,atoms%jmtd,sphhar%nlhd,atoms%ntype,DIMENSION%jspd,.FALSE.)
     vTot%iter = den%iter
 
     CALL workDen%init(stars,atoms,sphhar,vacuum,oneD,DIMENSION%jspd,.FALSE.)