Add eig array to t_results type

cdn/cdnval.F90

@@ -308,9 +308,12 @@ CONTAINS
        ! Synchronizes the RMA operations
        CALL MPI_BARRIER(mpi%mpi_comm,ie)
 #endif
-       !IF (l_evp.AND.(isize.GT.1)) THEN
-       !  eig(1:noccbd) = eig(n_start:n_end)
-       !ENDIF
+
+       IF (noco%l_noco) THEN
+          eig(1:noccbd) = results%eig(n_start:n_end,ikpt,1)
+       ELSE
+          eig(1:noccbd) = results%eig(n_start:n_end,ikpt,jspin)
+       END IF
 
        IF (vacuum%nstm.EQ.3.AND.input%film) THEN
           CALL nstm3(sym,atoms,vacuum,stars,ikpt,lapw%nv(jspin),input,jspin,kpts,&
@@ -351,13 +354,13 @@ CONTAINS
              IF ((sliceplot%e1s.EQ.0.0) .AND. (sliceplot%e2s.EQ.0.0)) THEN
                 IF (mpi%irank==0) WRITE (16,FMT='(a,i5,f10.5)') 'slice: eigenvalue nr.',&
                      sliceplot%nnne,eig(sliceplot%nnne)
-                nslibd = nslibd + 1
-                eig(nslibd) = eig(sliceplot%nnne)
-                we(nslibd) = we(sliceplot%nnne)
+                nslibd = 1
+                eig(1) = eig(sliceplot%nnne)
+                we(1) = we(sliceplot%nnne)
                 if (zmat%l_real) Then
-                   zMat%z_r(:,nslibd) = zMat%z_r(:,sliceplot%nnne)
+                   zMat%z_r(:,1) = zMat%z_r(:,sliceplot%nnne)
                 else
-                   zMat%z_c(:,nslibd) = zMat%z_c(:,sliceplot%nnne)
+                   zMat%z_c(:,1) = zMat%z_c(:,sliceplot%nnne)
                 endif
              ELSE
                 DO i = 1,nbands

eigen/eigen.F90

@@ -94,22 +94,13 @@ CONTAINS
     !
     INTEGER nn,n
     INTEGER ierr(3)
-    INTEGER intBuffer(kpts%nkpt,input%jspins)
-
+    INTEGER :: neigBuffer(kpts%nkpt,input%jspins)
 
     !     .. variables for HF or hybrid functional calculation ..
-    !
     INTEGER                 ::  comm(kpts%nkpt),irank2(kpts%nkpt),isize2(kpts%nkpt)
     
-    !
-    !
-    ! --> Allocate
-    !
     call ud%init(atoms,DIMENSION%jspd)
-    ALLOCATE ( eig(DIMENSION%neigd),bkpt(3) )
-    
-    !
-    ! --> some parameters first
+    ALLOCATE (eig(DIMENSION%neigd),bkpt(3))
     
     l_real=sym%invs.AND..NOT.noco%l_noco
     !check if z-reflection trick can be used
@@ -137,8 +128,9 @@ CONTAINS
      !
      CALL mt_setup(atoms,sym,sphhar,input,noco,enpara,inden,v,mpi,results,DIMENSION,td,ud)
 
-    intBuffer = 0
+    neigBuffer = 0
     results%neig = 0
+    results%eig = 1.0e300
 
     DO jsp = 1,MERGE(1,input%jspins,noco%l_noco)
        k_loop:DO nk = mpi%n_start,kpts%nkpt,mpi%n_stride
@@ -190,7 +182,7 @@ CONTAINS
           ENDIF
           CALL write_eig(eig_id, nk,jsp,ne_found,ne_all,&
                          eig(:ne_found),n_start=mpi%n_size,n_end=mpi%n_rank,zmat=zMat)
-          intBuffer(nk,jsp) = ne_found
+          neigBuffer(nk,jsp) = ne_found
 #if defined(CPP_MPI)
           !RMA synchronization
           CALL MPI_BARRIER(mpi%MPI_COMM,ierr)
@@ -200,11 +192,24 @@ CONTAINS
     END DO ! spin loop ends
 
 #ifdef CPP_MPI
-    CALL MPI_ALLREDUCE(intBuffer,results%neig,kpts%nkpt*input%jspins,MPI_INTEGER,MPI_SUM,mpi%sub_comm,ierr)
+    CALL MPI_ALLREDUCE(neigBuffer,results%neig,kpts%nkpt*input%jspins,MPI_INTEGER,MPI_SUM,mpi%sub_comm,ierr)
     CALL MPI_BARRIER(mpi%MPI_COMM,ierr)
 #else
-    results%neig(:,:) = intBuffer(:,:)
+    results%neig(:,:) = neigBuffer(:,:)
 #endif
+
+    ! Sorry for the following strange workaround to fill the results%eig array.
+    ! At some point someone should have a closer look at how the eigenvalues are
+    ! distributed and fill the array without using the eigenvalue-IO.
+    DO jsp = 1,MERGE(1,input%jspins,noco%l_noco)
+       DO nk = 1,kpts%nkpt
+          CALL read_eig(eig_id,nk,jsp,results%neig(nk,jsp),results%eig(:,nk,jsp))
+#ifdef CPP_MPI
+          CALL MPI_BARRIER(mpi%MPI_COMM,ierr)
+#endif
+       END DO
+    END DO
+
     !IF (hybrid%l_hybrid.OR.hybrid%l_calhf) CALL close_eig(eig_id)
 
     IF( input%jspins .EQ. 1 .AND. hybrid%l_hybrid ) THEN

types/types_misc.F90

@@ -62,6 +62,7 @@ IMPLICIT NONE
      TYPE(t_energy_hf)    ::  te_hfex
      REAL                 ::  te_hfex_loc(2)
      REAL, ALLOCATABLE    :: w_iks(:,:,:)
+     REAL, ALLOCATABLE    :: eig(:,:,:)
      INTEGER, ALLOCATABLE :: neig(:,:) ! neig(nkpts,jspins) number of calculated eigenvalues for each k point, spin
 
      CONTAINS
@@ -147,18 +148,21 @@ SUBROUTINE results_init(thisResults,dimension,input,atoms,kpts,noco)
    thisResults%bandgap         = 0.0
    thisResults%ef              = 0.0
 
-   neigd2 = dimension%neigd
-   IF (noco%l_soc.AND.(.NOT.noco%l_noco)) neigd2 = 2*DIMENSION%neigd
+   neigd2 = MIN(dimension%neigd,dimension%nbasfcn)
+!   neigd2 = dimension%neigd
+   IF (noco%l_soc.AND.(.NOT.noco%l_noco)) neigd2 = 2*neigd2
 
    ALLOCATE (thisResults%force(3,atoms%ntype,input%jspins))
    ALLOCATE (thisResults%force_old(3,atoms%ntype))
    ALLOCATE (thisResults%w_iks(neigd2,kpts%nkpt,input%jspins))
    ALLOCATE (thisResults%neig(kpts%nkpt,input%jspins))
+   ALLOCATE (thisResults%eig(neigd2,kpts%nkpt,input%jspins))
 
    thisResults%force = 0.0
    thisResults%force_old = 0.0
    thisResults%w_iks = 0.0
    thisResults%neig = 0
+   thisResults%eig = 0.0
 
 END SUBROUTINE results_init