Bugfixes in lda+u and noco calculations

cdn/cdnval.F90

@@ -698,7 +698,7 @@ CONTAINS
                    ENDIF
 
                    IF ( atoms%n_u.GT.0 ) THEN
-                      CALL n_mat(atoms,sym,noccbd,usdus,ispin,we, acof(:,0:,:,ispin),bcof(:,0:,:,isp),&
+                      CALL n_mat(atoms,sym,noccbd,usdus,ispin,we, acof(:,0:,:,ispin),bcof(:,0:,:,ispin),&
                            ccof(-atoms%llod:,:,:,:,ispin), n_mmp)
                    ENDIF
                    !

eigen/eigen.F90

@@ -77,7 +77,7 @@ CONTAINS
     !+odim
     !     ..
     !     .. Local Scalars ..
-    INTEGER jsp,nk,nred,ne_all
+    INTEGER jsp,nk,nred,ne_all,n_u_in
     INTEGER iter,ne,matsize  ,nrec,lh0
     INTEGER nspins,isp,l,i,j,err,gwc
     INTEGER mlotot,mlolotot,mlot_d,mlolot_d,nlot_d
@@ -360,6 +360,7 @@ CONTAINS
     !  ..
     !  LDA+U
     IF ((atoms%n_u.GT.0)) THEN
+       n_u_in=atoms%n_u
        ALLOCATE( vs_mmp(-lmaxb:lmaxb,-lmaxb:lmaxb,atoms%n_u,input%jspins) )
        CALL u_setup(atoms,lmaxb,sphhar,input, enpara%el0(0:,:,:),vr,mpi, vs_mmp,results)
     ELSE
@@ -669,7 +670,7 @@ CONTAINS
     CALL MPI_BARRIER(MPI_COMM,ierr)
 #endif
     if (l_hybrid.or.hybrid%l_calhf) CALL close_eig(eig_id_hf)
-
+    atoms%n_u=n_u_in
 
 
     IF( input%jspins .EQ. 1 .AND. l_hybrid ) THEN

eigen/hsmt_extra.F90

@@ -268,7 +268,7 @@ CONTAINS
                 ENDIF
              END IF
 
-             IF (atoms%lda_u(n)%l.GE.0.AND.gwc.EQ.1) THEN
+             IF (atoms%n_u>0.and.atoms%lda_u(n)%l.GE.0.AND.gwc.EQ.1) THEN
                 IF ( noco%l_noco .AND. (.NOT.noco%l_ss) ) THEN
 #ifndef CPP_INVERSION
                    CALL u_ham(&

fermi/ferhis.f90

@@ -76,7 +76,7 @@ CONTAINS
     REAL,PARAMETER:: del=1.e-6
     REAL :: efermi,emax,emin,entropy,fermikn,gap,&
               wfermi,wvals,w_below_emin,w_near_ef,tkb
-    INTEGER ink,inkem,j,js,k,kpt,nocc,nocst,i
+    INTEGER ink,inkem,j,js,k,kpt,nocc,nocst,i,nspins
 
     !     .. Local Arrays ..      
     REAL :: qc(3)
@@ -108,6 +108,8 @@ CONTAINS
     !                  and n-th state
     !**********************************************************************
     !     ..
+    nspins=input%jspins
+    if (noco%l_noco) nspins=1
     tkb=input%tkb !might be modified if we have an insulator
     IF ( mpi%irank == 0 ) THEN
        WRITE (6,FMT='(/)')
@@ -225,7 +227,7 @@ CONTAINS
     !
 
     wvals = 0.0
-    DO  js = 1,input%jspins
+    DO  js = 1,nspins
        DO  k = 1,kpts%nkpt
           wvals = wvals + SUM(results%w_iks(:ne(k,js),k,js))
        ENDDO
@@ -248,7 +250,7 @@ CONTAINS
     !        here we have   w(n,kpt,js)= spindg*wghtkp(kpt)*f(e(kpt,n))
     !
     entropy = 0.0
-    DO js = 1,input%jspins
+    DO js = 1,nspins
        DO kpt = 1 , kpts%nkpt
           DO nocc=1,ne(kpt,js) 
              fermikn = results%w_iks(nocc,kpt,js)/kpts%wtkpt(kpt)