Fix bug in storage of vTot%mmpMat in eigen/mt_setup.F90

eigen/mt_setup.F90

@@ -7,7 +7,7 @@
 MODULE m_mt_setup
 
 CONTAINS
-  SUBROUTINE mt_setup(atoms,sym,sphhar,input,noco,enpara,inden,v,mpi,results,DIMENSION,td,ud)
+  SUBROUTINE mt_setup(atoms,sym,sphhar,input,noco,enpara,inden,vTot,mpi,results,DIMENSION,td,ud)
     USE m_usetup
     USE m_tlmplm_cholesky
     USE m_tlmplm_store
@@ -24,21 +24,15 @@ 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
+    TYPE(t_potden),INTENT(INOUT) :: vTot
     TYPE(t_tlmplm),INTENT(INOUT) :: td
     TYPE(t_usdus),INTENT(INOUT)  :: ud
 
-    COMPLEX,ALLOCATABLE:: vs_mmp(:,:,:,:)
     INTEGER:: jsp
-    INTEGER, PARAMETER :: lmaxb=3
-
 
     IF ((atoms%n_u.GT.0)) THEN
-       ALLOCATE( vs_mmp(-lmaxb:lmaxb,-lmaxb:lmaxb,atoms%n_u,input%jspins) )
-       CALL u_setup(sym,atoms,sphhar,input, enpara%el0(0:,:,:),inDen,v,mpi,results)
-    ELSE
-       ALLOCATE( vs_mmp(-lmaxb:-lmaxb,-lmaxb:-lmaxb,1,2) )
-    ENDIF
+       CALL u_setup(sym,atoms,sphhar,input,enpara%el0(0:,:,:),inDen,vTot,mpi,results)
+    END IF
 
     CALL timestart("tlmplm")
     CALL td%init(DIMENSION%lmplmd,DIMENSION%lmd,atoms%ntype,atoms%lmaxd,atoms%llod,SUM(atoms%nlo),&
@@ -46,17 +40,16 @@ CONTAINS
          (noco%l_noco.AND.noco%l_soc.AND..NOT.noco%l_ss).OR.noco%l_constr)!l_offdiag
 
     DO jsp=1,input%jspins
-       !CALL tlmplm_cholesky(sphhar,atoms,DIMENSION,enpara, jsp,1,mpi,v%mt(:,0,1,jsp),input,vs_mmp, td,ud)
-       CALL tlmplm_cholesky(sphhar,atoms,noco,enpara, jsp,jsp,mpi,v,input, td,ud)
-       IF (input%l_f) CALL write_tlmplm(td,vs_mmp,atoms%n_u>0,1,jsp,input%jspins)
+       !CALL tlmplm_cholesky(sphhar,atoms,DIMENSION,enpara, jsp,1,mpi,vTot%mt(:,0,1,jsp),input,vTot%mmpMat, td,ud)
+       CALL tlmplm_cholesky(sphhar,atoms,noco,enpara,jsp,jsp,mpi,vTot,input,td,ud)
+       IF (input%l_f) CALL write_tlmplm(td,vTot%mmpMat,atoms%n_u>0,1,jsp,input%jspins)
     END DO
     CALL timestop("tlmplm")
 
     !Setup of soc parameters for first-variation SOC
-    IF (noco%l_soc.AND.noco%l_noco.AND..NOT.noco%l_ss) &
-         CALL socinit(mpi,atoms,sphhar,enpara,input,v%mt,noco,ud,td%rsoc)
-  
-    
+    IF (noco%l_soc.AND.noco%l_noco.AND..NOT.noco%l_ss) THEN
+       CALL socinit(mpi,atoms,sphhar,enpara,input,vTot%mt,noco,ud,td%rsoc)
+    END IF
 
   END SUBROUTINE mt_setup
 END MODULE m_mt_setup