Some development for RDMFT

eigen/eigen.F90

@@ -141,7 +141,7 @@ CONTAINS
                                stars,cell,sphhar,atoms,ud,td,v,lapw,l_real,smat,hmat)
             CALL timestop("Setup of H&S matrices")
 
-            IF(hybrid%l_hybrid) THEN
+            IF(hybrid%l_hybrid.OR.input%l_rdmft) THEN
 
                DO i = 1, hmat%matsize1
                   DO j = 1, i
@@ -160,6 +160,9 @@ CONTAINS
                ! Write overlap matrix smat to direct access file olap
                print *,"Wrong overlap matrix used, fix this later"
                CALL write_olap(smat,(jsp-1)*kpts%nkpt+nk) ! Note: At this moment this only works without MPI parallelization
+            END IF ! hybrid%l_hybrid.OR.input%l_rdmft
+
+            IF(hybrid%l_hybrid) THEN
                PRINT *,"TODO"
 !             STOP "TODO"
                PRINT *,"BASIS:", lapw%nv(jsp), atoms%nlotot

main/fleur.F90

@@ -57,6 +57,7 @@ CONTAINS
     USE m_juDFT_time
     USE m_calc_hybrid
     USE m_rdmft
+    USE m_io_hybrid
     USE m_wann_optional
     USE m_wannier
     USE m_bs_comfort
@@ -214,6 +215,10 @@ CONTAINS
              iter = 0
           END IF
        ENDIF
+       !RDMFT
+       IF(input%l_rdmft) THEN
+          CALL open_hybrid_io1(DIMENSION,sym%invs)
+       END IF
 
        CALL reset_eig(eig_id,noco%l_soc) ! This has to be placed after the calc_hybrid call but before eigen
 
@@ -349,7 +354,7 @@ CONTAINS
              SELECT TYPE(xcpot)
                 TYPE IS(t_xcpot_inbuild)
                    CALL rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars,vacuum,dimension,&
-                              sphhar,sym,field,vTot,oneD,noco,xcpot,hybrid,results,coreSpecInput,archiveType,outDen)
+                              sphhar,sym,field,vTot,vCoul,oneD,noco,xcpot,hybrid,results,coreSpecInput,archiveType,outDen)
              END SELECT
           END IF
 

types/types_cdnval.f90

@@ -498,11 +498,17 @@ SUBROUTINE cdnvalJob_init(thisCdnvalJob,mpi,input,kpts,noco,results,jspin,slicep
    ! determine bands to be used for each k point, MPI process
    DO ikpt = thisCdnvalJob%ikptStart, kpts%nkpt, thisCdnvalJob%ikptIncrement
 
-      DO iBand = 1,results%neig(ikpt,jsp)
-         IF ((results%w_iks(iBand,ikpt,jsp).GE.1.e-8).OR.input%pallst) THEN
-            thisCdnvalJob%noccbd(ikpt) = thisCdnvalJob%noccbd(ikpt) + 1
-         END IF
+      iBand = results%neig(ikpt,jsp)
+      DO WHILE (results%w_iks(iBand,ikpt,jsp).LT.1.e-8)
+         iBand = iBand - 1
       END DO
+      thisCdnvalJob%noccbd(ikpt) = iBand
+
+!      DO iBand = 1,results%neig(ikpt,jsp)
+!         IF ((results%w_iks(iBand,ikpt,jsp).GE.1.e-8).OR.input%pallst) THEN
+!            thisCdnvalJob%noccbd(ikpt) = thisCdnvalJob%noccbd(ikpt) + 1
+!         END IF
+!      END DO
 
       IF(PRESENT(banddos)) THEN
             IF (banddos%dos) thisCdnvalJob%noccbd(ikpt) = results%neig(ikpt,jsp)