Merge branch 'develop' of fleur-git:fleur into develop

dos/evaldos.f90

@@ -475,18 +475,18 @@
             OPEN (18,FILE='bands'//spin12(jspin))
             ntb = minval(nevk(:))    
             kx(1) = 0.0
-            vkr(:,1)=matmul(cell%bmat,vk(:,1))
+            vkr(:,1)=matmul(vk(:,1),cell%bmat)
             DO k = 2, kpts%nkpt
               
-            vkr(:,k)=matmul(cell%bmat,vk(:,k))
-              dk = ( vkr(1,k) - vkr(1,k-1) )**2 + ( vkr(2,k) - vkr(2,k-1) )**2 +&
-                   ( vkr(3,k) - vkr(3,k-1) )**2
-              kx(k) = kx(k-1) + sqrt(dk)
+               vkr(:,k)=matmul(vk(:,k),cell%bmat)
+               dk = (vkr(1,k)-vkr(1,k-1))**2 + (vkr(2,k)-vkr(2,k-1) )**2 + &
+                    (vkr(3,k)-vkr(3,k-1))**2
+               kx(k) = kx(k-1) + sqrt(dk)
             ENDDO
             DO i = 1, ntb
-              DO k = 1, kpts%nkpt
-                write(18,'(2f15.9)') kx(k),ev(i,k)
-              ENDDO
+               DO k = 1, kpts%nkpt
+                  write(18,'(2f15.9)') kx(k),ev(i,k)
+               ENDDO
             ENDDO
             CLOSE (18)
          ENDIF

io/CMakeLists.txt

@@ -14,7 +14,8 @@ io/eig66_mpi.F90
 io/nocoInputCheck.F90
 io/inpnoco.F90
 io/loddop.f90
-io/cdn_io.f90
+io/cdnpot_io_hdf.F90
+io/cdn_io.F90
 io/pot_io.f90
 io/rw_inp.f90
 io/rw_noco.f90

juDFT/hdf_tools_attr.F90

@@ -316,7 +316,8 @@
 !*****************************************************************      
       SUBROUTINE io_write_attint0(did,name,DATA) 
 !*****************************************************************      
-      USE hdf5 
+      USE hdf5
+      USE m_hdf_tools3 !This is for the subroutine io_attexists
                                                                         
       IMPLICIT NONE 
       INTEGER(HID_T),INTENT(IN)  ::did 
@@ -325,13 +326,21 @@
       !locals                                                           
       INTEGER(HSIZE_T)::dims(7) 
       INTEGER(HID_t)::atid,sid 
-      INTEGER       ::hdferr 
+      INTEGER       ::hdferr
+      LOGICAL       ::l_exist
+      l_exist = io_attexists(did,name)
       dims=(/1,0,0,0,0,0,0/) 
-      CALL h5screate_simple_f(1,dims,sid,hdferr) 
-      CALL h5acreate_f(did, name,H5T_NATIVE_INTEGER,sid,atid,hdferr) 
-      CALL h5awrite_f(atid,H5T_NATIVE_INTEGER,DATA,dims, hdferr) 
-      CALL h5aclose_f(atid,hdferr) 
-      CALL h5sclose_f(sid,hdferr) 
+      IF(l_exist) THEN
+         CALL h5aopen_f(did,name,atid,hdferr)
+         CALL h5awrite_f(atid,H5T_NATIVE_INTEGER,DATA,dims, hdferr) 
+         CALL h5aclose_f(atid,hdferr) 
+      ELSE
+         CALL h5screate_simple_f(1,dims,sid,hdferr) 
+         CALL h5acreate_f(did, name,H5T_NATIVE_INTEGER,sid,atid,hdferr) 
+         CALL h5awrite_f(atid,H5T_NATIVE_INTEGER,DATA,dims, hdferr) 
+         CALL h5aclose_f(atid,hdferr) 
+         CALL h5sclose_f(sid,hdferr)
+      END IF
       CALL io_check('io_write_attint0'//name,hdferr) 
       END SUBROUTINE 
 !*****************************************************************      

main/cdngen.f90

@@ -486,7 +486,7 @@
           CALL juDFT_error("slice OK",calledby="cdngen")
       END IF
 
-      CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,archiveType,&
+      CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,&
                         CDN_OUTPUT_DEN_const,0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
       ENDIF
 

main/mix.F90

@@ -304,7 +304,7 @@ CONTAINS
     CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,&
                    qpw,rhtxy,rho,rht,.FALSE., fix)
 
-    CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
+    CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
                       1,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
 
     DEALLOCATE ( cdom,cdomvz,cdomvxy )

main/vgen.F90

@@ -165,7 +165,7 @@ CONTAINS
        ENDIF
 
        IF (input%total.OR.reap) THEN
-          CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
+          CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
                             0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
        END IF
 

optional/cdnsp.f90

@@ -108,7 +108,7 @@
              ENDDO
           ENDIF
           !     ----> write the spin-polarized density
-          CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,&
+          CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,&
                             CDN_INPUT_DEN_const,0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
           !
           !     -----> This part is only used for testing th e magnetic moment in 

optional/flipcdn.f90

@@ -89,7 +89,7 @@
              na = na + atoms%neq(n)
           ENDDO
           !     ----> write the spin-polarized density
-          CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
+          CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,archiveType,CDN_INPUT_DEN_const,&
                             0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
           !
           ! for lda+U: flip n-matrix 

optional/pldngen.f90

@@ -325,7 +325,7 @@
           inp=input
           inp%jspins=1
 
-          CALL writeDensity(stars,vacuum,atoms,sphhar,inp,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
+          CALL writeDensity(stars,vacuum,atoms,cell,sphhar,inp,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
                             0,iter,rho(:,0:,1:,1:1),qpw(1:,1:1),rht(1:,1:,1:1),rhtxy(1:,1:,1:,1:1),cdom,cdomvz,cdomvxy)
 
           !---> save mx to file mdnx

optional/stden.f90

@@ -243,7 +243,7 @@
              ! Write superposed density onto density file
              !
              iter = 0
-             CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,CDN_INPUT_DEN_const,&
+             CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,CDN_INPUT_DEN_const,&
                                1,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
              !
              ! Check continuity

vgen/rhodirgen.f90

@@ -397,7 +397,7 @@ CONTAINS
 
     !---> write spin-up and -down density on file cdn
 
-    CALL writeDensity(stars,vacuum,atoms,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
+    CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
                       0,iter,rho,qpw,rht,rhtxy,cdom,cdomvz,cdomvxy)
 
     DEALLOCATE (qpw,rhtxy,cdom,cdomvz,cdomvxy,&