Some bugfixes

init/old_inp/fleur_init_old.F90

@@ -207,7 +207,6 @@ CONTAINS
        banddos%l_orb = .FALSE.
        banddos%orbCompAtom = 0
 
-       ALLOCATE(xcpot%lda_atom(atoms%ntype))
        ALLOCATE(noco%socscale(atoms%ntype))
        xcpot%lda_atom(:) = .FALSE.
        noco%socscale(:) = 1.0

types/types_xcpot_inbuild.F90

@@ -132,8 +132,6 @@ CONTAINS
     IF (xcpot%is_name("hf")) a_ex=amix_hf
     IF (xcpot%is_name("hse")) a_ex=amix_hse
     IF (xcpot%is_name("vhse")) a_ex=amix_hse
-
-    IF (a_ex==-1) CALL judft_error('xc functional can not be identified')
   END FUNCTION xcpot_get_exchange_weight
 
 !***********************************************************************

vgen/mkgxyz3.f

@@ -24,7 +24,7 @@ c.....------------------------------------------------------------------
       REAL, INTENT (IN) :: dvxx(ndm,jsdm),dvyy(ndm,jsdm),dvzz(ndm,jsdm)
       REAL, INTENT (IN) :: dvyz(ndm,jsdm),dvzx(ndm,jsdm),dvxy(ndm,jsdm)
 
-      TYPE(t_gradients),INTENT(OUT)::grad
+      TYPE(t_gradients),INTENT(INOUT)::grad
 
       REAL vlt,dvxt,dvyt,dvzt,dvxxt,dvyyt,dvzzt,dvyzt,dvzxt,dvxyt,
      &     vlu,dvxu,dvyu,dvzu,dvxxu,dvyyu,dvzzu,dvyzu,dvzxu,dvxyu,

vgen/mkgylm.f

@@ -38,7 +38,7 @@ C     .. Arguments ..
       REAL,    INTENT (IN) :: rhdtt(nspd,jspd),rhdff(nspd,jspd)
       REAL,    INTENT (IN) :: rhdtf(nspd,jspd),rhdrt(nspd,jspd)
       REAL,    INTENT (IN) :: rhdrf(nspd,jspd),rhdt(nspd,jspd)
-      TYPE(t_gradients),INTENT(OUT) ::grad
+      TYPE(t_gradients),INTENT(INOUT) ::grad
       
 C     ..
 C     .. Locals ..
@@ -296,7 +296,7 @@ C     .. Locals ..
             dagrf = (rdr*rdrf*rv2+rdt*rdtf+rdf*rdff/sint2)/
      +           (grad%agrt(i)*rv3*sint1)
             
-            grad%g2rt(i)=drdr+2.0*rdr/rv1+(rdtt+rdt/tant1+rdff/sint2)/rv2
+           grad%g2rt(i)=drdr+2.0*rdr/rv1+(rdtt+rdt/tant1+rdff/sint2)/rv2
             
             dzdr = ((rdru-rdrd)*ro- (rou-rod)*rdr)/ro2
             

vgen/mkgz.f

@@ -16,7 +16,7 @@ c.....------------------------------------------------------------------
       INTEGER, INTENT (IN) :: nmzdf,jspins
       REAL,    INTENT (IN) :: rh1(nmzdf),rhdz1(nmzdf),rhdzz1(nmzdf)
       REAL,    INTENT (IN) :: rh2(nmzdf),rhdz2(nmzdf),rhdzz2(nmzdf)
-      TYPE(t_gradients),INTENT(OUT)::grad
+      TYPE(t_gradients),INTENT(INOUT)::grad
 
       INTEGER i
       REAL    vlt,dvzt,dvzzt,vlu,dvzu,dvzzu,vld,dvzd,dvzzd

vgen/vmtxcg.F90

@@ -233,7 +233,7 @@ CONTAINS
              ENDDO ! lh
           ENDDO   ! js
 
-          CALL xcpot%alloc_gradients(input%jspins,nsp,grad)
+          CALL xcpot%alloc_gradients(nsp,input%jspins,grad)
           CALL mkgylm(input%jspins,atoms%rmsh(jr,n),thet,nsp,DIMENSION%nspd,DIMENSION%jspd,ch,chdr,&
                chdt,chdf,chdrr,chdtt,chdff,chdtf,chdrt,chdrf,grad)