Commit 8cee139b authored by Daniel Wortmann's avatar Daniel Wortmann

Some bugfixes

parent 030c2dc7
......@@ -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
......
......@@ -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
!***********************************************************************
......
......@@ -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,
......
......@@ -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
......
......@@ -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
......
......@@ -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)
......
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