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

Some bugfixes

parent 030c2dc7
...@@ -207,7 +207,6 @@ CONTAINS ...@@ -207,7 +207,6 @@ CONTAINS
banddos%l_orb = .FALSE. banddos%l_orb = .FALSE.
banddos%orbCompAtom = 0 banddos%orbCompAtom = 0
ALLOCATE(xcpot%lda_atom(atoms%ntype))
ALLOCATE(noco%socscale(atoms%ntype)) ALLOCATE(noco%socscale(atoms%ntype))
xcpot%lda_atom(:) = .FALSE. xcpot%lda_atom(:) = .FALSE.
noco%socscale(:) = 1.0 noco%socscale(:) = 1.0
......
...@@ -132,8 +132,6 @@ CONTAINS ...@@ -132,8 +132,6 @@ CONTAINS
IF (xcpot%is_name("hf")) a_ex=amix_hf IF (xcpot%is_name("hf")) a_ex=amix_hf
IF (xcpot%is_name("hse")) a_ex=amix_hse IF (xcpot%is_name("hse")) a_ex=amix_hse
IF (xcpot%is_name("vhse")) 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 END FUNCTION xcpot_get_exchange_weight
!*********************************************************************** !***********************************************************************
......
...@@ -24,7 +24,7 @@ c.....------------------------------------------------------------------ ...@@ -24,7 +24,7 @@ c.....------------------------------------------------------------------
REAL, INTENT (IN) :: dvxx(ndm,jsdm),dvyy(ndm,jsdm),dvzz(ndm,jsdm) REAL, INTENT (IN) :: dvxx(ndm,jsdm),dvyy(ndm,jsdm),dvzz(ndm,jsdm)
REAL, INTENT (IN) :: dvyz(ndm,jsdm),dvzx(ndm,jsdm),dvxy(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, REAL vlt,dvxt,dvyt,dvzt,dvxxt,dvyyt,dvzzt,dvyzt,dvzxt,dvxyt,
& vlu,dvxu,dvyu,dvzu,dvxxu,dvyyu,dvzzu,dvyzu,dvzxu,dvxyu, & vlu,dvxu,dvyu,dvzu,dvxxu,dvyyu,dvzzu,dvyzu,dvzxu,dvxyu,
......
...@@ -38,7 +38,7 @@ C .. Arguments .. ...@@ -38,7 +38,7 @@ C .. Arguments ..
REAL, INTENT (IN) :: rhdtt(nspd,jspd),rhdff(nspd,jspd) REAL, INTENT (IN) :: rhdtt(nspd,jspd),rhdff(nspd,jspd)
REAL, INTENT (IN) :: rhdtf(nspd,jspd),rhdrt(nspd,jspd) REAL, INTENT (IN) :: rhdtf(nspd,jspd),rhdrt(nspd,jspd)
REAL, INTENT (IN) :: rhdrf(nspd,jspd),rhdt(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 ..
C .. Locals .. C .. Locals ..
...@@ -296,7 +296,7 @@ C .. Locals .. ...@@ -296,7 +296,7 @@ C .. Locals ..
dagrf = (rdr*rdrf*rv2+rdt*rdtf+rdf*rdff/sint2)/ dagrf = (rdr*rdrf*rv2+rdt*rdtf+rdf*rdff/sint2)/
+ (grad%agrt(i)*rv3*sint1) + (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 dzdr = ((rdru-rdrd)*ro- (rou-rod)*rdr)/ro2
......
...@@ -16,7 +16,7 @@ c.....------------------------------------------------------------------ ...@@ -16,7 +16,7 @@ c.....------------------------------------------------------------------
INTEGER, INTENT (IN) :: nmzdf,jspins INTEGER, INTENT (IN) :: nmzdf,jspins
REAL, INTENT (IN) :: rh1(nmzdf),rhdz1(nmzdf),rhdzz1(nmzdf) REAL, INTENT (IN) :: rh1(nmzdf),rhdz1(nmzdf),rhdzz1(nmzdf)
REAL, INTENT (IN) :: rh2(nmzdf),rhdz2(nmzdf),rhdzz2(nmzdf) REAL, INTENT (IN) :: rh2(nmzdf),rhdz2(nmzdf),rhdzz2(nmzdf)
TYPE(t_gradients),INTENT(OUT)::grad TYPE(t_gradients),INTENT(INOUT)::grad
INTEGER i INTEGER i
REAL vlt,dvzt,dvzzt,vlu,dvzu,dvzzu,vld,dvzd,dvzzd REAL vlt,dvzt,dvzzt,vlu,dvzu,dvzzu,vld,dvzd,dvzzd
......
...@@ -233,7 +233,7 @@ CONTAINS ...@@ -233,7 +233,7 @@ CONTAINS
ENDDO ! lh ENDDO ! lh
ENDDO ! js 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,& 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) chdt,chdf,chdrr,chdtt,chdff,chdtf,chdrt,chdrf,grad)
......
Markdown is supported
0%
or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment