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fleur
fleur
Commits
8cee139b
Commit
8cee139b
authored
Apr 25, 2018
by
Daniel Wortmann
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Plain Diff
Some bugfixes
parent
030c2dc7
Changes
6
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6 changed files
with
5 additions
and
8 deletions
+5
-8
init/old_inp/fleur_init_old.F90
init/old_inp/fleur_init_old.F90
+0
-1
types/types_xcpot_inbuild.F90
types/types_xcpot_inbuild.F90
+0
-2
vgen/mkgxyz3.f
vgen/mkgxyz3.f
+1
-1
vgen/mkgylm.f
vgen/mkgylm.f
+2
-2
vgen/mkgz.f
vgen/mkgz.f
+1
-1
vgen/vmtxcg.F90
vgen/vmtxcg.F90
+1
-1
No files found.
init/old_inp/fleur_init_old.F90
View file @
8cee139b
...
...
@@ -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
View file @
8cee139b
...
...
@@ -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
View file @
8cee139b
...
...
@@ -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
(
IN
OUT
)::
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
View file @
8cee139b
...
...
@@ -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
(
IN
OUT
)
::
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
View file @
8cee139b
...
...
@@ -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
(
IN
OUT
)::
grad
INTEGER
i
REAL
vlt
,
dvzt
,
dvzzt
,
vlu
,
dvzu
,
dvzzu
,
vld
,
dvzd
,
dvzzd
...
...
vgen/vmtxcg.F90
View file @
8cee139b
...
...
@@ -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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