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fleur
fleur
Commits
5b9e1250
Commit
5b9e1250
authored
May 30, 2017
by
Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop
parents
b57dbf6a
d28b8734
Changes
2
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2 changed files
with
3 additions
and
2 deletions
+3
-2
inpgen/spg_gen.f
inpgen/spg_gen.f
+2
-1
xc-pot/exchpbe.F
xc-pot/exchpbe.F
+1
-1
No files found.
inpgen/spg_gen.f
View file @
5b9e1250
...
@@ -49,12 +49,13 @@
...
@@ -49,12 +49,13 @@
INTEGER
ios
,
istep0
,
binSize
,
maxBinSize
INTEGER
ios
,
istep0
,
binSize
,
maxBinSize
INTEGER
locBinDim
(
3
),
secondAtom
(
natin
)
INTEGER
locBinDim
(
3
),
secondAtom
(
natin
)
INTEGER
binDim
(
3
),
iBin
(
3
)
INTEGER
binDim
(
3
),
iBin
(
3
)
INTEGER
trIndices
(
natin
)
CHARACTER
(
len
=
30
)
::
filen
CHARACTER
(
len
=
30
)
::
filen
REAL
posr
(
3
,
natin
),
rtau
(
3
),
tr
(
3
),
disp
(
3
,
natin
)
REAL
posr
(
3
,
natin
),
rtau
(
3
),
tr
(
3
),
disp
(
3
,
natin
)
REAL
ttau
(
3
,
nop48
),
trs
(
3
,
natin
)
REAL
ttau
(
3
,
nop48
),
trs
(
3
,
natin
)
REAL
eps7
REAL
eps7
REAL
trVecs
(
3
,
natin
)
,
trIndices
(
natin
)
REAL
trVecs
(
3
,
natin
)
LOGICAL
lnew
,
lclose
,
foundOne
,
boundary
(
3
)
LOGICAL
lnew
,
lclose
,
foundOne
,
boundary
(
3
)
LOGICAL
l_exist
LOGICAL
l_exist
...
...
xc-pot/exchpbe.F
View file @
5b9e1250
...
@@ -60,7 +60,7 @@ c----------------------------------------------------------------------
...
@@ -60,7 +60,7 @@ c----------------------------------------------------------------------
+
.OR.
icorr
.EQ.
icorr_hseloc
.OR.
icorr
.EQ.
icorr_vhse
)
THEN
+
.OR.
icorr
.EQ.
icorr_hseloc
.OR.
icorr
.EQ.
icorr_vhse
)
THEN
uk
=
0.8040
uk
=
0.8040
ELSE
ELSE
WRITE
(
6
,
'(//
''
icorr error. icorr=
''
,i5)'
)
,
icorr
WRITE
(
6
,
'(//
''
icorr error. icorr=
''
,i5)'
)
icorr
CALL
judft_error
(
"icorr is not correctly transferred"
,
CALL
judft_error
(
"icorr is not correctly transferred"
,
+
calledby
=
"exchpbe.F"
)
+
calledby
=
"exchpbe.F"
)
ENDIF
ENDIF
...
...
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