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fleur
fleur
Commits
0526b698
Commit
0526b698
authored
Jul 03, 2017
by
Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop
parents
f34f0261
1d263028
Changes
2
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2 changed files
with
17 additions
and
4 deletions
+17
-4
eigen/eigen.F90
eigen/eigen.F90
+1
-1
io/r_inpXML.F90
io/r_inpXML.F90
+16
-3
No files found.
eigen/eigen.F90
View file @
0526b698
...
...
@@ -453,7 +453,7 @@ CONTAINS
!---> set up lapw list
!
CALL
timestart
(
"Setup of LAPW"
)
lapw
%
rk
=
0
;
lapw
%
k1
=
0
;
lapw
%
k2
=
0
;
lapw
%
k3
=
0
lapw
%
rk
=
0
;
lapw
%
k1
=
0
;
lapw
%
k2
=
0
;
lapw
%
k3
=
0
;
lapw
%
nv
=
0
CALL
apws
(
DIMENSION
,
input
,
noco
,
kpts
,
nk
,
cell
,
l_zref
,
mpi
%
n_size
,
jsp
,
bkpt
,
lapw
,
matind
,
nred
)
CALL
timestop
(
"Setup of LAPW"
)
...
...
io/r_inpXML.F90
View file @
0526b698
...
...
@@ -142,7 +142,7 @@ SUBROUTINE r_inpXML(&
REAL
::
speciesXMLCoreOccs
(
2
,
29
)
LOGICAL
::
speciesXMLPrintCoreStates
(
29
)
INTEGER
::
iType
,
iLO
,
iSpecies
,
lNumCount
,
nNumCount
,
iLLO
,
jsp
,
j
,
l
INTEGER
::
iType
,
iLO
,
iSpecies
,
lNumCount
,
nNumCount
,
iLLO
,
jsp
,
j
,
l
,
absSum
INTEGER
::
numberNodes
,
nodeSum
,
numSpecies
,
n2spg
,
n1
,
n2
,
ikpt
,
iqpt
INTEGER
::
atomicNumber
,
coreStates
,
gridPoints
,
lmax
,
lnonsphr
,
lmaxAPW
INTEGER
::
latticeDef
,
symmetryDef
,
nop48
,
firstAtomOfType
,
errorStatus
...
...
@@ -936,14 +936,27 @@ SUBROUTINE r_inpXML(&
END
IF
ALLOCATE
(
sym
%
tau
(
3
,
sym
%
nop
))
sym
%
invs
=
.FALSE.
sym
%
zrfs
=
.FALSE.
DO
k
=
1
,
sym
%
nop
absSum
=
0
DO
i
=
1
,
3
DO
j
=
1
,
3
sym
%
mrot
(
j
,
i
,
k
)
=
mrotTemp
(
j
,
i
,
k
)
absSum
=
absSum
+
ABS
(
sym
%
mrot
(
j
,
i
,
k
))
END
DO
sym
%
tau
(
i
,
k
)
=
tauTemp
(
i
,
k
)
END
DO
IF
(
absSum
.EQ.
3
)
THEN
IF
(
ALL
(
sym
%
tau
(:,
k
)
.EQ.
0.0
))
THEN
IF
((
sym
%
mrot
(
1
,
1
,
k
)
.EQ.
-1
)
.AND.
(
sym
%
mrot
(
2
,
2
,
k
)
.EQ.
-1
)
.AND.
(
sym
%
mrot
(
3
,
3
,
k
)
.EQ.
-1
))
sym
%
invs
=
.TRUE.
IF
((
sym
%
mrot
(
1
,
1
,
k
)
.EQ.
1
)
.AND.
(
sym
%
mrot
(
2
,
2
,
k
)
.EQ.
1
)
.AND.
(
sym
%
mrot
(
3
,
3
,
k
)
.EQ.
-1
))
sym
%
zrfs
=
.TRUE.
END
IF
END
IF
END
DO
sym
%
invs2
=
sym
%
invs
.AND.
sym
%
zrfs
END
IF
xPathA
=
'/fleurInput/cell/symmetryOperations'
...
...
@@ -1187,10 +1200,10 @@ SUBROUTINE r_inpXML(&
CALL
juDFT_error
(
"Wrong name of XC-potential!"
,
calledby
=
"r_inpXML"
)
END
IF
xcpot
%
igrd
=
0
obsolete
%
lwb
=
.FALSE.
IF
(
xcpot
%
icorr
.GE.
6
)
THEN
xcpot
%
igrd
=
1
! Am I sure about the following 3 lines? They were included in a similar section in rw_inp
obsolete
%
lwb
=
.false.
! Am I sure about the following 2 lines? They were included in a similar section in rw_inp
obsolete
%
ndvgrd
=
6
obsolete
%
chng
=
-0.1e-11
END
IF
...
...
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