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fleur
fleur
Commits
4564526f
Commit
4564526f
authored
Jun 19, 2017
by
Gregor Michalicek
1
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Integrate orbcomp file into inp.xml
parent
5eb90440
Changes
3
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3 changed files
with
1248 additions
and
1209 deletions
+1248
-1209
io/r_inpXML.F90
io/r_inpXML.F90
+20
-1
io/xml/inputSchema.h
io/xml/inputSchema.h
+1219
-1203
main/fleur_init.F90
main/fleur_init.F90
+9
-5
No files found.
io/r_inpXML.F90
View file @
4564526f
...
...
@@ -153,7 +153,7 @@ SUBROUTINE r_inpXML(&
REAL
::
tauTemp
(
3
,
48
)
REAL
::
bk
(
3
)
LOGICAL
::
flipSpin
,
l_eV
,
invSym
,
l_qfix
,
relaxX
,
relaxY
,
relaxZ
,
l_gga
,
l_kpts
LOGICAL
::
l_vca
,
coreConfigPresent
,
l_enpara
LOGICAL
::
l_vca
,
coreConfigPresent
,
l_enpara
,
l_orbcomp
REAL
::
magMom
,
radius
,
logIncrement
,
qsc
(
3
),
latticeScale
,
dr
REAL
::
aTemp
,
zp
,
rmtmax
,
sumWeight
,
ldau_u
,
ldau_j
,
tempReal
REAL
::
weightScale
,
eParamUp
,
eParamDown
...
...
@@ -1568,6 +1568,8 @@ SUBROUTINE r_inpXML(&
!!! Start of atomGroup section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
banddos
%
l_orb
=
.FALSE.
banddos
%
orbCompAtom
=
0
atoms
%
l_geo
=
.FALSE.
atoms
%
relax
=
0
na
=
0
...
...
@@ -1607,6 +1609,14 @@ SUBROUTINE r_inpXML(&
atoms
%
taual
(
2
,
na
)
=
evaluatefirst
(
valueString
)
atoms
%
taual
(
3
,
na
)
=
evaluatefirst
(
valueString
)
atoms
%
pos
(:,
na
)
=
matmul
(
cell
%
amat
,
atoms
%
taual
(:,
na
))
l_orbcomp
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathB
))//
'/@orbcomp'
))
IF
(
l_orbcomp
)
THEN
IF
(
banddos
%
l_orb
)
THEN
CALL
juDFT_error
(
"Multiple orbcomp flags set."
,
calledby
=
"r_inpXML"
)
END
IF
banddos
%
l_orb
=
.TRUE.
banddos
%
orbCompAtom
=
na
END
IF
END
DO
numberNodes
=
xmlGetNumberOfNodes
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/absPos'
)
...
...
@@ -1624,6 +1634,14 @@ SUBROUTINE r_inpXML(&
atoms
%
taual
(
2
,
na
)
=
evaluatefirst
(
valueString
)
atoms
%
taual
(
3
,
na
)
=
evaluatefirst
(
valueString
)
/
cell
%
amat
(
3
,
3
)
atoms
%
pos
(:,
na
)
=
matmul
(
cell
%
amat
,
atoms
%
taual
(:,
na
))
l_orbcomp
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathB
))//
'/@orbcomp'
))
IF
(
l_orbcomp
)
THEN
IF
(
banddos
%
l_orb
)
THEN
CALL
juDFT_error
(
"Multiple orbcomp flags set."
,
calledby
=
"r_inpXML"
)
END
IF
banddos
%
l_orb
=
.TRUE.
banddos
%
orbCompAtom
=
na
END
IF
END
DO
!Read in atom group specific noco parameters
...
...
@@ -1965,6 +1983,7 @@ SUBROUTINE r_inpXML(&
kpts
%
wtkpt
(
i
)
=
kpts
%
wtkpt
(
i
)
/
sumWeight
END
DO
kpts
%
nkpt3
(:)
=
kpts
%
nmop
(:)
IF
(
kpts
%
nkpt3
(
3
)
.EQ.
0
)
kpts
%
nkpt3
(
3
)
=
1
! Generate missing general parameters
...
...
io/xml/inputSchema.h
View file @
4564526f
This source diff could not be displayed because it is too large. You can
view the blob
instead.
main/fleur_init.F90
View file @
4564526f
...
...
@@ -316,6 +316,8 @@
!
stars
%
ng3
=
stars
%
ng3
;
stars
%
ng2
=
stars
%
ng2
!+t3e
banddos
%
l_orb
=
.FALSE.
banddos
%
orbCompAtom
=
0
ENDIF
! mpi%irank.eq.0
CALL
timestop
(
"preparation:stars,lattice harmonics,+etc"
)
...
...
@@ -406,11 +408,13 @@
!Now check for additional input files
IF
(
mpi
%
irank
.EQ.
0
)
THEN
INQUIRE
(
file
=
'orbcomp'
,
exist
=
banddos
%
l_orb
)
IF
(
banddos
%
l_orb
)
THEN
OPEN
(
111
,
file
=
'orbcomp'
,
form
=
'formatted'
)
READ
(
111
,
*
)
banddos
%
orbCompAtom
CLOSE
(
111
)
IF
(
.NOT.
banddos
%
l_orb
)
THEN
INQUIRE
(
file
=
'orbcomp'
,
exist
=
banddos
%
l_orb
)
IF
(
banddos
%
l_orb
)
THEN
OPEN
(
111
,
file
=
'orbcomp'
,
form
=
'formatted'
)
READ
(
111
,
*
)
banddos
%
orbCompAtom
CLOSE
(
111
)
END
IF
END
IF
INQUIRE
(
file
=
'mcd_inp'
,
exist
=
banddos
%
l_mcd
)
END
IF
...
...
Gregor Michalicek
@micha
mentioned in issue
#114 (closed)
·
Jun 19, 2017
mentioned in issue
#114 (closed)
mentioned in issue #114
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