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fleur
fleur
Commits
5d1544b7
Commit
5d1544b7
authored
Jun 21, 2016
by
Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop
parents
5cc9beb2
c7c3391b
Changes
2
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2 changed files
with
17 additions
and
3 deletions
+17
-3
dos/evaldos.f90
dos/evaldos.f90
+1
-0
io/r_inpXML.F90
io/r_inpXML.F90
+16
-3
No files found.
dos/evaldos.f90
View file @
5d1544b7
...
...
@@ -256,6 +256,7 @@
write
(
*
,
*
)
as
,
sym
%
nop2
,
l_tria
! l_tria=.true.
ELSE
IF
(
input
%
l_inpXML
)
GOTO
66
OPEN
(
41
,
file
=
'kpts'
,
FORM
=
'formatted'
,
STATUS
=
'old'
)
DO
i
=
1
,
kpts
%
nkpt
+1
READ
(
41
,
*
,
END
=
66
,
ERR
=
66
)
...
...
io/r_inpXML.F90
View file @
5d1544b7
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_rinpXML
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!! The routine r_inpXML reads in the inp.xml file
!!!
!!! GM'16
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CONTAINS
SUBROUTINE
r_inpXML
(&
&
atoms
,
obsolete
,
vacuum
,
input
,
stars
,
sliceplot
,
banddos
,
dimension
,&
...
...
@@ -1607,10 +1620,9 @@ SUBROUTINE r_inpXML(&
CALL
juDFT_error
(
"vacdos is true but vacDOS parameters are not set!"
,
calledby
=
"r_inpXML"
)
END
IF
vacuum
%
layer
d
=
1
IF
(
numberNodes
.EQ.
1
)
THEN
vacuum
%
layer
s
=
1
IF
(
(
banddos
%
vacdos
)
.AND.
(
numberNodes
.EQ.
1
)
)
THEN
vacuum
%
layers
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@layers'
))
vacuum
%
layerd
=
vacuum
%
layers
input
%
integ
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@integ'
))
vacuum
%
starcoeff
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@star'
))
vacuum
%
nstars
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@nstars'
))
...
...
@@ -1621,6 +1633,7 @@ SUBROUTINE r_inpXML(&
vacuum
%
nstm
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@nstm'
))
vacuum
%
tworkf
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@tworkf'
))
END
IF
vacuum
%
layerd
=
vacuum
%
layers
ALLOCATE
(
vacuum
%
izlay
(
vacuum
%
layerd
,
2
))
! Read in optional chargeDensitySlicing parameters
...
...
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