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fleur
fleur
Commits
a4f1aaf3
Commit
a4f1aaf3
authored
Jun 24, 2016
by
Gregor Michalicek
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Implemented vacuum energy parameters relative to vzInf
...with inp.xml iff no enpara file is provided.
parent
2893221a
Changes
3
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3 changed files
with
5 additions
and
2 deletions
+5
-2
eigen/lodpot.f90
eigen/lodpot.f90
+3
-0
init/inpeig.f90
init/inpeig.f90
+1
-1
io/r_inpXML.F90
io/r_inpXML.F90
+1
-1
No files found.
eigen/lodpot.f90
View file @
a4f1aaf3
...
@@ -502,6 +502,9 @@ CONTAINS
...
@@ -502,6 +502,9 @@ CONTAINS
ENDIF
ENDIF
ENDIF
ENDIF
evac
(
ivac
,
jsp
)
=
enpara
%
evac0
(
ivac
,
jsp
)
+
vz0
evac
(
ivac
,
jsp
)
=
enpara
%
evac0
(
ivac
,
jsp
)
+
vz0
IF
(
input
%
l_inpXML
)
THEN
evac
(
ivac
,
jsp
)
=
vz
(
vacuum
%
nmz
,
ivac
,
jsp
)
+
enpara
%
evac0
(
ivac
,
jsp
)
END
IF
attributes
=
''
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
ivac
WRITE
(
attributes
(
1
),
'(i0)'
)
ivac
WRITE
(
attributes
(
2
),
'(i0)'
)
jsp
WRITE
(
attributes
(
2
),
'(i0)'
)
jsp
...
...
init/inpeig.f90
View file @
a4f1aaf3
...
@@ -50,7 +50,7 @@
...
@@ -50,7 +50,7 @@
&
atoms
,
input
,
jsp
,
enpara
)
&
atoms
,
input
,
jsp
,
enpara
)
ENDDO
!dimension%jspd
ENDDO
!dimension%jspd
CLOSE
(
40
)
CLOSE
(
40
)
ELSE
ELSE
IF
(
.NOT.
input
%
l_inpXML
)
THEN
WRITE
(
6
,
*
)
"No enpara file found, using default values"
WRITE
(
6
,
*
)
"No enpara file found, using default values"
enpara
%
el0
(
0
,:,
1
)
=
-999999.0
enpara
%
el0
(
0
,:,
1
)
=
-999999.0
DO
n
=
1
,
atoms
%
ntype
DO
n
=
1
,
atoms
%
ntype
...
...
io/r_inpXML.F90
View file @
a4f1aaf3
...
@@ -736,7 +736,7 @@ SUBROUTINE r_inpXML(&
...
@@ -736,7 +736,7 @@ SUBROUTINE r_inpXML(&
vacuum
%
dvac
=
cell
%
z1
vacuum
%
dvac
=
cell
%
z1
a3
(
3
)
=
dtild
a3
(
3
)
=
dtild
enpara
%
evac0
=
eVac0Default_const
enpara
%
evac0
=
eVac0Default_const
xPathB
=
TRIM
(
ADJUSTL
(
xPathA
))//
'vacuumEnergyParameters'
xPathB
=
TRIM
(
ADJUSTL
(
xPathA
))//
'
/
vacuumEnergyParameters'
numberNodes
=
xmlGetNumberOfNodes
(
xPathB
)
numberNodes
=
xmlGetNumberOfNodes
(
xPathB
)
IF
(
numberNodes
.GE.
1
)
THEN
IF
(
numberNodes
.GE.
1
)
THEN
DO
i
=
1
,
numberNodes
DO
i
=
1
,
numberNodes
...
...
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