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fleur
fleur
Commits
4637d6b2
Commit
4637d6b2
authored
Jun 27, 2016
by
Gregor Michalicek
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Reintroduced writing of title to band.gnu
parent
3afda8dd
Changes
2
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2 changed files
with
20 additions
and
6 deletions
+20
-6
init/bandstr1.F
init/bandstr1.F
+13
-6
io/rw_inp.f90
io/rw_inp.f90
+7
-0
No files found.
init/bandstr1.F
View file @
4637d6b2
...
...
@@ -111,7 +111,7 @@
END
IF
CALL
write_gnu
(
>
nosyp
,
d
,
ssy
,
input
%
jspins
)
>
nosyp
,
d
,
ssy
,
input
)
DEALLOCATE
(
rsyp
,
syp
,
del
,
nk
,
ssy
,
d
,
bkTemp
)
...
...
@@ -121,14 +121,17 @@
! gnuplot < band.gnu > band.ps
!----------------------------------------------------------------------
SUBROUTINE
write_gnu
(
>
nosyp
,
d
,
ssy
,
jspins
)
>
nosyp
,
d
,
ssy
,
input
)
!
IMPLICIT
NONE
INTEGER
,
INTENT
(
IN
)
::
nosyp
,
jspins
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
INTEGER
,
INTENT
(
IN
)
::
nosyp
REAL
,
INTENT
(
IN
)
::
d
(
nosyp
)
CHARACTER
(
len
=
1
),
INTENT
(
IN
)
::
ssy
(
nosyp
)
INTEGER
n
,
aoff
,
adel
CHARACTER
(
LEN
=
200
)
tempTitle
aoff
=
iachar
(
'a'
)
-1
adel
=
iachar
(
'a'
)
-
iachar
(
'A'
)
write
(
*
,
*
)
aoff
,
adel
...
...
@@ -138,7 +141,11 @@
WRITE
(
27
,
901
)
WRITE
(
27
,
902
)
WRITE
(
27
,
903
)
WRITE
(
27
,
904
)
"Fleur Bandstructure"
WRITE
(
tempTitle
,
'(10a)'
)
input
%
comment
IF
(
TRIM
(
ADJUSTL
(
tempTitle
))
.EQ.
''
)
THEN
tempTitle
=
"Fleur Bandstructure"
END
IF
WRITE
(
27
,
904
)
TRIM
(
ADJUSTL
(
tempTitle
))
DO
n
=
1
,
nosyp
WRITE
(
27
,
905
)
d
(
n
),
d
(
n
)
ENDDO
...
...
@@ -176,7 +183,7 @@
!
WRITE
(
27
,
910
)
WRITE
(
27
,
911
)
d
(
nosyp
)
+0.00001
IF
(
jspins
==
2
)
WRITE
(
27
,
912
)
IF
(
input
%
jspins
==
2
)
WRITE
(
27
,
912
)
WRITE
(
27
,
913
)
CLOSE
(
27
)
...
...
@@ -184,7 +191,7 @@
901
FORMAT
(
'set xlabel ""'
)
902
FORMAT
(
'set ylabel "E - E_F (eV)"'
)
903
FORMAT
(
'set nokey'
)
904
FORMAT
(
'set title "'
,
10a8
,
'"'
)
904
FORMAT
(
'set title "'
,
a
,
'"'
)
905
FORMAT
(
'set arrow from'
,
f9.5
,
', -9.0 to'
,
f9.5
,
', 5.0 nohead'
)
906
FORMAT
(
'set arrow from'
,
f9.5
,
', 0.0 to'
,
f9.5
,
', 0.0 nohead lt 3'
)
#ifdef CPP_AIX
...
...
io/rw_inp.f90
View file @
4637d6b2
!--------------------------------------------------------------------------------
! 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_rwinp
use
m_juDFT
CONTAINS
...
...
@@ -130,6 +136,7 @@
!
READ
(
UNIT
=
5
,
FMT
=
7000
,
END
=
99
,
ERR
=
99
)
name
input
%
comment
=
name
WRITE
(
6
,
9010
)
name
7000
FORMAT
(
10a8
)
!
...
...
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