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fleur
fleur
Commits
060f2089
Commit
060f2089
authored
May 04, 2017
by
Gregor Michalicek
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Fix bug in optional/plotdop.f90.
Now loading the density should work.
parent
6cb653df
Changes
1
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16 additions
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7 deletions
+16
-7
optional/plotdop.f90
optional/plotdop.f90
+16
-7
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optional/plotdop.f90
View file @
060f2089
...
...
@@ -32,6 +32,7 @@
USE
m_outcdn
USE
m_loddop
USE
m_xsf_io
USE
m_cdn_io
IMPLICIT
NONE
! ..
! .. Scalar Arguments ..
...
...
@@ -49,15 +50,16 @@
CHARACTER
(
len
=
10
),
INTENT
(
IN
)
::
cdnfname
! .. Local Scalars ..
REAL
::
s
,
tec
,
qint
,
xdnout
REAL
::
s
,
tec
,
qint
,
xdnout
,
fermiEnergyTemp
INTEGER
::
i
,
i1
,
i2
,
i3
,
ii3
,
ix
,
iy
,
iz
,
jsp
,
na
,
nplo
INTEGER
::
nplot
,
nq
,
nt
,
jm
,
jspin
,
iter
,
ii1
,
ii2
LOGICAL
::
twodim
,
oldform
,
newform
LOGICAL
::
twodim
,
oldform
,
newform
,
l_qfix
! ..
! .. Local Arrays ..
COMPLEX
::
qpw
(
stars
%
ng3
,
input
%
jspins
),
rhtxy
(
vacuum
%
nmzxyd
,
stars
%
ng2
-1
,
2
,
input
%
jspins
)
REAL
::
rho
(
atoms
%
jmtd
,
0
:
sphhar
%
nlhd
,
atoms
%
ntype
,
input
%
jspins
),
rht
(
vacuum
%
nmzd
,
2
,
input
%
jspins
)
REAL
::
pt
(
3
),
vec1
(
3
),
vec2
(
3
),
vec3
(
3
),
zero
(
3
)
COMPLEX
::
cdom
(
1
),
cdomvz
(
1
,
1
),
cdomvxy
(
1
,
1
,
1
)
INTEGER
::
grid
(
3
)
LOGICAL
::
cartesian
,
xsf
REAL
::
rhocc
(
atoms
%
jmtd
)
...
...
@@ -99,11 +101,18 @@
! new input
!<-- Open the charge/potential file
OPEN
(
20
,
file
=
cdnfname
,
form
=
'unformatted'
,
status
=
'old'
)
CALL
loddop
(&
&
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,&
&
20
,&
&
iter
,
rho
,
qpw
,
rht
,
rhtxy
)
IF
(
TRIM
(
ADJUSTL
(
cdnfname
))
.EQ.
'cdn1'
)
THEN
CALL
readDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN1_const
,&
CDN_INPUT_DEN_const
,
0
,
fermiEnergyTemp
,
l_qfix
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
ELSE
IF
(
TRIM
(
ADJUSTL
(
cdnfname
))
.EQ.
'cdn'
)
THEN
CALL
readDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN_const
,&
CDN_INPUT_DEN_const
,
0
,
fermiEnergyTemp
,
l_qfix
,
iter
,
rho
,
qpw
,
rht
,
rhtxy
,
cdom
,
cdomvz
,
cdomvxy
)
ELSE
OPEN
(
20
,
file
=
cdnfname
,
form
=
'unformatted'
,
status
=
'old'
)
CALL
loddop
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
20
,&
iter
,
rho
,
qpw
,
rht
,
rhtxy
)
CLOSE
(
20
)
END
IF
!<--Perhaps only the core charge should be plotted
IF
(
input
%
score
)
THEN
OPEN
(
17
,
file
=
'cdnc'
,
form
=
'unformatted'
,
status
=
'old'
)
...
...
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