Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
52
Issues
52
List
Boards
Labels
Service Desk
Milestones
Operations
Operations
Incidents
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
51d41f4b
Commit
51d41f4b
authored
Apr 29, 2016
by
Gregor Michalicek
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Beautified explicit k point list in inp.xml
parent
31e2f064
Changes
6
Expand all
Hide whitespace changes
Inline
Side-by-side
Showing
6 changed files
with
583 additions
and
565 deletions
+583
-565
global/types.F90
global/types.F90
+1
-0
init/julia.f90
init/julia.f90
+4
-3
inpgen/set_inp.f90
inpgen/set_inp.f90
+13
-7
io/w_inpXML.f90
io/w_inpXML.f90
+7
-3
io/xml/dropInputSchema.c
io/xml/dropInputSchema.c
+6
-6
io/xml/inputSchema.h
io/xml/inputSchema.h
+552
-546
No files found.
global/types.F90
View file @
51d41f4b
...
...
@@ -249,6 +249,7 @@
INTEGER
::
nkpts
INTEGER
::
nkpt
INTEGER
::
nkptd
REAL
::
posScale
LOGICAL
::
l_gamma
INTEGER
::
nmop
(
3
)
!<number of k-points in 3 directions
!(3,nkpts) k-vectors internal units
...
...
init/julia.f90
View file @
51d41f4b
...
...
@@ -348,10 +348,11 @@
DEALLOCATE
(
kpts
%
weight
)
END
IF
ALLOCATE
(
kpts
%
bk
(
3
,
kpts
%
nkpt
),
kpts
%
weight
(
kpts
%
nkpt
))
kpts
%
posScale
=
REAL
(
idiv
)
DO
j
=
1
,
kpts
%
nkpt
kpts
%
bk
(
1
,
j
)
=
vkxyz
(
1
,
j
)
/
real
(
idiv
)
kpts
%
bk
(
2
,
j
)
=
vkxyz
(
2
,
j
)
/
real
(
idiv
)
kpts
%
bk
(
3
,
j
)
=
vkxyz
(
3
,
j
)
/
real
(
idiv
)
kpts
%
bk
(
1
,
j
)
=
vkxyz
(
1
,
j
)
kpts
%
bk
(
2
,
j
)
=
vkxyz
(
2
,
j
)
kpts
%
bk
(
3
,
j
)
=
vkxyz
(
3
,
j
)
kpts
%
weight
(
j
)
=
wghtkp
(
j
)
END
DO
ELSE
...
...
inpgen/set_inp.f90
View file @
51d41f4b
...
...
@@ -389,16 +389,10 @@
END
IF
kpts
%
nkpts
=
kpts
%
nkpt
ALLOCATE
(
kpts
%
wtkpt
(
kpts
%
nkpt
))
sumWeight
=
0.0
WRITE
(
*
,
*
)
'nkpt: '
,
kpts
%
nkpt
DO
i
=
1
,
kpts
%
nkpt
sumWeight
=
sumWeight
+
kpts
%
weight
(
i
)
END
DO
DO
i
=
1
,
kpts
%
nkpt
kpts
%
weight
(
i
)
=
kpts
%
weight
(
i
)
/
sumWeight
kpts
%
wtkpt
(
i
)
=
kpts
%
weight
(
i
)
END
DO
kpts
%
nkptd
=
kpts
%
nkpt
!set latnam to any
...
...
@@ -419,6 +413,18 @@
&
atomTypeSpecies
,
speciesRepAtomType
,&
&
enpara
%
el0
(:,:,
1
),
enpara
%
ello0
(:,:,
1
),
enpara
%
evac0
(:,
1
))
IF
(
juDFT_was_argument
(
"-explicit"
))
THEN
sumWeight
=
0.0
WRITE
(
*
,
*
)
'nkpt: '
,
kpts
%
nkpt
DO
i
=
1
,
kpts
%
nkpt
sumWeight
=
sumWeight
+
kpts
%
weight
(
i
)
END
DO
DO
i
=
1
,
kpts
%
nkpt
kpts
%
weight
(
i
)
=
kpts
%
weight
(
i
)
/
sumWeight
kpts
%
wtkpt
(
i
)
=
kpts
%
weight
(
i
)
END
DO
END
IF
kpts
%
nkpt
=
nkptOld
cell
%
latnam
=
latnamTemp
END
IF
!xml output
...
...
io/w_inpXML.f90
View file @
51d41f4b
...
...
@@ -218,10 +218,14 @@ SUBROUTINE w_inpXML(&
WRITE
(
5
,
200
)
input
%
zelec
,
TRIM
(
ADJUSTL
(
bzIntMode
)),
input
%
tkb
IF
(
juDFT_was_argument
(
"-explicit"
))
THEN
205
FORMAT
(
' <kPointList posScale="'
,
f0.8
,
'" count="'
,
i0
,
'">'
)
WRITE
(
5
,
205
)
1.0
,
kpts
%
nkpt
sumWeight
=
0.0
DO
i
=
1
,
kpts
%
nkpt
206
FORMAT
(
' <kPoint weight="'
,
f0.15
,
'">'
,
f0.15
,
' '
,
f0.15
,
' '
,
f0.15
,
'</kPoint>'
)
sumWeight
=
sumWeight
+
kpts
%
weight
(
i
)
END
DO
205
FORMAT
(
' <kPointList posScale="'
,
f0.8
,
'" weightScale="'
,
f0.8
,
'" count="'
,
i0
,
'">'
)
WRITE
(
5
,
205
)
kpts
%
posScale
,
sumWeight
,
kpts
%
nkpt
DO
i
=
1
,
kpts
%
nkpt
206
FORMAT
(
' <kPoint weight="'
,
f12.6
,
'">'
,
f12.6
,
' '
,
f12.6
,
' '
,
f12.6
,
'</kPoint>'
)
WRITE
(
5
,
206
)
kpts
%
weight
(
i
),
kpts
%
bk
(
1
,
i
),
kpts
%
bk
(
2
,
i
),
kpts
%
bk
(
3
,
i
)
END
DO
WRITE
(
5
,
'(a)'
)(
' </kPointList>'
)
...
...
io/xml/dropInputSchema.c
View file @
51d41f4b
...
...
@@ -3,20 +3,20 @@
/*
* This method together with the variables defined in inputSchema.h
* writes out the file FleurInput
Format
.xsd.
* writes out the file FleurInput
Schema
.xsd.
* GM'16
*/
int
dropInputSchema
()
{
char
schemaString
[
FleurInput
Format
_xsd_len
+
1
];
char
schemaString
[
FleurInput
Schema
_xsd_len
+
1
];
int
i
=
0
;
int
errorCode
=
0
;
FILE
*
file
;
for
(
i
=
0
;
i
<
FleurInput
Format
_xsd_len
;
++
i
)
for
(
i
=
0
;
i
<
FleurInput
Schema
_xsd_len
;
++
i
)
{
schemaString
[
i
]
=
FleurInput
Format
_xsd
[
i
];
schemaString
[
i
]
=
FleurInput
Schema
_xsd
[
i
];
}
schemaString
[
FleurInput
Format
_xsd_len
]
=
'\0'
;
schemaString
[
FleurInput
Schema
_xsd_len
]
=
'\0'
;
file
=
fopen
(
"FleurInputSchema.xsd"
,
"w"
);
errorCode
=
fprintf
(
file
,
"%s"
,
schemaString
);
fclose
(
file
);
...
...
@@ -31,7 +31,7 @@ int dropInputSchema()
* You have to write it by hand. ;)
* ...But if you prefer an automatic generation just follow this recipe:
*
* 1. Generate the file FleurInput
Format
.xsd with the dropInputSchema
* 1. Generate the file FleurInput
Schema
.xsd with the dropInputSchema
* method in this file.
* 2. Change the XML Schema file as desired.
* 3. run: xxd -i FleurInputSchema.xsd inputSchema.h
...
...
io/xml/inputSchema.h
View file @
51d41f4b
This diff is collapsed.
Click to expand it.
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment