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
fdaf21f0
Commit
fdaf21f0
authored
Sep 30, 2016
by
Gregor Michalicek
1
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Introduced OMP parallelization into spg_gen.f
parent
537c7f90
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
12 additions
and
4 deletions
+12
-4
inpgen/spg_gen.f
inpgen/spg_gen.f
+12
-4
No files found.
inpgen/spg_gen.f
View file @
fdaf21f0
...
...
@@ -263,7 +263,7 @@
&
-
binDim
(
3
)
-1
:
binDim
(
3
)
+1
))
binSizes
=
0
DO
iTr
=
1
,
maxTrVecs
iBin
(:)
=
A
NINT
(
binDim
(:)
*
trVecs
(:,
iTr
)
/
0.501
)
iBin
(:)
=
NINT
(
binDim
(:)
*
trVecs
(:,
iTr
)
/
0.501
)
DO
i
=
-1
,
1
DO
j
=
-1
,
1
DO
k
=
-1
,
1
...
...
@@ -293,7 +293,7 @@
binSizes
=
0
DO
iTr
=
1
,
maxTrVecs
iBin
(:)
=
A
NINT
(
binDim
(:)
*
trVecs
(:,
iTr
)
/
0.501
)
iBin
(:)
=
NINT
(
binDim
(:)
*
trVecs
(:,
iTr
)
/
0.501
)
DO
i
=
-1
,
1
DO
j
=
-1
,
1
DO
k
=
-1
,
1
...
...
@@ -310,14 +310,21 @@
!! 3. Check for every other atom which of its translation vectors
!! are compatible to those of the first atom.
!Note: The following loop takes most of the runtime in this routine.
!$OMP parallel do default(private)
!$OMP& SHARED(nat,ity,pos,posr,eps7)
!$OMP& SHARED(binDim,binSizes,trIndexBins,trVecs)
!$OMP& SHARED(numTrVecs)
DO
j
=
2
,
nat
DO
i
=
1
,
nat
IF
(
ity
(
i
)
.NE.
ity
(
j
))
CYCLE
tr
(
1
:
3
)
=
pos
(
1
:
3
,
j
)
-
posr
(
1
:
3
,
i
)
!Within this loop the rounding in NINT and ANINT takes most of the time.
tr
(
1
:
3
)
=
tr
(
1
:
3
)
-
anint
(
tr
(
1
:
3
)
-
eps7
)
iBin
(:)
=
ANINT
(
binDim
(:)
*
tr
(:)
/
0.501
)
iBin
(:)
=
NINT
(
binDim
(:)
*
tr
(:)
/
0.501
)
DO
k
=
1
,
binSizes
(
iBin
(
1
),
iBin
(
2
),
iBin
(
3
))
iTr
=
trIndexBins
(
k
,
iBin
(
1
),
iBin
(
2
),
iBin
(
3
))
IF
(
ALL
(
ABS
(
tr
(:)
-
trVecs
(:,
iTr
))
.LE.
eps7
))
THEN
...
...
@@ -327,6 +334,7 @@
END
DO
END
DO
END
DO
!$OMP end parallel do
! Check which translation vectors are consistent with the cyclic
! part of the group
...
...
Gregor Michalicek
@micha
mentioned in issue
#52 (closed)
·
Sep 30, 2016
mentioned in issue
#52 (closed)
mentioned in issue #52
Toggle commit list
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