Skip to content
Projects
Groups
Snippets
Help
Loading...
Help
Support
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project
Project
Details
Activity
Releases
Cycle Analytics
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Charts
Issues
57
Issues
57
List
Boards
Labels
Milestones
Packages
Packages
Container Registry
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Charts
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
7aaa4e76
Commit
7aaa4e76
authored
Dec 03, 2018
by
Daniel Wortmann
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Created a stripped down version to measure timing for hsmt_sph
parent
c81f8e8f
Changes
3
Hide whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
20 additions
and
9 deletions
+20
-9
eigen/eigen_hssetup.F90
eigen/eigen_hssetup.F90
+6
-4
eigen/hsmt.F90
eigen/hsmt.F90
+4
-4
main/fleur.F90
main/fleur.F90
+10
-1
No files found.
eigen/eigen_hssetup.F90
View file @
7aaa4e76
...
...
@@ -71,17 +71,19 @@ CONTAINS
ENDDO
CALL
timestart
(
"Interstitial part"
)
!
CALL timestart("Interstitial part")
!Generate interstitial part of Hamiltonian
CALL
hs_int
(
input
,
noco
,
stars
,
lapw
,
mpi
,
cell
,
isp
,
v
%
pw_w
,
smat
,
hmat
)
CALL
timestop
(
"Interstitial part"
)
!
CALL hs_int(input,noco,stars,lapw,mpi,cell,isp,v%pw_w,smat,hmat)
!
CALL timestop("Interstitial part")
CALL
timestart
(
"MT part"
)
!MT-part of Hamiltonian. In case of noco, we need an loop over the local spin of the atoms
DO
ispin
=
MERGE
(
1
,
isp
,
noco
%
l_noco
),
MERGE
(
2
,
isp
,
noco
%
l_noco
)
CALL
hsmt
(
atoms
,
sym
,
enpara
,
ispin
,
input
,
mpi
,
noco
,
cell
,
lapw
,
ud
,
td
,
smat
,
hmat
)
ENDDO
CALL
timestop
(
"MT part"
)
STOP
"hsmt_spherical only"
!Vacuum contributions
IF
(
input
%
film
)
THEN
CALL
timestart
(
"Vacuum part"
)
...
...
eigen/hsmt.F90
View file @
7aaa4e76
...
...
@@ -73,10 +73,10 @@ CONTAINS
!that is needed and allocated
CALL
hsmt_sph
(
n
,
atoms
,
mpi
,
ispin
,
input
,
noco
,
1
,
1
,
chi_one
,
lapw
,
enpara
%
el0
,&
td
%
e_shift
(
n
,
ispin
),
usdus
,
fj
(:,
0
:,
ispin
,:),
gj
(:,
0
:,
ispin
,:),
smat
(
1
,
1
),
hmat
(
1
,
1
))
CALL
hsmt_nonsph
(
n
,
mpi
,
sym
,
atoms
,
ispin
,
1
,
1
,
chi_one
,
noco
,
cell
,
lapw
,
td
,&
fj
(:,
0
:,
ispin
,:),
gj
(:,
0
:,
ispin
,:),
hmat
(
1
,
1
))
CALL
hsmt_lo
(
input
,
atoms
,
sym
,
cell
,
mpi
,
noco
,
lapw
,
usdus
,
td
,
fj
(:,
0
:,
ispin
,:),
gj
(:,
0
:,
ispin
,:),&
n
,
chi_one
,
ispin
,
iintsp
,
jintsp
,
hmat
(
1
,
1
),
smat
(
1
,
1
))
!
CALL hsmt_nonsph(n,mpi,sym,atoms,ispin,1,1,chi_one,noco,cell,lapw,td,&
!
fj(:,0:,ispin,:),gj(:,0:,ispin,:),hmat(1,1))
!
CALL hsmt_lo(input,atoms,sym,cell,mpi,noco,lapw,usdus,td,fj(:,0:,ispin,:),gj(:,0:,ispin,:),&
!
n,chi_one,ispin,iintsp,jintsp,hmat(1,1),smat(1,1))
ELSEIF
(
noco
%
l_noco
.AND..NOT.
noco
%
l_ss
)
THEN
!The NOCO but non-spinspiral setup follows:
!The Matrix-elements are first calculated in the local frame of the atom and
...
...
main/fleur.F90
View file @
7aaa4e76
...
...
@@ -233,11 +233,20 @@ CONTAINS
!!$ END IF
!---< gwf
INQUIRE
(
file
=
"vtotal"
,
exist
=
l_cont
)
IF
(
l_cont
)
THEN
CALL
readDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
0
,
results
%
ef
,
l_qfix
,
vtot
,
"vtotal"
)
ELSE
CALL
timestart
(
"generation of potential"
)
CALL
vgen
(
hybrid
,
field
,
input
,
xcpot
,
DIMENSION
,
atoms
,
sphhar
,
stars
,
vacuum
,
sym
,&
obsolete
,
cell
,
oneD
,
sliceplot
,
mpi
,
results
,
noco
,
inDen
,
vTot
,
vx
,
vCoul
)
CALL
timestop
(
"generation of potential"
)
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
0
,
-1.0
,
results
%
ef
,
.FALSE.
,
vtot
,
"vtotal"
)
stop
"Potential written"
END
IF
#ifdef CPP_MPI
CALL
MPI_BARRIER
(
mpi
%
mpi_comm
,
ierr
)
#endif
...
...
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