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
55
Issues
55
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
8b985477
Commit
8b985477
authored
Sep 24, 2019
by
Robin Hilgers
Browse files
Options
Browse Files
Download
Plain Diff
Merge branch 'fullyfullynoco' of
https://iffgit.fz-juelich.de/fleur/fleur
into fullyfullynoco
parents
d2cda89f
f7fdeafc
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
29 additions
and
0 deletions
+29
-0
main/fleur.F90
main/fleur.F90
+29
-0
No files found.
main/fleur.F90
View file @
8b985477
...
...
@@ -5,6 +5,13 @@
!--------------------------------------------------------------------------------
MODULE
m_fleur
IMPLICIT
NONE
INTEGER
,
PARAMETER
::
PLOT_INPDEN_INDEX_const
=
1
INTEGER
,
PARAMETER
::
PLOT_OUTDEN_Y_CORE_INDEX_const
=
2
INTEGER
,
PARAMETER
::
PLOT_INPDEN_N_CORE_INDEX_const
=
3
INTEGER
,
PARAMETER
::
PLOT_POT_TOT_INDEX_const
=
7
INTEGER
,
PARAMETER
::
PLOT_POT_EXT_INDEX_const
=
8
INTEGER
,
PARAMETER
::
PLOT_POT_COU_INDEX_const
=
9
INTEGER
,
PARAMETER
::
PLOT_POT_VXC_INDEX_const
=
10
CONTAINS
SUBROUTINE
fleur_execute
(
mpi_comm
)
...
...
@@ -64,6 +71,7 @@ CONTAINS
USE
m_dwigner
USE
m_ylm
USE
m_metagga
! USE m_plot
#ifdef CPP_MPI
USE
m_mpi_bc_potden
#endif
...
...
@@ -149,6 +157,11 @@ CONTAINS
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
0
,
-1.0
,
results
%
ef
,
.FALSE.
,
inDen
)
END
IF
! IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! CALL makeplots(input%jspins,noco,sliceplot%iplot,PLOT_INPDEN_INDEX_const,inDen)
! END IF
! Initialize and load inDen density (end)
! Initialize potentials (start)
...
...
@@ -241,6 +254,14 @@ CONTAINS
obsolete
,
cell
,
oneD
,
sliceplot
,
mpi
,
results
,
noco
,
EnergyDen
,
inDen
,
vTot
,
vx
,
vCoul
)
CALL
timestop
(
"generation of potential"
)
! IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! CALL makeplots(input%jspins,noco,sliceplot%iplot,PLOT_POT_TOT_INDEX_const,vTot)
! END IF
! IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! CALL makeplots(input%jspins,noco,sliceplot%iplot,PLOT_POT_COU_INDEX_const,vCoul)
! END IF
#ifdef CPP_MPI
CALL
MPI_BARRIER
(
mpi
%
mpi_comm
,
ierr
)
#endif
...
...
@@ -364,6 +385,14 @@ CONTAINS
dimension
,
kpts
,
atoms
,
sphhar
,
stars
,
sym
,&
enpara
,
cell
,
noco
,
vTot
,
results
,
oneD
,
coreSpecInput
,&
archiveType
,
xcpot
,
outDen
,
EnergyDen
)
! IF ((sliceplot%iplot.NE.0 ).AND.(mpi%irank==0) ) THEN
! IF-statement to check whether we remove core densities
! CALL makeplots(input%jspins,noco,sliceplot%iplot,PLOT_OUTDEN_Y_CORE_INDEX_const,outDen)
! ELSE
! CALL makeplots(input%jspins,noco,sliceplot%iplot,PLOT_OUTDEN_N_CORE_INDEX_const,outDen)
! END IF
! END IF
IF
(
input
%
l_rdmft
)
THEN
SELECT
TYPE
(
xcpot
)
...
...
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