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fleur
fleur
Commits
280e33f1
Commit
280e33f1
authored
Aug 31, 2017
by
Daniel Wortmann
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Bugfix for last commit, reniced output to STDOUT
parent
65fa9db2
Changes
4
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4 changed files
with
15 additions
and
5 deletions
+15
-5
init/dimen7.F90
init/dimen7.F90
+1
-1
init/strgn.f90
init/strgn.f90
+1
-1
main/fleur.F90
main/fleur.F90
+11
-3
mpi/setupMPI.F90
mpi/setupMPI.F90
+2
-0
No files found.
init/dimen7.F90
View file @
280e33f1
...
...
@@ -164,7 +164,7 @@
ENDDO
CALL
ylmnorm_init
(
atoms
%
lmaxd
)
! IF (mod(lmaxd,2).NE.0) lmaxd = lmaxd + 1
IF
(
2
*
DIMENSION
%
neigd
.LT.
MAX
(
5
,
input
%
zelec
))
THEN
IF
(
2
*
DIMENSION
%
neigd
.LT.
MAX
(
5
.0
,
input
%
zelec
))
THEN
WRITE
(
6
,
*
)
dimension
%
neigd
,
' states estimated in dimen7 ...'
DIMENSION
%
neigd
=
MAX
(
5
,
NINT
(
0.75
*
input
%
zelec
))
WRITE
(
6
,
*
)
'changed dimension%neigd to '
,
dimension
%
neigd
...
...
init/strgn.f90
View file @
280e33f1
...
...
@@ -61,7 +61,7 @@ CONTAINS
ALLOCATE
(
gsk3
(
stars
%
ng3
),
INDEX
(
stars
%
ng3
),
index3
(
stars
%
ng3
),
kv3rev
(
stars
%
ng3
,
3
))
!
WRITE
(
*
,
*
)
' stars are always ordered '
!
WRITE (*,*) ' stars are always ordered '
l_xcExtended
=
xcpot
%
igrd
.NE.
0
!---> read in information if exists
...
...
main/fleur.F90
View file @
280e33f1
...
...
@@ -272,6 +272,7 @@ MODULE m_fleur
CALL
resetIterationDependentTimers
()
CALL
timestart
(
"Iteration"
)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
WRITE
(
*
,
"(a,i3)"
,
advance
=
"no"
)
"Iteration:"
,
it
!-t3e
WRITE
(
6
,
FMT
=
8100
)
it
WRITE
(
16
,
FMT
=
8100
)
it
...
...
@@ -432,7 +433,7 @@ MODULE m_fleur
IF
(
.NOT.
obsolete
%
pot8
)
THEN
CALL
timestart
(
"generation of potential"
)
IF
(
mpi
%
irank
==
0
)
WRITE
(
*
,
"(a)"
,
advance
=
"no"
)
" * Potential generation "
CALL
vgen
(
reap
,
input
,
xcpot
,
dimension
,&
atoms
,
sphhar
,
stars
,
vacuum
,&
sym
,
obsolete
,
cell
,&
...
...
@@ -508,6 +509,7 @@ MODULE m_fleur
CALL
timestart
(
"generation of hamiltonian and diagonalization (total)"
)
! WRITE(6,fmt='(A)') 'Starting 1st variation ...'
CALL
timestart
(
"eigen"
)
IF
(
mpi
%
irank
==
0
)
WRITE
(
*
,
"(a)"
,
advance
=
"no"
)
"* Eigenvalue problem "
CALL
eigen
(
mpi
,
stars
,
sphhar
,
atoms
,
obsolete
,
xcpot
,&
sym
,
kpts
,
dimension
,
vacuum
,
input
,
cell
,
enpara
,
banddos
,
noco
,
jij
,
oneD
,
hybrid
,&
it
,
eig_id
,
results
)
...
...
@@ -570,6 +572,7 @@ MODULE m_fleur
END
IF
! WRITE(6,fmt='(A)') 'Starting 2nd variation ...'
IF
(
mpi
%
irank
==
0
)
WRITE
(
*
,
"(a)"
,
advance
=
"no"
)
"* SOC "
CALL
eigenso
(
eig_id
,
mpi
,
dimension
,
stars
,
vacuum
,
atoms
,
sphhar
,&
obsolete
,
sym
,
cell
,
noco
,
input
,
kpts
,
oneD
)
...
...
@@ -603,6 +606,7 @@ MODULE m_fleur
!
! ----> fermi level and occupancies
!
IF
(
mpi
%
irank
==
0
)
WRITE
(
*
,
"(a)"
,
advance
=
"no"
)
"* Fermi-energy "
IF
(
input
%
eigvar
(
3
)
.AND.
(
.NOT.
(
noco
%
l_soc
.AND.
noco
%
l_ss
)))
THEN
IF
(
jij
%
l_J
)
THEN
...
...
@@ -742,7 +746,7 @@ MODULE m_fleur
!-Wannier
CALL
timestart
(
"generation of new charge density (total)"
)
IF
(
mpi
%
irank
==
0
)
WRITE
(
*
,
"(a)"
,
advance
=
"no"
)
"* New Charge "
CALL
cdngen
(
eig_id
,
mpi
,
input
,
banddos
,
sliceplot
,
vacuum
,&
dimension
,
kpts
,
atoms
,
sphhar
,
stars
,
sym
,
obsolete
,&
enpara
,
cell
,
noco
,
jij
,
results
,
oneD
)
...
...
@@ -847,13 +851,17 @@ MODULE m_fleur
! ----> mix input and output densities
!
CALL
timestart
(
"mixing"
)
IF
(
mpi
%
irank
==
0
)
WRITE
(
*
,
"(a)"
,
advance
=
"no"
)
"* Mixing distance: "
CALL
mix
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
,
sym
,
cell
,
it
,
noco
,
oneD
,
hybrid
,
results
)
CALL
timestop
(
"mixing"
)
WRITE
(
6
,
FMT
=
8130
)
it
WRITE
(
16
,
FMT
=
8130
)
it
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
*
,
"(f11.7)"
,
advance
=
'no'
)
results
%
last_distance
WRITE
(
*
,
*
)
ENDIF
8130
FORMAT
(
/
,
5x
,
'******* it='
,
i3
,
' is completed********'
,
/
,
/
)
WRITE
(
*
,
*
)
"Iteration:"
,
it
,
" Distance:"
,
results
%
last_distance
CALL
timestop
(
"Iteration"
)
!+t3e
END
IF
! mpi%irank.EQ.0
...
...
mpi/setupMPI.F90
View file @
280e33f1
...
...
@@ -21,6 +21,7 @@ CONTAINS
!$ omp=omp_get_max_threads()
if
(
mpi
%
irank
==
0
)
THEN
!print INFO on parallelization
WRITE
(
*
,
*
)
"--------------------------------------------------------"
#ifdef CPP_MPI
write
(
*
,
*
)
"Number of MPI-tasks: "
,
mpi
%
isize
!$ write(*,*) "Number of OMP-threads:",omp
...
...
@@ -53,6 +54,7 @@ CONTAINS
!generate the MPI communicators
CALL
priv_create_comm
(
nkpt
,
mpi
)
if
(
mpi
%
irank
==
0
)
WRITE
(
*
,
*
)
"--------------------------------------------------------"
END
SUBROUTINE
setupMPI
...
...
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