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fleur
fleur
Commits
30586973
Commit
30586973
authored
Mar 28, 2018
by
Daniel Wortmann
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Next bugfix for commit
3e24dd1b
parent
3e24dd1b
Changes
2
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2 changed files
with
4 additions
and
6 deletions
+4
-6
init/initParallelProcesses.F90
init/initParallelProcesses.F90
+1
-1
mpi/mpi_bc_all.F90
mpi/mpi_bc_all.F90
+3
-5
No files found.
init/initParallelProcesses.F90
View file @
30586973
...
...
@@ -128,7 +128,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
ALLOCATE
(
sphhar
%
mlh
(
sphhar
%
memd
,
0
:
sphhar
%
nlhd
,
sphhar
%
ntypsd
))
ALLOCATE
(
sphhar
%
nlh
(
sphhar
%
ntypsd
),
sphhar
%
nmem
(
0
:
sphhar
%
nlhd
,
sphhar
%
ntypsd
))
ALLOCATE
(
noco
%
soc_opt
(
atoms
%
ntype
+2
),
noco
%
l_relax
(
atoms
%
ntype
),
noco
%
b_con
(
2
,
atoms
%
ntype
))
ALLOCATE
(
noco
%
l_relax
(
atoms
%
ntype
),
noco
%
b_con
(
2
,
atoms
%
ntype
))
ALLOCATE
(
noco
%
alphInit
(
atoms
%
ntype
),
noco
%
alph
(
atoms
%
ntype
),
noco
%
beta
(
atoms
%
ntype
))
ALLOCATE
(
Jij
%
alph1
(
atoms
%
ntype
),
Jij
%
l_magn
(
atoms
%
ntype
),
Jij
%
M
(
atoms
%
ntype
))
...
...
mpi/mpi_bc_all.F90
View file @
30586973
...
...
@@ -74,8 +74,8 @@ CONTAINS
l
(
21
)
=
input
%
pallst
;
l
(
22
)
=
sliceplot
%
slice
;
l
(
23
)
=
noco
%
l_soc
;
l
(
24
)
=
vacuum
%
starcoeff
l
(
25
)
=
noco
%
l_noco
;
l
(
26
)
=
noco
%
l_ss
;
l
(
27
)
=
noco
%
l_mperp
;
l
(
28
)
=
noco
%
l_constr
l
(
29
)
=
oneD
%
odd
%
d1
;
l
(
30
)
=
jij
%
l_J
;
l
(
31
)
=
jij
%
l_disp
;
l
(
32
)
=
input
%
ctail
;
l
(
33
)
=
banddos
%
l_orb
l
(
34
)
=
banddos
%
l_mcd
;
l
(
35
)
=
input
%
sso_opt
(
1
)
l
(
3
6
)
=
input
%
sso_opt
(
2
)
;
l
(
3
7
)
=
obsolete
%
pot8
;
l
(
38
)
=
input
%
efield
%
l_segmented
l
(
34
)
=
banddos
%
l_mcd
l
(
37
)
=
obsolete
%
pot8
;
l
(
38
)
=
input
%
efield
%
l_segmented
l
(
39
)
=
sym
%
symor
;
l
(
40
)
=
input
%
frcor
;
l
(
41
)
=
input
%
tria
;
l
(
42
)
=
input
%
efield
%
dirichlet
l
(
43
)
=
input
%
efield
%
l_dirichlet_coeff
;
l
(
44
)
=
input
%
l_coreSpec
;
l
(
45
)
=
input
%
ldauLinMix
ENDIF
...
...
@@ -104,8 +104,7 @@ CONTAINS
CALL
MPI_BCAST
(
l
,
SIZE
(
l
),
MPI_LOGICAL
,
0
,
mpi
%
mpi_comm
,
ierr
)
input
%
efield
%
l_dirichlet_coeff
=
l
(
43
)
;
input
%
l_useapw
=
l
(
2
)
sym
%
symor
=
l
(
39
)
;
input
%
frcor
=
l
(
40
)
;
input
%
tria
=
l
(
41
)
;
input
%
efield
%
dirichlet
=
l
(
42
)
input
%
sso_opt
(
2
)
=
l
(
36
)
;
obsolete
%
pot8
=
l
(
37
)
;
input
%
efield
%
l_segmented
=
l
(
38
)
input
%
sso_opt
(
1
)
=
l
(
35
)
obsolete
%
pot8
=
l
(
37
)
;
input
%
efield
%
l_segmented
=
l
(
38
)
oneD
%
odd
%
d1
=
l
(
29
)
;
jij
%
l_J
=
l
(
30
)
;
jij
%
l_disp
=
l
(
31
)
;
input
%
ctail
=
l
(
32
)
noco
%
l_noco
=
l
(
25
)
;
noco
%
l_ss
=
l
(
26
)
;
noco
%
l_mperp
=
l
(
27
)
;
noco
%
l_constr
=
l
(
28
)
input
%
pallst
=
l
(
21
)
;
sliceplot
%
slice
=
l
(
22
)
;
noco
%
l_soc
=
l
(
23
)
;
vacuum
%
starcoeff
=
l
(
24
)
...
...
@@ -221,7 +220,6 @@ CONTAINS
CALL
MPI_BCAST
(
noco
%
b_con
,
atoms
%
ntype
*
2
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
noco
%
l_relax
,
atoms
%
ntype
,
MPI_LOGICAL
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
l_geo
,
atoms
%
ntype
,
MPI_LOGICAL
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
noco
%
soc_opt
,
atoms
%
ntype
+2
,
MPI_LOGICAL
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
noco
%
qss
,
3
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
lda_u
(:)
%
l
,
atoms
%
n_u
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
lda_u
(:)
%
u
,
atoms
%
n_u
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
...
...
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