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fleur
fleur
Commits
0398f39b
Commit
0398f39b
authored
Sep 11, 2017
by
Gregor Michalicek
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Some bug fixes for fleur_MPI
(The bugs were somehow introduced due to the inclusion of the hybrid code.)
parent
1a151f89
Changes
3
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3 changed files
with
11 additions
and
5 deletions
+11
-5
io/eig66_mpi.F90
io/eig66_mpi.F90
+1
-0
main/vgen.F90
main/vgen.F90
+2
-0
mpi/mpi_bc_all.F90
mpi/mpi_bc_all.F90
+8
-5
No files found.
io/eig66_mpi.F90
View file @
0398f39b
...
...
@@ -446,6 +446,7 @@ CONTAINS
IF
(
PRESENT
(
eig
)
.OR.
PRESENT
(
w_iks
))
THEN
ALLOCATE
(
tmp_real
(
d
%
size_eig
))
tmp_real
=
1E99
n3
=
1
if
(
PRESENT
(
EIG
))
THEN
n1
=
1
;
n3
=
1
IF
(
PRESENT
(
n_rank
))
n1
=
n_rank
+1
...
...
main/vgen.F90
View file @
0398f39b
...
...
@@ -586,7 +586,9 @@ CONTAINS
! ------------------------------------------
! ----> muffin tin spheres region
IF
(
mpi
%
irank
==
0
)
THEN
CALL
timestart
(
"Vxc in MT"
)
END
IF
#ifdef CPP_MPI
CALL
MPI_BCAST
(
atoms
%
vr0
,
atoms
%
ntype
,
MPI_DOUBLE_PRECISION
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
input
%
efield
%
vslope
,
1
,
MPI_DOUBLE_COMPLEX
,
0
,
mpi
%
mpi_comm
,
ierr
)
...
...
mpi/mpi_bc_all.F90
View file @
0398f39b
...
...
@@ -65,9 +65,10 @@ CONTAINS
r
(
19
)
=
cell
%
volint
;
r
(
20
)
=
hybrid
%
gcutm1
;
r
(
21
)
=
hybrid
%
tolerance1
;
r
(
22
)
=
0.0
r
(
23
)
=
0.0
;
r
(
24
)
=
input
%
delgau
;
r
(
25
)
=
input
%
tkb
;
r
(
26
)
=
input
%
efield
%
vslope
r
(
27
)
=
aMix_VHSE
()
;
r
(
28
)
=
omega_VHSE
()
;
r
(
29
)
=
input
%
minDistance
;
r
(
30
)
=
obsolete
%
chng
l
(
1
)
=
input
%
eonly
;
l
(
2
)
=
input
%
l_useapw
;
l
(
3
)
=
input
%
secvar
;
l
(
4
)
=
sym
%
zrfs
;
l
(
5
)
=
input
%
film
l
(
6
)
=
sym
%
invs
;
l
(
7
)
=
sym
%
invs2
;
l
(
8
)
=
input
%
l_bmt
;
l
(
9
)
=
input
%
l_f
;
l
(
10
)
=
input
%
cdinf
l
(
11
)
=
banddos
%
dos
;
l
(
13
)
=
banddos
%
vacdos
;
l
(
14
)
=
input
%
integ
;
l
(
15
)
=
sliceplot
%
iplot
l
(
11
)
=
banddos
%
dos
;
l
(
1
2
)
=
hybrid
%
l_hybrid
;
l
(
1
3
)
=
banddos
%
vacdos
;
l
(
14
)
=
input
%
integ
;
l
(
15
)
=
sliceplot
%
iplot
l
(
16
)
=
input
%
strho
;
l
(
17
)
=
input
%
swsp
;
l
(
18
)
=
input
%
lflip
;
l
(
19
)
=
obsolete
%
l_f2u
;
l
(
20
)
=
obsolete
%
l_u2f
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
...
...
@@ -108,7 +109,7 @@ CONTAINS
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
)
input
%
strho
=
l
(
16
)
;
input
%
swsp
=
l
(
17
)
;
input
%
lflip
=
l
(
18
)
;
obsolete
%
l_f2u
=
l
(
19
)
;
obsolete
%
l_u2f
=
l
(
20
)
banddos
%
dos
=
l
(
11
)
;
banddos
%
vacdos
=
l
(
13
)
;
banddos
%
l_orb
=
l
(
33
)
;
banddos
%
l_mcd
=
l
(
34
)
banddos
%
dos
=
l
(
11
)
;
hybrid
%
l_hybrid
=
l
(
12
)
;
banddos
%
vacdos
=
l
(
13
)
;
banddos
%
l_orb
=
l
(
33
)
;
banddos
%
l_mcd
=
l
(
34
)
input
%
integ
=
l
(
14
)
;
sliceplot
%
iplot
=
l
(
15
)
sym
%
invs
=
l
(
6
)
;
sym
%
invs2
=
l
(
7
)
;
input
%
l_bmt
=
l
(
8
)
;
input
%
l_f
=
l
(
9
)
;
input
%
cdinf
=
l
(
10
)
input
%
eonly
=
l
(
1
)
;
input
%
secvar
=
l
(
3
)
;
sym
%
zrfs
=
l
(
4
)
;
input
%
film
=
l
(
5
)
...
...
@@ -258,10 +259,12 @@ CONTAINS
ENDIF
!--- J>
!--- HF<
CALL
MPI_BCAST
(
hybrid
%
lcutwf
,
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
kpts
%
nkpt3
,
3
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
hybrid
%
select1
,
4
*
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
hybrid
%
lcutm1
,
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
IF
(
hybrid
%
l_hybrid
)
THEN
CALL
MPI_BCAST
(
hybrid
%
lcutwf
,
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
hybrid
%
select1
,
4
*
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
hybrid
%
lcutm1
,
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
END
IF
!--- HF>
CALL
MPI_BCAST
(
atoms
%
relcor
,
atoms
%
ntype
,
MPI_LOGICAL
,
0
,
mpi
%
mpi_comm
,
ierr
)
...
...
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