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fleur
fleur
Commits
f9ccb543
Commit
f9ccb543
authored
Apr 08, 2020
by
Gregor Michalicek
1
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Add some missing initializations
parent
4b243141
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2
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+5
-1
cdn/cdnovlp.F90
cdn/cdnovlp.F90
+1
-0
mix/kerker.F90
mix/kerker.F90
+4
-1
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cdn/cdnovlp.F90
View file @
f9ccb543
...
...
@@ -176,6 +176,7 @@
#ifdef CPP_MPI
CALL
MPI_BCAST
(
rh
,
atoms
%
msh
*
atoms
%
ntype
,
CPP_MPI_REAL
,
0
,
mpi
%
mpi_comm
,
ierr
)
#endif
mshc
(:)
=
0
! This initialization is important because there may be atoms without core states.
nloop
:
DO
n
=
1
,
atoms
%
ntype
IF
((
atoms
%
econf
(
n
)
%
num_core_states
.GT.
0
)
.OR.
l_st
)
THEN
DO
j
=
1
,
atoms
%
jri
(
n
)
...
...
mix/kerker.F90
View file @
f9ccb543
...
...
@@ -60,10 +60,13 @@ CONTAINS
CALL
vgen_coulomb
(
1
,
mpi
,
oneD
,
input
,
field
,
vacuum
,
sym
,
stars
,
cell
,
&
sphhar
,
atoms
,
.FALSE.
,
resDen
,
vYukawa
)
ELSE
call
resDenMod
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
if
(
mpi
%
irank
==
0
)
then
call
resDenMod
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
noco
,
input
%
jspins
,
POTDEN_TYPE_DEN
)
call
resDenMod
%
copyPotDen
(
resDen
)
end
if
#ifdef CPP_MPI
CALL
mpi_bc_potden
(
mpi
,
stars
,
sphhar
,
atoms
,
input
,
vacuum
,
oneD
,
noco
,
resDenMod
)
#endif
vYukawa
%
iter
=
resDen
%
iter
CALL
VYukawaFilm
(
stars
,
vacuum
,
cell
,
sym
,
input
,
mpi
,
atoms
,
sphhar
,
oneD
,
noco
,
resDenMod
,
&
vYukawa
)
...
...
Miriam Hinzen
@hinzen
mentioned in issue
#444 (closed)
·
May 20, 2020
mentioned in issue
#444 (closed)
mentioned in issue #444
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