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fleur
fleur
Commits
885e3f2d
Commit
885e3f2d
authored
Apr 23, 2018
by
Daniel Wortmann
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Bugfixes, passes tests on workstation.
parent
66edbef4
Changes
3
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3 changed files
with
3 additions
and
5 deletions
+3
-5
init/initParallelProcesses.F90
init/initParallelProcesses.F90
+1
-3
vgen/vgen_finalize.F90
vgen/vgen_finalize.F90
+1
-1
vgen/vgen_xcpot.F90
vgen/vgen_xcpot.F90
+1
-1
No files found.
init/initParallelProcesses.F90
View file @
885e3f2d
...
...
@@ -113,8 +113,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
ALLOCATE
(
atoms
%
numStatesProvided
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
rmsh
(
atoms
%
jmtd
,
atoms
%
ntype
))
ALLOCATE
(
atoms
%
volmts
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
vr0
(
atoms
%
ntype
))
! This should actually not be in the atoms type!
ALLOCATE
(
atoms
%
ncv
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
ngopr
(
atoms
%
nat
))
ALLOCATE
(
atoms
%
lapw_l
(
atoms
%
ntype
))
...
...
@@ -199,7 +198,6 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
atoms
%
icorr
=
-99
oneD
%
odd
%
nq2
=
oneD
%
odd
%
n2d
atoms
%
vr0
(:)
=
0.0
results
%
force
(:,:,:)
=
0.0
stars
%
sk2
(:)
=
0.0
stars
%
phi2
(:)
=
0.0
...
...
vgen/vgen_finalize.F90
View file @
885e3f2d
...
...
@@ -35,7 +35,7 @@ CONTAINS
!Copy pw_w into pw if present and rescale with number of stars
IF
(
ALLOCATED
(
vtot
%
pw_w
))
THEN
IF
(
.NOT.
noco
%
l_noco
.AND.
ALLOCATED
(
vtot
%
pw_w
))
THEN
DO
js
=
1
,
SIZE
(
vtot
%
pw_w
,
2
)
DO
i
=
1
,
stars
%
ng3
vTot
%
pw
(
i
,
js
)
=
vtot
%
pw_w
(
i
,
js
)/
stars
%
nstr
(
i
)
...
...
vgen/vgen_xcpot.F90
View file @
885e3f2d
...
...
@@ -138,7 +138,7 @@ CONTAINS
ELSE
! GGA
CALL
visxcg
(
ifftd
,
stars
,
sym
,
ifftxc3d
,
cell
,
workD
en
,
xcpot
,
input
,&
CALL
visxcg
(
ifftd
,
stars
,
sym
,
ifftxc3d
,
cell
,
d
en
,
xcpot
,
input
,&
obsolete
,
noco
,
vTot
,
vx
,
exc
)
END
IF
...
...
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