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Anoop Chandran
fleur
Commits
0ceb523f
Commit
0ceb523f
authored
Jul 22, 2019
by
Daniel Wortmann
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
8e968034
2bfc3d37
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1
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force/force_w.F90
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0ceb523f
...
...
@@ -23,7 +23,6 @@ CONTAINS
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
! ..
! .. Local Scalars ..
REAL
,
PARAMETER
::
zero
=
0.0
REAL
sum
INTEGER
i
,
jsp
,
n
,
nat1
,
ierr
REAL
eps_force
...
...
@@ -61,11 +60,9 @@ CONTAINS
8005
FORMAT
(
/
,
' ***** TOTAL FORCES ON ATOMS ***** '
,
/
)
IF
(
input
%
l_f
)
CALL
openXMLElement
(
'totalForcesOnRepresentativeAtoms'
,(/
'units'
/),(/
'Htr/bohr'
/))
nat1
=
1
forcetot
=
0.0
DO
n
=
1
,
atoms
%
ntype
IF
(
atoms
%
l_geo
(
n
))
THEN
DO
i
=
1
,
3
forcetot
(
i
,
n
)
=
zero
END
DO
DO
jsp
=
1
,
input
%
jspins
DO
i
=
1
,
3
forcetot
(
i
,
n
)
=
forcetot
(
i
,
n
)
+
results
%
force
(
i
,
n
,
jsp
)
...
...
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