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fleur
fleur
Commits
a166c40c
Commit
a166c40c
authored
Mar 02, 2018
by
Daniel Wortmann
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
de6e4947
1a3487a2
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1
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a166c40c
...
...
@@ -244,6 +244,24 @@ CONTAINS
bcof
(:
ne
,
lm
,
natom
)
=
bcof
(:
ne
,
lm
,
natom
)
+
c_2
*
work_c
(:
ne
)
END
IF
IF
((
atoms
%
l_geo
(
n
))
.AND.
(
PRESENT
(
eig
)))
THEN
IF
(
zmat
%
l_real
)
THEN
e1cof
(:
ne
,
lm
,
natom
)
=
e1cof
(:
ne
,
lm
,
natom
)
+
c_1
*
work_r
(:
ne
)
*
s2h_e
(:
ne
)
e2cof
(:
ne
,
lm
,
natom
)
=
e2cof
(:
ne
,
lm
,
natom
)
+
c_2
*
work_r
(:
ne
)
*
s2h_e
(:
ne
)
DO
i
=
1
,
3
aveccof
(
i
,:
ne
,
lm
,
natom
)
=
aveccof
(
i
,:
ne
,
lm
,
natom
)
+
c_1
*
work_r
(:
ne
)
*
fgp
(
i
)
bveccof
(
i
,:
ne
,
lm
,
natom
)
=
bveccof
(
i
,:
ne
,
lm
,
natom
)
+
c_2
*
work_r
(:
ne
)
*
fgp
(
i
)
END
DO
ELSE
e1cof
(:
ne
,
lm
,
natom
)
=
e1cof
(:
ne
,
lm
,
natom
)
+
c_1
*
work_c
(:
ne
)
*
s2h_e
(:
ne
)
e2cof
(:
ne
,
lm
,
natom
)
=
e2cof
(:
ne
,
lm
,
natom
)
+
c_2
*
work_c
(:
ne
)
*
s2h_e
(:
ne
)
DO
i
=
1
,
3
aveccof
(
i
,:
ne
,
lm
,
natom
)
=
aveccof
(
i
,:
ne
,
lm
,
natom
)
+
c_1
*
work_c
(:
ne
)
*
fgp
(
i
)
bveccof
(
i
,:
ne
,
lm
,
natom
)
=
bveccof
(
i
,:
ne
,
lm
,
natom
)
+
c_2
*
work_c
(:
ne
)
*
fgp
(
i
)
END
DO
END
IF
ENDIF
IF
(
noco
%
l_soc
.AND.
sym
%
invs
)
THEN
IF
(
atoms
%
invsat
(
natom
)
.EQ.
1
)
THEN
jatom
=
sym
%
invsatnr
(
natom
)
...
...
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