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fleur
fleur
Commits
4690d634
Commit
4690d634
authored
Jun 26, 2018
by
S.Rost
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
1751cebe
de1977ee
Changes
2
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2 changed files
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604 additions
and
663 deletions
+604
-663
hybrid/hsfock.F90
hybrid/hsfock.F90
+12
-1
hybrid/symmetrizeh.F90
hybrid/symmetrizeh.F90
+592
-662
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hybrid/hsfock.F90
View file @
4690d634
...
@@ -222,7 +222,18 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
...
@@ -222,7 +222,18 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
CALL
trafo
%
multiply
(
tmp
,
v_x
)
CALL
trafo
%
multiply
(
tmp
,
v_x
)
CALL
timestop
(
"time for performing T^-1*mat_ex*T^-1*"
)
CALL
timestop
(
"time for performing T^-1*mat_ex*T^-1*"
)
DO
i
=
1
,
v_x
%
matsize1
DO
j
=
1
,
i
IF
(
v_x
%
l_real
)
THEN
IF
((
i
.LE.
5
)
.AND.
(
j
.LE.
5
))
THEN
WRITE
(
1231
,
'(2i7,2f15.8)'
)
i
,
j
,
v_x
%
data_r
(
i
,
j
),
v_x
%
data_r
(
j
,
i
)
END
IF
ELSE
ENDIF
END
DO
END
DO
CALL
symmetrizeh
(
atoms
,
kpts
%
bkf
(:,
nk
),
dimension
,
jsp
,
lapw
,
gpt
,
sym
,
hybdat
%
kveclo_eig
,
cell
,
nsymop
,
psym
,
v_x
)
CALL
symmetrizeh
(
atoms
,
kpts
%
bkf
(:,
nk
),
dimension
,
jsp
,
lapw
,
gpt
,
sym
,
hybdat
%
kveclo_eig
,
cell
,
nsymop
,
psym
,
v_x
)
DO
i
=
1
,
v_x
%
matsize1
DO
i
=
1
,
v_x
%
matsize1
...
...
hybrid/symmetrizeh.F90
View file @
4690d634
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