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fleur
fleur
Commits
73509aa4
Commit
73509aa4
authored
Oct 01, 2018
by
Daniel Wortmann
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Bugfix in MPI version
parent
e8f51bc4
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1
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eigen/eigen_redist_matrix.f90
eigen/eigen_redist_matrix.f90
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eigen/eigen_redist_matrix.f90
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73509aa4
...
...
@@ -38,22 +38,22 @@ CONTAINS
!up-up component (or only component in collinear case)
IF
(
SIZE
(
mat
)
==
1
)
THEN
CALL
mat_final
%
move
(
mat
(
1
,
1
))
IF
(
.NOT.
PRESENT
(
mat_final_templ
))
CALL
mat
(
1
,
1
)
%
free
()
IF
(
PRESENT
(
mat_final_templ
))
CALL
mat
(
1
,
1
)
%
free
()
RETURN
ENDIF
CALL
mat_final
%
copy
(
mat
(
1
,
1
),
1
,
1
)
IF
(
.NOT.
PRESENT
(
mat_final_templ
))
CALL
mat
(
1
,
1
)
%
free
()
IF
(
PRESENT
(
mat_final_templ
))
CALL
mat
(
1
,
1
)
%
free
()
!down-down component
CALL
mat_final
%
copy
(
mat
(
2
,
2
),
lapw
%
nv
(
1
)
+
atoms
%
nlotot
+1
,
lapw
%
nv
(
1
)
+
atoms
%
nlotot
+1
)
IF
(
.NOT.
PRESENT
(
mat_final_templ
))
CALL
mat
(
2
,
2
)
%
free
()
IF
(
PRESENT
(
mat_final_templ
))
CALL
mat
(
2
,
2
)
%
free
()
!Now collect off-diagonal parts
CALL
mat
(
1
,
2
)
%
add_transpose
(
mat
(
2
,
1
))
CALL
mat_final
%
copy
(
mat
(
1
,
2
),
1
,
lapw
%
nv
(
1
)
+
atoms
%
nlotot
+1
)
IF
(
.NOT.
PRESENT
(
mat_final_templ
))
CALL
mat
(
1
,
2
)
%
free
()
IF
(
.NOT.
PRESENT
(
mat_final_templ
))
CALL
mat
(
2
,
1
)
%
free
()
IF
(
PRESENT
(
mat_final_templ
))
CALL
mat
(
1
,
2
)
%
free
()
IF
(
PRESENT
(
mat_final_templ
))
CALL
mat
(
2
,
1
)
%
free
()
END
SUBROUTINE
eigen_redist_matrix
END
MODULE
m_eigen_redist_matrix
...
...
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