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fleur
fleur
Commits
d0e82e60
Commit
d0e82e60
authored
Oct 02, 2018
by
Miriam Hinzen
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
1751ae73
73509aa4
Changes
3
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3 changed files
with
10 additions
and
8 deletions
+10
-8
diagonalization/scalapack.F90
diagonalization/scalapack.F90
+3
-3
eigen/eigen_redist_matrix.f90
eigen/eigen_redist_matrix.f90
+5
-5
types/types_mpimat.F90
types/types_mpimat.F90
+2
-0
No files found.
diagonalization/scalapack.F90
View file @
d0e82e60
...
...
@@ -76,12 +76,12 @@ CONTAINS
abstol
=
2.0
*
CPP_LAPACK_slamch
(
'S'
)
! PDLAMCH gave an error on ZAMpano
CALL
ev_dist
%
init
(
hmat
%
l_real
,
hmat
%
global_size1
,
hmat
%
global_size2
,
hmat
%
mpi_com
,
.TRUE.
)
CALL
ev_dist
%
init
(
hmat
)
!smat%blacs_desc(2) = hmat%blacs_desc(2)
!ev_dist%blacs_desc(2) = hmat%blacs_desc(2)
smat
%
blacs_desc
=
hmat
%
blacs_desc
ev_dist
%
blacs_desc
=
hmat
%
blacs_desc
!
smat%blacs_desc=hmat%blacs_desc
!
ev_dist%blacs_desc=hmat%blacs_desc
nb
=
hmat
%
blacs_desc
(
5
)
! Blocking factor
...
...
eigen/eigen_redist_matrix.f90
View file @
d0e82e60
...
...
@@ -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
...
...
types/types_mpimat.F90
View file @
d0e82e60
...
...
@@ -305,8 +305,10 @@ CONTAINS
mat
%
nprow
=
templ
%
nprow
IF
(
mat
%
l_real
)
THEN
ALLOCATE
(
mat
%
data_r
(
mat
%
matsize1
,
mat
%
matsize2
))
ALLOCATE
(
mat
%
data_c
(
0
,
0
))
ELSE
ALLOCATE
(
mat
%
data_c
(
mat
%
matsize1
,
mat
%
matsize2
))
ALLOCATE
(
mat
%
data_r
(
0
,
0
))
END
IF
CLASS
default
CALL
judft_error
(
"Mixed initialization in t_mpimat not possible(BUG)"
)
...
...
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