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fleur
fleur
Commits
f8fdca37
Commit
f8fdca37
authored
Jul 05, 2016
by
Daniel Wortmann
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Added some initialization of variables to allow to run with strict compiler checks
parent
bafd5fe1
Changes
3
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3 changed files
with
7 additions
and
3 deletions
+7
-3
diagonalization/eigen_diag.F90
diagonalization/eigen_diag.F90
+2
-1
diagonalization/franza.F90
diagonalization/franza.F90
+3
-2
diagonalization/geneigbrobl.F90
diagonalization/geneigbrobl.F90
+2
-0
No files found.
diagonalization/eigen_diag.F90
View file @
f8fdca37
...
...
@@ -139,7 +139,8 @@ CONTAINS
WRITE
(
*
,
*
)
'eigenvecs'
,
err
,
' size: '
,
dimension
%
nbasfcn
*
ndim
CALL
juDFT_error
(
"eigen: Error during allocation of the eigenvecs"
,
calledby
=
"eigen"
)
ENDIF
z
=
0.0
!l_wu selects a full diagonalization step or a direct call of aline with a subspace diagonalization only
IF
(
.NOT.
l_wu
)
THEN
CALL
timestart
(
"Diagonalization"
)
...
...
diagonalization/franza.F90
View file @
f8fdca37
...
...
@@ -54,10 +54,10 @@ CONTAINS
REAL
,
INTENT
(
OUT
)
::
eig
(
neigd
)
#ifdef CPP_INVERSION
REAL
,
INTENT
(
INOUT
)::
a
(:),
b
(:)
!(matsize)
REAL
,
INTENT
(
OUT
)
::
z
(
nbasfcn
,
neigd
)
REAL
,
INTENT
(
IN
OUT
)
::
z
(
nbasfcn
,
neigd
)
#else
COMPLEX
,
INTENT
(
INOUT
)::
a
(:),
b
(:)
COMPLEX
,
INTENT
(
OUT
)
::
z
(
nbasfcn
,
neigd
)
COMPLEX
,
INTENT
(
IN
OUT
)
::
z
(
nbasfcn
,
neigd
)
#endif
! ..
! .. Local Scalars ..
...
...
@@ -193,6 +193,7 @@ CONTAINS
ALLOCATE
(
etemp
(
nbasfcn
)
)
addstate
=
gw
.NE.
0.
AND
.iu.
LT
.
nsize
! add one state,
IF
(
addstate
)
iu
=
iu
+
1
! see below (CF)
zz
=
0.0
#ifdef CPP_INVERSION
IF
(
l_J
)
THEN
CALL
CPP_LAPACK_sspevx
(
'N'
,
'I'
,
'U'
,
nsize
,
a
,
lb
,
ub
,
1
,
iu
,
toler
,
ne
,
etemp
,
zz
,
nbasfcn
,
work
,
iwork
,
ifail
,
info
)
...
...
diagonalization/geneigbrobl.F90
View file @
f8fdca37
...
...
@@ -73,6 +73,7 @@ CONTAINS
ALLOCATE
(
largea
(
nsize
,
nsize
),
stat
=
err
)
IF
(
err
/
=
0
)
CALL
juDFT_error
(
"error allocating largea"
,
calledby
&
&
=
"geneigprobl"
)
largea
=
0.0
iind
=
0
DO
ind1
=
1
,
nsize
DO
ind2
=
1
,
ind1
...
...
@@ -88,6 +89,7 @@ CONTAINS
ALLOCATE
(
largeb
(
nsize
,
nsize
),
stat
=
err
)
IF
(
err
/
=
0
)
CALL
juDFT_error
(
"error allocating largeb"
,
calledby
=
"geneigprobl"
)
iind
=
0
largeb
=
0.0
DO
ind1
=
1
,
nsize
DO
ind2
=
1
,
ind1
iind
=
iind
+1
...
...
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