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fleur
fleur
Commits
8c2fd404
Commit
8c2fd404
authored
Jun 20, 2018
by
Gregor Michalicek
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Set ChASE tolerance to 10^-6
parent
31c2a140
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diagonalization/chase_diag.F90
diagonalization/chase_diag.F90
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diagonalization/chase_diag.F90
View file @
8c2fd404
...
...
@@ -129,10 +129,10 @@ IMPLICIT NONE
end
do
end
do
if
(
iter
.EQ.
1
)
then
call
chase_r
(
hmat
%
data_r
,
hmat
%
matsize1
,
zMatTemp
%
data_r
,
eigenvalues
,
nev
,
nex
,
25
,
1e-
10
,
'R'
,
'S'
)
call
chase_r
(
hmat
%
data_r
,
hmat
%
matsize1
,
zMatTemp
%
data_r
,
eigenvalues
,
nev
,
nex
,
25
,
1e-
6
,
'R'
,
'S'
)
else
CALL
read_eig
(
chase_eig_id
,
ikpt
,
jsp
,
neig
=
nbands
,
eig
=
eigenvalues
,
zmat
=
zMatTemp
)
call
chase_r
(
hmat
%
data_r
,
hmat
%
matsize1
,
zMatTemp
%
data_r
,
eigenvalues
,
nev
,
nex
,
25
,
1e-
10
,
'A'
,
'S'
)
call
chase_r
(
hmat
%
data_r
,
hmat
%
matsize1
,
zMatTemp
%
data_r
,
eigenvalues
,
nev
,
nex
,
25
,
1e-
6
,
'A'
,
'S'
)
end
if
ne
=
nev
...
...
@@ -184,10 +184,10 @@ IMPLICIT NONE
end
do
if
(
iter
.EQ.
1
)
then
call
chase_c
(
hmat
%
data_c
,
hmat
%
matsize1
,
zMatTemp
%
data_c
,
eigenvalues
,
nev
,
nex
,
25
,
1e-
10
,
'R'
,
'S'
)
call
chase_c
(
hmat
%
data_c
,
hmat
%
matsize1
,
zMatTemp
%
data_c
,
eigenvalues
,
nev
,
nex
,
25
,
1e-
6
,
'R'
,
'S'
)
else
CALL
read_eig
(
chase_eig_id
,
ikpt
,
jsp
,
neig
=
nbands
,
eig
=
eigenvalues
,
zmat
=
zMatTemp
)
call
chase_c
(
hmat
%
data_c
,
hmat
%
matsize1
,
zMatTemp
%
data_c
,
eigenvalues
,
nev
,
nex
,
25
,
1e-
10
,
'A'
,
'S'
)
call
chase_c
(
hmat
%
data_c
,
hmat
%
matsize1
,
zMatTemp
%
data_c
,
eigenvalues
,
nev
,
nex
,
25
,
1e-
6
,
'A'
,
'S'
)
end
if
ne
=
nev
...
...
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