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qbox-public
Commits
7de1a738
Commit
7de1a738
authored
Jun 08, 2014
by
Francois Gygi
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rel1_60_1
git-svn-id:
http://qboxcode.org/svn/qb/trunk@1461
cba15fb0-1239-40c8-b417-11db7ca47a34
parent
ff1ef928
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2 changed files
with
7 additions
and
3 deletions
+7
-3
CGCellStepper.C
src/CGCellStepper.C
+3
-3
notes
src/notes
+4
-0
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src/CGCellStepper.C
View file @
7de1a738
...
...
@@ -25,8 +25,8 @@ CGCellStepper::CGCellStepper(Sample& s) : CellStepper(s),
cgopt_
(
CGOptimizer
(
3
*
s
.
atoms
.
size
()
+
9
)),
cell0
(
s_
.
atoms
.
cell
())
{
nat_
=
atoms_
.
size
();
cgopt_
.
set_alpha_start
(
0
.
0
5
);
cgopt_
.
set_alpha_max
(
1
.
0
);
cgopt_
.
set_alpha_start
(
0
.
0
1
);
cgopt_
.
set_alpha_max
(
0
.
5
);
cgopt_
.
set_beta_max
(
10
.
0
);
#ifdef DEBUG
if
(
s
.
ctxt_
.
onpe0
()
)
...
...
@@ -86,7 +86,7 @@ void CGCellStepper::compute_new_cell(double e, const valarray<double>& sigma,
gvec
[
is
].
resize
(
r0
[
is
].
size
());
for
(
int
ia
=
0
;
ia
<
r0
[
is
].
size
()
/
3
;
ia
++
)
{
cell
.
vecmult3x3
(
cell
.
amat
_inv
(),
&
fion
[
is
][
3
*
ia
],
tmp3
);
cell
.
vecmult3x3
(
cell
.
amat
(),
&
fion
[
is
][
3
*
ia
],
tmp3
);
gvec
[
is
][
3
*
ia
+
0
]
=-
tmp3
[
0
];
gvec
[
is
][
3
*
ia
+
1
]
=-
tmp3
[
1
];
gvec
[
is
][
3
*
ia
+
2
]
=-
tmp3
[
2
];
...
...
src/notes
View file @
7de1a738
--------------------------------------------------------------------------------
rel1_60_1
CGCellStepper.C: fixed incorrect use of amat_inv() in calc of gradient.
CGCellStepper.C: reduced initial alpha value to 0.01, max to 0.5.
--------------------------------------------------------------------------------
qbox_msd.py: print msd value only, not step index
--------------------------------------------------------------------------------
Context.C: fixed deprecated cast to const char*
...
...
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