Skip to content
GitLab
Menu
Projects
Groups
Snippets
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
nomad-lab
soap-plus-plus
Commits
fd6c3688
Commit
fd6c3688
authored
Apr 27, 2016
by
Carl Poelking
Browse files
Prefactor fix.
parent
1d9df5f7
Changes
1
Hide whitespace changes
Inline
Side-by-side
src/soap/radialbasis.cpp
View file @
fd6c3688
...
...
@@ -355,7 +355,7 @@ void RadialBasisGaussian::computeCoefficients(
&
integrals
,
&
integrals_derivative
);
for
(
int
l
=
0
;
l
!=
Gnl
.
size2
();
++
l
)
{
Gnl
(
k
,
l
)
=
prefac
*
integrals
[
l
];
double
dgkl
=
-
4
*
M_PI
*
2
*
ai
*
ri
*
Gnl
(
k
,
l
)
+
prefac
*
integrals_derivative
[
l
];
double
dgkl
=
-
2
.
*
ai
*
ri
*
Gnl
(
k
,
l
)
+
prefac
*
integrals_derivative
[
l
];
(
*
dGnl_dx
)(
k
,
l
)
=
dgkl
*
d
.
getX
();
(
*
dGnl_dy
)(
k
,
l
)
=
dgkl
*
d
.
getY
();
(
*
dGnl_dz
)(
k
,
l
)
=
dgkl
*
d
.
getZ
();
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment