Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Allow access to Cartesian multipole derivatives #340

Merged
merged 2 commits into from
Oct 23, 2024
Merged

Allow access to Cartesian multipole derivatives #340

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
789276a
emultipoleN derivs
EricaCMitchell Apr 18, 2024
2a355c7
Remove X before DISABLE_ONEBODY_PROP...
EricaCMitchell Apr 23, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion configure.ac
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -226,7 +226,7 @@ case $enableval in
;;
esac
])
if test X$DISABLE_ONEBODY_PROPERTY_DERIVS != 0; then
if test $DISABLE_ONEBODY_PROPERTY_DERIVS != 0; then
AC_DEFINE(DISABLE_ONEBODY_PROPERTY_DERIVS)
fi

Expand Down
6 changes: 3 additions & 3 deletions src/bin/libint/build_libint.cc
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -316,9 +316,9 @@ void build_onebody_1b_1k(std::ostream& os, std::string label,
// derivatives of spherical multipole integrals are not implemented
{
if (std::is_same<_OperType, SphericalMultipoleOper>::value &&
deriv_level > 0)
throw std::invalid_argument(
"derivatives of spherical multipole ints are not yet implemented");
deriv_level > 0) return;
// throw std::invalid_argument(
// "derivatives of spherical multipole ints are not yet implemented");
}

//
Expand Down
Loading