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libderiv - A library for computing derivatives of electron repulsion integrals
- Description:
libderiv computes first and second derivatives of ERIs with respect to the
coordinates of the basis function origin. This type of integrals are also very
common in electronic structure theory, where they appear in analytic gradient
expressions. The derivatives are typically used in the calculation of forces.
Packages
| libderiv-1.1.5-3.el5.i386
[12.9 MiB] |
Changelog
by Susi Lehtola (2013-12-22):
- Increase maximum angular momentum (BZ #1045781), but limit optimized one.
- Use -O1 level of optimization on all architectures.
- Patch for -Werror=format-security (BZ #1037165).
|
| libderiv-1.1.5-3.el5.x86_64
[12.4 MiB] |
Changelog
by Susi Lehtola (2013-12-22):
- Increase maximum angular momentum (BZ #1045781), but limit optimized one.
- Use -O1 level of optimization on all architectures.
- Patch for -Werror=format-security (BZ #1037165).
|