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ifilot / pyqint

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
https://pyqint.imc-tue.nl
GNU General Public License v3.0
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Derivatives of electron repulsion integrals #9

Closed alexm-gc closed 1 year ago

alexm-gc commented 1 year ago

Do you support derivatives of electron repulsion integrals similar to mol.intor("int2e_ip1") in PySCF?

ifilot commented 1 year ago

At the moment, derivatives are not supported but it is on my feature list. If you are in need of such a functionality, consider having a look at libint.