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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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Adding features
#20
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ifilot
closed
1 year ago
ifilot
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1 year ago
Adding Crystal Orbital Hamilton Population analysis
Adding analytical evaluation of forces with OpenMP parallelization
Adding geometry optimization
Adding seed method for Foster-Boys localization