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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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Patch v0.15.0
#26
Closed
ifilot
closed
10 months ago
ifilot
commented
10 months ago
Fixing the geometry of the NH3 molecule
Adding symmetric orthogonalization to the
rhf
routine
Removing all dependencies on
boost
and
GLM
Expanding unit tests
Fixing issue with density matrix in HF iteration (#27)
Changing to semantic versioning
rhfroutineboostandGLM