pyqint
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ifilot
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
The function `build_integrals` is replaced by `build_integrals_openmp`. The docs should be updated accordingly.
The function `integrator.plot_wavefunction` should use some error handling when `cgfs` and `coeff` are of a different size.
Windows 32 bit cannot be compiled due to missing dependency. Might be a problem with Meson.
Hi I used Horton: [documentation](https://theochem.github.io/horton/2.0.1/tech_ref_gaussian_basis.html#transformation-from-cartesian-to-pure-basis-functions), [conversion tool](https://github.com/theochem/horton/blob/master/tools/harmonics.py) to construct the conversion coefficients from cartesian to spherical gaussian orbitals. Using these coefficients I implemented `def add_spherical_gto(self, c, alpha, l, m):` in...
