GauXC
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wavefunction91
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham dens...
The Vydrov-van Voorhis non-local correlation model is used in many density functionals. Since it is evaluated from the density on a quadrature grid and does not depend on the basis...
In [J. Chem. Theory Comput. 15, 1593 (2019)](https://doi.org/10.1021/acs.jctc.8b01089), I pointed out that the superposition of atomic potentials (SAP) initial guess can be easily formed on a Becke grid. Later on,...
As of #78, UKS adopts a [canonical Pauli definition ](http://wavefunction91.github.io/_assets/spinor_dft.pdf) of the density input / VXC output. RKS currently takes $D_\alpha$, which is not consistent with the Pauli definition. Looking...
We take the value of the [`H` radius (0.25 pm)](https://github.com/wavefunction91/GauXC/blob/1d238f8c1ce7b9f08e6699bf23abd0596774716a/src/atomic_radii.cxx#L38) from [Slater, J, . _J. Chem. Phys._ 41, 3199, 1964](https://doi.org/10.1063/1.1725697). [`Pyscf`](https://github.com/pyscf/pyscf/blob/ceea353b1ac07b0f10de480220ed9b27ee1eeb41/pyscf/data/radii.py#L24) and [`NWChem`](https://github.com/nwchemgit/nwchem/blob/7e2e227adfbf599fa5760da1cb2a6c0aa8fc23c4/src/nwdft/grid/grid_atom_type_info.F#L370) use 0.35 pm and [`ChronusQ`](https://github.com/xsligroup/chronusq_public/blob/f732de6d063d8c3f21a7124ff426b3919f82ad9d/include/atom.hpp#L162) uses the...
The check introduced in https://github.com/wavefunction91/GauXC/commit/7ba2f430ea88ade0867540591add3a15bcd1e611 and reverted in https://github.com/wavefunction91/GauXC/commit/94a1f86cff5f5ed28db9a6ad3b147fe3799e9968 is not robust. Fails for the following resource configuration on Summit https://jsrunvisualizer.olcf.ornl.gov/?s1f0o11n6c7g1r11d1b27l0= Shared memory MPI instances is not mutually exclusive from...
Similar to https://github.com/wavefunction91/ExchCXX/pull/39, I had to make these minor changes to get GauXC to compile with HIP
Running the test suite on device (#91) fails for the H3 test system (GKS GGA) when running on an NVIDIA RTX 3060 because the calculated `VXCx` and `VXCy` norms differ...
The input data for LDAs and GGAs can be evaluated faster with the help of Coulomb fitting. First, instead of evaluating the density in the orbital basis $$ n({\bf r})...
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GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham dens...