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...
This PR adds device (CUDA) support for XC calculations with Unrestricted and Generalized Kohn-Sham references. LDA and GGA functionals are supported.
This PR adds functionality to do electron-proton correlation (EPC) functional in GauXC, thus allowing nuclear-electronic orbital (NEO) DFT calculations. Changes: - Modified `loadBalancer` to store 2 basis. - Modified `XCIntegrator`...
Adds `eval_exc` to only evaluate EXC for an input density / functional
Currently, we only test the ability of GauXC to be built as a subproject and as an installed dependency with default options. With the addition of exported properties in #101,...
The mGGA implementation introduced in #84 evaluates the full hessian of the collocation matrix to evaluate the Laplacian. In principle, we should be able to hack `gau2grid` to produce the...
GauXC is a complicated project with many interrelated components. It would drastically improve debugging processes to include a logger to facilitate program introspection. This would also enable GauXC to notify...
As was made apparent in #103, sometimes we need to make large changes, but checking that those changes down break things down stream is a bit challenging. We should add...
It would be really useful to support calculations with periodic boundary conditions.
Background: for solid harmonics, Psi4 uses `gaussian` ordering rather than `standard=cca` ordering like most other open-source QC packages. * for integration and testing, it's easy to build Psi4 to use...
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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...