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slater_stoch

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7406e8fa8e65e46f784df5d4c71913276cbf269e

Added core hamiltonian

sscemama committed 9 months ago
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db1376a339f760f05d24e3532236d460ba8720f7

Introduce -std=legagy for gfortran

sscemama committed 9 months ago
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c2cea282a63da5e0db9fcf6880cd3f6825cedbbf

Slater in trexio

sscemama committed 2 years ago
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8d12d311c5de0220ad38c93d216e2763f6fae170

Fix IBM compilation

sscemama committed 2 years ago
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27d4598d54a860144e7cae64f76d40890309c1be

Fixed integer*8

sscemama committed 2 years ago
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fdf3f8828a4f3abb356ffffdef848161b3f96d48

Fix Parallelize precond

sscemama committed 2 years ago

README

The README file for this repository.

Stochastic Slater two-electron integrals

This repository contains programs to compute integrals with Slater-type atomic orbitals. One-electron integrals are computed using a fit with 20 Gaussians, and two-electron integrals are computed using a stochastic method converging very fast.[1]

[1] "Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals", J. Chem. Phys. 151, 064101 (2019); https://doi.org/10.1063/1.5114703, https://doi.org/10.48550/arXiv.1906.04515