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slater_stoch

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List of commits on branch master.
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66bc5903552059be69dbd298c43458815816eeb2

Parallelize precond

sscemama committed 2 years ago
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de1a2c835d6c6811fbbb260ceb530473810c9117

Introduced OpenMP

sscemama committed 2 years ago
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25bec2e96ca9f7105a5adcf5ae1ccc7710363d2e

Reduced memory footprint

sscemama committed 2 years ago
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dfe1b1463cf1c0cfeee3789b545f8d324997117c

String length

sscemama committed 2 years ago
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c9c0edf5b2c8ba4936bd278f68a566827535c665

Fixed reading basis

sscemama committed 2 years ago
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6701a3409e644744bc1777504f06c699c797a881

Merge branch 'master' of github.com:scemama/slater_stoch

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