wavefunction91/GauXC wavefunction91/GauXC

  • Stars
    star
    26
  • Rank 930,752 (Top 19 %)
  • Language
    C++
  • License
    Other
  • Created over 4 years ago
  • Updated 2 months ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
wavefunction91/GauXC
github

wavefunction91

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

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 density function theory (KS-DFT) on heterogenous architectures.

More Repositories

1

ExchCXX

Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
C++
17
star
2

MACIS

A modern C++ library for high-performance configuration interaction methods
C++
15
star
3

IntegratorXX

Reusable DFT Grids for the Masses
C++
13
star
4

HAXX

HAXX (Hamilton's Quaternion Algebra for CXX) is a C++ software infrastructure for the development of efficient scalar and tensorial quaternion algorithms.
Fortran
12
star
5

scalapackpp

C++17 Wrapper for ScaLAPACK
C++
9
star
6

linalg-cmake-modules

A set of CMake Modules for robust linear algebra discovery
CMake
2
star
7

cmake-modules

Collection of modern CMake modules that target HPC software
CMake
2
star
8

CXXBLACS

A simple C++ Wrapper for BLACS along with minimal extra functionality to aid the the high-level development of distributed memory linear algebra
C++
1
star
9

wavefunction91.github.io

TeX
1
star
10

blacspp

Modern C++ (C++17) wrappers for BLACS
C++
1
star