wavefunction91/IntegratorXX

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13
Rank 1,512,713 (Top 30 %)
Language
C++
License
BSD 3-Clause "New...
Created over 5 years ago
Updated 11 months ago

wavefunction91/IntegratorXX

wavefunction91

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Reusable DFT Grids for the Masses

GauXC

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.

ExchCXX

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

MACIS

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

HAXX

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

scalapackpp

C++17 Wrapper for ScaLAPACK

linalg-cmake-modules

A set of CMake Modules for robust linear algebra discovery

cmake-modules

Collection of modern CMake modules that target HPC software

CXXBLACS

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

wavefunction91.github.io

blacspp

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