libecpint - Release v1.0.7, 2021-12-05

Minor changes to the build: - option to use cerf instead of Faddeeva - googletest branch is main not master - tests that use xml only triggered if xml included

Scientific Software - Peer-reviewed - C++
Published by robashaw over 4 years ago

libecpint - Release v1.0.6, 2021-05-31

As v1.0.6a but with cmake version correctly updated

Scientific Software - Peer-reviewed - C++
Published by robashaw about 5 years ago

libecpint - Release v1.0.6a, 2021-04-15

Includes several minor updates to the CMake infrastructure, in particular making pugixml optional, and other changes to make compatible with Psi4. Also adds some documentation as part of the JOSS submission.

Edit: error in CMake version, says 1.0.5, fixed in update 1.0.6 release

Scientific Software - Peer-reviewed - C++
Published by robashaw about 5 years ago

libecpint - Release v1.0.5, 2021-02-05

Merges PR #26 replacing C-style arrays in the Bessel function routines.

Scientific Software - Peer-reviewed - C++
Published by robashaw over 5 years ago

libecpint - Release v1.0.4, 2020-12-15

Patches to v1.0.3:

• Code generation for high-L functions is now considerably faster and uses less memory

Scientific Software - Peer-reviewed - C++
Published by robashaw over 5 years ago

libecpint - Release v1.0.3, 2020-12-12

Patches to v1.0.2:

• Fix bug in radial type 1 integrals where quadrature could fail to converge
• Const correctness throughout, should allow for parallelisation thanks to thomas-dresselhaus
• Minor updates to docs

Scientific Software - Peer-reviewed - C++
Published by robashaw over 5 years ago

libecpint - Release v1.0.2, 2020-10-04

Patches to v1.0.1:

• minor improvements to cmake
• fixes memory leaks in leftshellderivative and leftshellsecond_derivative

Scientific Software - Peer-reviewed - C++
Published by robashaw over 5 years ago

libecpint - Release v1.0.1, 2020-10-01

Patches to v1.0.0 providing:

• improvements to CMake build steps courtesy of nabbelbabbel and moritzBens
• bugfix for incorrect screening of on-ECP type 2 integrals

Scientific Software - Peer-reviewed - C++
Published by robashaw over 5 years ago

libecpint - Release v1.0.0, 2020-09-29

Version: 1.0.0 Release date: 29 September 2020

This is the first stable release of the libecpint library, superseding the beta versions (0.9.0 through 0.9.3).

Features

• autogenerated radial integration code
• improved screening over shell blocks and shell triples
• analytical first and second derivatives
• high-level API with ECP library
• over 10x faster than initial versions
• greatly expanded tests/examples, including unit tests through GoogleTest
• streamlined build system
• automated testing/continuous integration
• better documentation, using Sphinx

Scientific Software - Peer-reviewed - C++
Published by robashaw over 5 years ago