N. Flocke and V. Lotrich's electron repulsion integrals from AcesIII wrapped in CMake for Psi4 (https://github.com/psi4/psi4)
This is the ERD project by N. Flocke and V. Lotrich of QTP of University of Florida.
ERD is written in Fortran. Its best resource is doi 10.1002/jcc.21018.
ERD has been in the ab initio quantum chemistry package Psi4
(http://psicode.org/, https://github.com/psi4/psi4) since about 2014. In Psi4,
it builds with
cmake and has an interface to C++ and Psi4 libmints internals designed
by @andysim and @bennybp. Manual for ERD+Psi4 at http://psicode.org/psi4manual/master/erd.html.
This repository is ERD wrapped up nicely in CMake.
This codebase was copied from upstream and a few adaptations have been applied to the integral normalization to make it work with Psi4. These adaptations have been notated with "psi4" in the code.The erd package doesn't seem to have its own versioning, so the version number of AcesIII was adopted here.
From headers in the code, the applicable license is the GNU General Public License, version 2 or later (GPL-2.0+).
ERD - a library for efficient electronic integrals and their generalized derivatives Copyright (c) 2003-2010 University of Florida This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
cmake -H. -Bobjdir cd objdir && make make install
The build is also responsive to
- static/shared toggle
- install location
- of course,
See CMakeLists.txt for options details. All these build options should be passed as
This project installs with
erdTargets.cmake files suitable for use with CMake
find_package(erd)- find any erd libraries and headers
find_package(erd 3.0.6 EXACT CONFIG REQUIRED COMPONENTS static)- find erd exactly version 3.0.6 built with static libraries or die trying
See erdConfig.cmake.in for details of how to detect the Config file and what CMake variables and targets are exported to your project.
- test if package found with
- link to library (establishes dependency), including header and definitions configuration with
- include header files using
target_include_directories(mytarget PRIVATE $<TARGET_PROPERTY:erd::erd,INTERFACE_INCLUDE_DIRECTORIES>)
- compile target applying
target_compile_definitions(mytarget PRIVATE $<TARGET_PROPERTY:erd::erd,INTERFACE_COMPILE_DEFINITIONS>)