Written by Qiming Sun and Sebastian Wouters
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.
This version of psi4cc is adapted from Qiming Sun's version: https://github.com/sunqm/psi4-cc. Qiming's version works for psi4public commit a6a30638bb19448528ff016f6ff37960560d8402 (April 6, 2014).
This repository is intended to keep psi4cc working for later versions as well. I have tested it on commit 93a5e8d84afd652e6226b966a114479f5ca1a459 (March 26, 2015).
Please use commit 93a5e8d84afd652e6226b966a114479f5ca1a459 or later.
> git clone 'https://github.com/psi4/psi4public.git'
> cd psi4public
> mkdir objects
> cd objects
> BLA_VENDOR=Intel10_64lp CXX=icpc CC=icc CXXFLAGS="-fPIC" F77FLAGS="-fPIC" cmake .. -DENABLE_PLUGINS=ON -DENABLE_DUMMY_PLUGIN=ON
> BLA_VENDOR=Intel10_64lp CXX=icpc CC=icc make
> make install
In order to compile psi4cc, please change CMakeLists.txt at the beginning:
set(PSI4DIR /path/to/psi4/source)
set(PSI4BUILDIR ${PSI4DIR}/obj)
Then configure and compile:
> BLA_VENDOR=Intel10_64lp CXX=icpc CC=icc cmake .
> BLA_VENDOR=Intel10_64lp CXX=icpc CC=icc make
test.py relies only on psi4 and psi4cc. test_h2o.py requires pyscf.
> cd tests
> python test.py
> python test_h2o.py