QC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry

Copyright (C) 2015 Sebastian Wouters [email protected]

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.

Building and testing

QC-DMET requires python, numpy, scipy, cmake, chemps2, and pyscf.

The paths to the folders in which PyCheMPS2.so and pyscf are installed can be adjusted in qcdmet_paths.py.

Go to the folder lib and compile libqcdmet.so:

> cd lib
> mkdir build
> cd build
> CXX=icpc CC=icc cmake .. -DMKL=ON
> make
> cd ../..

Start from the files examples/*.py.

Performance testing

1. Find the most costly functions:

> python -m cProfile -o testx.profile testx.py
> python -m pstats testx.profile
>>> sort cumulative
>>> stats

2. Find what makes them most costly:

Place just before the function you want to profile @profile:

@profile
def construct1RDM_loc_response( self, doSCF, umat, list_H1 ):

And then use line_profiler:

> kernprof -lv testx.py