An LA-SiGMA Software Distribution SiLK package Version 1.0 - Jul 2015 The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is based on Feynman's path integral formulation of quantum mechanics, and can reduce the minus sign problem when calculating energies in atomic and molecular systems. The code requires as input the one and two electron integrals, which usually are computed using the NWChem package. Example input files are distributed with this package. The code also requires an parameter file, specifying run-time parameters such as input/output directories, or specific code parameters. For all example inputs a corresponding parameter file is distributed as well. * Configuration and compilation ./src contains the source code and a Makefile. You might need to edit the Makefile to fit your system. Needed are suitable C and Fortran compilers, and the hdf5, lapack and gsl libraries. The Makefile in this package has been tested on a standard Linux installation (Debian Jessie), with the relevant libraries installed. $ cd src $ make To clean up the build directory: $ make clean * Running To run the code, execute the kink_rwh executable, which needs one command line argument: the parameter file. Examples are distributed with this package, and are commented inline. They use the file extension '.par'. $ ./kink_rwh ./input/H2O_STO3G_c2v/H2O_STO3G_c2v.par * Example data Example data for H2O, F2 and N2 can be found in data/ (also linked as src/input), in various basis sets. Please direct all inquiries about this package to Mark Jarrell . This work was supported by the NSF LA-SiGMA EPSCoRprogram (Cooperative Agreement No. EPS-1003897) with additional support from the Louisiana Board of Regents. LA-SiGMA, the Louisiana Alliance for Simulation-Guided Materials Applications, is a statewide interdisciplinary collaboration of material and computer scientists developing computational resources tuned for the latest generation of accelerator-equipped systems. The Alliance also develops graduate curricula and is engaged in multiple outreach activities. Visit us at http://lasigma.loni.org . The Kink QMC code is an distributed under the terms of the Educational Community License (ECL) 2.0 Copyright (c) 2012-2013: Louisiana State University Xiaoyao Ma Frank Löffler Randall Hall Karol Kowalski Mark Jarrell , Juana Moreno This software and its documentation were developed at Louiana State University. Licensed under the Educational Community License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at http://www.osedu.org/licenses/ECL-2.0 Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.