INSTALL

#******************************************
#
#    SHARC Program Suite
#
#    Copyright (c) 2019 University of Vienna
#
#    This file is part of SHARC.
#
#    SHARC 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 3 of the License, or
#    (at your option) any later version.
#
#    SHARC 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.
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#    You should have received a copy of the GNU General Public License
#    along with SHARC.  If not, see <http://www.gnu.org/licenses/>.
#
#******************************************


Installation Instructions
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WFoverlap binaries

In order to install the wfoverlap program, which is necessary for many functionalities in SHARC, go to the respective source directory

cd wfoverlap/source

edit the Makefile appropriately, and issue the command:

make wfoverlap_ascii.x

If you have the COLUMBUS-MOLCAS interface installed on your system, set $COLUMBUS and then 

make wfoverlap.x

to compile the full version of wfoverlap.x (only needed for SHARC dynamics with COLUMBUS and Dyson norm computations with MOLCAS).

To copy the files to the bin directory type

make install

Note that if you only compile wfoverlap_ascii.x, then this will create a symbolic link wfoverlap.x pointing to wfoverlap_ascii.x.

To test the installation, first check if the COLUMBUS and MOLCAS variables are set. If they are, then the COLUMBUS and MOLCAS interfaces
are tested. Then run inside the source directory

make test