/*
  This file is part of MADNESS.

  Copyright (C) 2007,2010 Oak Ridge National Laboratory

  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., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA

  For more information please contact:

  Robert J. Harrison
  Oak Ridge National Laboratory
  One Bethel Valley Road
  P.O. Box 2008, MS-6367

  email: harrisonrj@ornl.gov
  tel:   865-241-3937
  fax:   865-572-0680

  $Id$
*/

//#define WORLD_INSTANTIATE_STATIC_TEMPLATES


/*!
  \file examples/znemo.cc
  \brief solve the HF equations using numerical exponential MOs

  The source is
  <a href=http://code.google.com/p/m-a-d-n-e-s-s/source/browse/local
  /trunk/src/apps/examples/nemo.cc>here</a>.

*/

#if !defined USE_GENTENSOR

#include "madness/chem/znemo.h"

using namespace madness;


int main(int argc, char** argv) {
    initialize(argc, argv);
    World world(SafeMPI::COMM_WORLD);
    startup(world,argc,argv);
    std::cout.precision(6);

    if (world.rank() == 0) {
    	print("\n  ZNEMO -- complex Hartree-Fock using numerical exponential molecular orbitals \n");
    	printf("starting at time %.1f\n", wall_time());

    }

    if (world.rank()==0) print(info::print_revision_information());

    commandlineparser parser(argc,argv);
    bool value=true;
    bool analyze=false;
    bool write_input=false;
    bool help=false;

    // parse command line arguments
    std::vector<std::string> allArgs(argv, argv + argc);
    for (auto& a : allArgs) {
		std::replace_copy(a.begin(), a.end(), a.begin(), '=',' ');
		std::replace_copy(a.begin(), a.end(), a.begin(), '-',' ');
    	std::string key, val;
    	std::stringstream sa(a);
    	sa >> key >> val;
    	if (key=="help") help=true;
    	if (key=="analyze") {
    		value=false;
    		analyze=true;
    	}
    	if (key=="write_input") write_input=true;
    }

    print("help",help);
    print("value",value);
    print("analyze",analyze);
    print("write_input",write_input);

    try {

        std::shared_ptr<Znemo> znemo(new Znemo(world,parser));

    	// optimize the geometry if requested
    	if (znemo->get_cparam().gopt()) {
    		print("\n\n Geometry Optimization                      ");
    		print(" ----------------------------------------------------------\n");
//    		znemo->get_cparam().gprint(world);

    		Tensor<double> geomcoord = znemo->molecule().get_all_coords().flat();
    		MolecularOptimizer geom(world,parser,znemo);
    		geom.parameters.set_derived_value<std::vector<std::string> >("remove_dof",
    				{"Tx","Ty","Tz","Rx","Ry"});
    		geom.parameters.print("geometry optimization parameters","end");
    		geom.optimize(geomcoord);
    	} else {

    		// compute the energy to get converged orbitals
    		double energy=0.0;
    		if (value) {
    			energy=znemo->value();
    		} else if (analyze) {
    			auto zmos=znemo->read_reference();
    			for (int i=0; i<znemo->get_cparam().nalpha(); ++i) znemo->amo.push_back(zmos.first.get_mos()[i]);
    			for (int i=0; i<znemo->get_cparam().nbeta(); ++i) znemo->bmo.push_back(zmos.second.get_mos()[i]);
    			energy=znemo->analyze();
    		}
    		if (world.rank()==0) {
    			printf("final energy   %12.8f\n", energy);
    			printf("finished at time %.1f\n", wall_time());
			}

    	}

    } catch (const SafeMPI::Exception& e) {
        print(e);
        error("caught an MPI exception");
    } catch (const madness::MadnessException& e) {
        print(e);
        error("caught a MADNESS exception");
    } catch (const madness::TensorException& e) {
        print(e);
        error("caught a Tensor exception");
    } catch (const char* s) {
        print(s);
        error("caught a string exception");
    } catch (const std::string& s) {
        print(s);
        error("caught a string (class) exception");
    } catch (const std::exception& e) {
        print(e.what());
        error("caught an STL exception");
    } catch (...) {
        error("caught unhandled exception");
    }


    finalize();
    return 0;
}
#else

#include <iostream>
int main() {
    std::cout << "U need to configure with -D ENABLE_GENTENSOR=0 to enable znemo\n";
    return 0;
}

#endif
