doci.cpp File Reference

#include <iostream>
#include <sstream>
#include <iomanip>
#include <chrono>
#include <getopt.h>
#include "Permutation.h"
#include "Molecule.h"
#include "DOCIHamtilonian.h"
#include "DM2.h"
#include "SymMolecule.h"
#include "SimulatedAnnealing.h"
#include "Hamiltonian.h"
#include "OrbitalTransform.h"
#include "UnitaryMatrix.h"
#include "LocalMinimizer.h"

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Functions
int	main (int argc, char **argv)

Function Documentation

int main	(	int	argc,
		char **	argv
	)

This is an exact DOCI solver by means of a lanczos solver. We build the Hamiltonian and store it as a sparse matrix (in Column Compressed Format). The Permutation object generates the next basis state on the fly. The Molecule object holds the atomic/molecular integrals to use.

Author

Ward Poelmans wpoel.nosp@m.y86@.nosp@m.gmail.nosp@m..com

Version

0.7

Date

2014-2015

Copyright

GNU Public License v3

Definition at line 50 of file doci.cpp.

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