seed_moldft_from_dalton.cpp File Reference

#include "dalton_gto.hpp"
#include "../ResponseProtocol.hpp"
#include <madness/mra/mra.h>
#include <madness/world/MADworld.h>
#include <madness/world/parallel_archive.h>
#include <madness/chem/molecule.h>
#include <madness/chem/Restart.h>
#include <cctype>
#include <cmath>
#include <memory>
#include <string>
#include <vector>

Include dependency graph for seed_moldft_from_dalton.cpp:

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

Function Documentation

main()

int main	(	int	argc,
		char **	argv
	)

References a, std::abs(), madness::Molecule::add_atom(), madness::RestartMetadata::converged_for_thresh, madness::RestartMetadata::current_energy, e(), energy, madness::Molecule::GeometryParameters::eprec(), madness::RestartMetadata::eprec, madness::finalize(), madness::initialize(), k, madness::RestartMetadata::k, madness::commandlineparser::key_exists(), L, madness::RestartMetadata::L, madness::RestartMetadata::localize, madness::RestartMetadata::madness_version, madness::matrix_inner(), molecule, madness::RestartMetadata::molecule, madness::nonlinear_vector_solver(), madness::norm2(), madness::orthonormalize_symmetric(), madness::Molecule::parameters, madness::print(), madness::World::rank(), madness::RestartMetadata::representation, madness::FunctionDefaults< NDIM >::set_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::World::size(), madness::RestartMetadata::spin_restricted, madness::startup(), thresh, madness::commandlineparser::value(), madness::commandlineparser::value_raw(), madness::RestartMetadata::write(), xc, madness::RestartMetadata::xc, and Z.