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 <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(), e(), energy, madness::finalize(), madness::initialize(), k, madness::commandlineparser::key_exists(), L, madness::matrix_inner(), molecule, madness::norm2(), madness::orthonormalize_symmetric(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::World::size(), madness::startup(), thresh, madness::commandlineparser::value(), madness::commandlineparser::value_raw(), xc, and Z.