test_MolecularOrbitals.cc File Reference

#include <madness/chem/MolecularOrbitals.h>
#include <madness/chem/SCF.h>
#include <madness/chem/write_test_input.h>

Include dependency graph for test_MolecularOrbitals.cc:

Functions
int	compare_calc_and_mos (World &world, const SCF &calc, const MolecularOrbitals< double, 3 > &amo)
int	main (int argc, char **argv)
int	test_read_restartaodata (World &world)
int	test_read_restartdata (World &world)

Function Documentation

compare_calc_and_mos()

int compare_calc_and_mos	(	World &	world,
		const SCF &	calc,
		const MolecularOrbitals< double, 3 > &	amo
	)

References madness::SCF::aeps, madness::SCF::amo, madness::SCF::aocc, madness::SCF::aset, madness::MolecularOrbitals< T, NDIM >::get_eps(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_mos(), madness::MolecularOrbitals< T, NDIM >::get_occ(), madness::norm2(), and madness::print().

Referenced by test_read_restartdata().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::print(), madness::startup(), test_read_restartaodata(), and test_read_restartdata().

test_read_restartaodata()

int test_read_restartaodata

(

World &

world

)

References madness::SCF::aobasis, e(), madness::write_test_input::filename(), madness::Tensor< T >::flat(), madness::Molecule::get_all_coords(), madness::SCF::molecule, param, madness::SCF::param, InputParameters::prefix, madness::SCF::project_ao_basis_only(), madness::MolecularOrbitals< T, NDIM >::read_restartaodata(), madness::MolecularOrbitals< T, NDIM >::read_restartdata(), madness::MolecularOrbitals< T, NDIM >::save_restartaodata(), madness::commandlineparser::set_keyval(), madness::SCF::set_protocol(), madness::QCCalculationParametersBase::set_user_defined_value(), similar(), and madness::MolecularEnergy::value().

Referenced by main().

test_read_restartdata()

int test_read_restartdata

(

World &

world

)

References compare_calc_and_mos(), e(), madness::write_test_input::filename(), madness::Tensor< T >::flat(), madness::Molecule::get_all_coords(), madness::SCF::molecule, param, madness::SCF::param, InputParameters::prefix, madness::MolecularOrbitals< T, NDIM >::read_restartdata(), madness::commandlineparser::set_keyval(), madness::SCF::set_protocol(), madness::QCCalculationParametersBase::set_user_defined_value(), and madness::MolecularEnergy::value().

Referenced by main().