test_qc.cc File Reference

#include <madness/mra/mra.h>
#include <madness/chem/CalculationParameters.h>
#include <madness/chem/SCF.h>

Include dependency graph for test_qc.cc:

Classes
class	TestCalculationParameters
	helper class to set up a vector of possible values for a given key More...
struct	write_test_input
	will write a test input and remove it from disk upon destruction More...

Functions
int	main (int argc, char **argv)
int	run_all_calculations (World &world, const std::vector< CalculationParameters > &all_parameters, bool test_result=false)

Function Documentation

main()

int main	(	int	argc,
		char **	argv
	)

References e(), TestCalculationParameters::extend_parameters(), madness::finalize(), madness::initialize(), TestCalculationParameters::make_all_parameter_singles(), madness::print(), run_all_calculations(), madness::QCCalculationParametersBase::set_user_defined_value(), small, and madness::startup().

run_all_calculations()

int run_all_calculations	(	World &	world,
		const std::vector< CalculationParameters > &	all_parameters,
		bool	test_result = false
	)

References std::abs(), e(), energy, write_test_input::filename(), madness::Tensor< T >::flat(), madness::Molecule::get_all_coords(), madness::SCF::molecule, madness::print(), madness::commandlineparser::set_keyval(), madness::SCF::set_protocol(), thresh, and madness::MolecularEnergy::value().

Referenced by main().