moldft.cc File Reference

Molecular HF and DFT code. More...

#include <madness/chem/SCF.h>
#include "madness/mra/commandlineparser.h"
#include <madness/chem/molopt.h>
#include <madness/world/worldmem.h>
#include <madness/misc/info.h>

Include dependency graph for moldft.cc:

Functions
static void	END_TIMER (World &world, const char *msg)
int	main (int argc, char **argv)
static void	START_TIMER (World &world)

Variables
static double	sss
static double	ttt

Detailed Description

Molecular HF and DFT code.

Function Documentation

END_TIMER()

static void END_TIMER ( World &  world, const char *  msg  )

static

References madness::cpu_time(), madness::World::rank(), sss, ttt, and madness::wall_time().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::CalculationParameters::algopt(), madness::SCF::amo, madness::SCF::aocc, madness::SCF::bmo, madness::SCF::bocc, madness::CalculationParameters::derivatives(), madness::SCF::derivatives(), madness::CalculationParameters::dipole(), madness::SCF::dipole(), madness::SCF::do_plots(), e(), END_TIMER, energy, madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::Tensor< T >::flat(), madness::Function< T, NDIM >::gaxpy(), madness::Molecule::get_all_coords(), madness::CalculationParameters::gmaxiter(), madness::World::gop, madness::CalculationParameters::gopt(), madness::CalculationParameters::gprec(), madness::CalculationParameters::gtol(), madness::CalculationParameters::gval(), madness::SCF::help(), madness::SCF::initial_load_bal(), madness::initialize(), madness::commandlineparser::key_exists(), madness::SCF::make_density(), madness::SCF::make_nuclear_potential(), madness::SCF::molecule, madness::CalculationParameters::nbeta(), opt(), madness::MolecularEnergy::output_calc_info_schema(), madness::SCF::param, madness::Molecule::print(), madness::QCCalculationParametersBase::print(), madness::print(), madness::print_header1(), madness::CalculationParameters::print_level(), madness::print_meminfo(), madness::SCF::print_parameters(), madness::info::print_revision_information(), madness::print_stats(), madness::CalculationParameters::protocol(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_pmap(), madness::SCF::set_protocol(), madness::World::size(), madness::CalculationParameters::spin_restricted(), START_TIMER, madness::startup(), target(), madness::commandlineparser::value(), and madness::MolecularEnergy::value().

START_TIMER()

static void START_TIMER ( World &  world )

static

References madness::cpu_time(), madness::WorldGopInterface::fence(), madness::World::gop, sss, ttt, and madness::wall_time().

Variable Documentation

sss

double sss

static

Referenced by END_TIMER(), and START_TIMER().

ttt

double ttt

static

Referenced by END_TIMER(), and START_TIMER().