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()

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::SCF::dispersion, e(), END_TIMER, energy, madness::error(), madness::WorldGopInterface::fence(), madness::Tensor< T >::flat(), madness::Function< T, NDIM >::gaxpy(), madness::Molecule::get_all_coords(), madness::World::gop, madness::SCF::help(), madness::SCF::initial_load_bal(), madness::initialize(), madness::commandlineparser::key_exists(), madness::SCF::make_nuclear_potential(), madness::SCF::molecule, madness::MolecularEnergy::output_calc_info_schema(), p(), madness::SCF::param, madness::pop(), madness::SCF::population_analysis(), madness::CalculationParameters::prefix(), madness::Molecule::print(), madness::print(), madness::QCCalculationParametersBase::print(), madness::DispersionCorrection::print_citation(), madness::print_header1(), madness::CalculationParameters::print_level(), madness::print_meminfo(), madness::SCF::print_parameters(), madness::print_restartdata_info(), 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(), START_TIMER, madness::startup(), madness::commandlineparser::value(), and madness::MolecularEnergy::value().

START_TIMER()

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

ttt

double ttt

static