madqc.cpp File Reference

#include <madness/misc/info.h>
#include <madness/world/worldmem.h>
#include <fstream>
#include <iostream>
#include <Drivers.hpp>
#include <ParameterManager.hpp>
#include <WorkflowBuilders.hpp>
#include <madness/chem/ResultsSummary.hpp>
#include <madness/chem/VizManifest.hpp>
#include <apps/molresponse/madqc_adapter.hpp>
#include <madness_exception.h>

Include dependency graph for madqc.cpp:

Functions
void	help (const std::string &wf)
int	main (int argc, char **argv)
void	print_parameters (World &world, const commandlineparser &parser, const std::string &group)

Function Documentation

help()

void help

(

const std::string &

wf

)

TODO:

• restart options
• nemo projections
• numerical parameters

References madness::nonlinear_vector_solver(), and madness::print().

main()

int main	(	int	argc,
		char **	argv
	)

References e(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, help, madness::initialize(), madness::commandlineparser::key_exists(), madness::nonlinear_vector_solver(), madness::print(), madness::print_header1(), madness::print_header2(), print_parameters(), madness::info::print_revision_information(), madness::print_stats(), madness::World::rank(), madness::startup(), and madness::commandlineparser::value().

print_parameters()

void print_parameters	(	World &	world,
		const commandlineparser &	parser,
		const std::string &	group
	)

References madness::nonlinear_vector_solver(), madness::QCCalculationParametersBase::print(), and madness::print().

Referenced by main().