test_v3_es_skeleton.cpp File Reference

#include "../GroundState.hpp"
#include "../ResponseProtocol.hpp"
#include "../kernels/tags.hpp"
#include "../kernels/tda.hpp"
#include "../solvers/build_response_ground_state.hpp"
#include "../solvers/convergence_policy.hpp"
#include "../solvers/es_save_load.hpp"
#include "../solvers/es_solver.hpp"
#include "../solvers/iterate.hpp"
#include "../solvers/iterate_protocol.hpp"
#include "../solvers/response_state.hpp"
#include <madness/chem/SCFOperators.h>
#include <madness/misc/info.h>
#include <madness/mra/mra.h>
#include <madness/world/MADworld.h>
#include <madness/world/worldmem.h>
#include <cmath>
#include <filesystem>
#include <fstream>
#include <iomanip>
#include <iostream>
#include <string>
#include <vector>

Include dependency graph for test_v3_es_skeleton.cpp:

Classes
struct	ESRef

Functions
static const ESRef *	find_ref (long n_alpha)
int	main (int argc, char **argv)

Variables
static const ESRef	ES_REFS []

Function Documentation

find_ref()

static const ESRef * find_ref ( long  n_alpha )

static

References ES_REFS.

Referenced by main().

main()

int main	(	int	argc,
		char **	argv
	)

References std::abs(), madness::CoulombOperatorPtr(), ESRef::dalton_rpa, ESRef::dalton_rpa_basis, e(), madness::WorldGopInterface::fence(), madness::finalize(), find_ref(), madness::Molecule::from_json(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, madness::initialize(), madness::commandlineparser::key_exists(), ESRef::legacy_tda, madness::loaded, molecule, ESRef::n_alpha, ESRef::name, madness::name(), ok(), madness::print(), madness::project(), madness::World::rank(), madness::startup(), thresh, madness::to_string(), madness::commandlineparser::value(), and madness::commandlineparser::value_raw().

Variable Documentation

ES_REFS

const ESRef ES_REFS[]

static

Referenced by find_ref().