test_v3_fd_skeleton.cpp File Reference

#include "../GroundState.hpp"
#include "../Perturbations.hpp"
#include "../ResponseProtocol.hpp"
#include "../kernels/full.hpp"
#include "../kernels/static.hpp"
#include "../kernels/tags.hpp"
#include "../solvers/build_response_ground_state.hpp"
#include "../solvers/convergence_policy.hpp"
#include "../solvers/fd_save_load.hpp"
#include "../solvers/fd_solver.hpp"
#include "../solvers/fd_problem.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 <cmath>
#include <filesystem>
#include <fstream>
#include <iostream>
#include <string>
#include <vector>

Include dependency graph for test_v3_fd_skeleton.cpp:

Classes
struct	FDRef

Functions
static double	alpha_factor (bool is_full, bool restricted)
static const FDRef *	find_ref (long n_alpha, const std::string &type, double omega, int axis)
int	main (int argc, char **argv)
static int	parse_axis (const std::string &s)
static double	run_full_closed_shell (World &world, GroundState &gs, double L, int override_k, const std::vector< double > &protocol_thresholds, double omega, int axis, int max_iters, const ConvergencePolicy &policy, PrintLevel print_level, const std::string &fock_json, const std::string &log_path="", const std::string &save_dir="", const std::string &load_dir="")
static double	run_full_open_shell (World &world, GroundState &gs, double L, int override_k, const std::vector< double > &protocol_thresholds, double omega, int axis, int max_iters, const ConvergencePolicy &policy, PrintLevel print_level, const std::string &fock_json, const std::string &log_path="", const std::string &save_dir="", const std::string &load_dir="")
static double	run_static_closed_shell (World &world, GroundState &gs, double L, int override_k, const std::vector< double > &protocol_thresholds, int axis, int max_iters, const ConvergencePolicy &policy, PrintLevel print_level, const std::string &fock_json, const std::string &log_path="", const std::string &save_dir="", const std::string &load_dir="")
static double	run_static_open_shell (World &world, GroundState &gs, double L, int override_k, const std::vector< double > &protocol_thresholds, int axis, int max_iters, const ConvergencePolicy &policy, PrintLevel print_level, const std::string &fock_json, const std::string &log_path="", const std::string &save_dir="", const std::string &load_dir="")

Variables
static const FDRef	FD_REFS []

Function Documentation

alpha_factor()

static double alpha_factor ( bool  is_full, bool  restricted  )

static

Referenced by run_full_closed_shell(), run_full_open_shell(), run_static_closed_shell(), and run_static_open_shell().

find_ref()

static const FDRef * find_ref ( long  n_alpha, const std::string &  type, double  omega, int  axis  )

static

References std::abs(), axis, e(), FD_REFS, omega, and madness::type().

Referenced by main().

main()

int main	(	int	argc,
		char **	argv
	)

References std::abs(), alpha, FDRef::alpha_dalton, FDRef::alpha_legacy, axis, madness::CoulombOperatorPtr(), FDRef::dalton_basis, e(), madness::WorldGopInterface::fence(), madness::finalize(), find_ref(), madness::Molecule::from_json(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, madness::initialize(), std::isnan(), madness::commandlineparser::key_exists(), molecule, FDRef::name, madness::name(), ok(), omega, parse_axis(), madness::print(), madness::World::rank(), run_full_closed_shell(), run_full_open_shell(), run_static_closed_shell(), run_static_open_shell(), madness::startup(), madness::commandlineparser::value(), and madness::commandlineparser::value_raw().

parse_axis()

static int parse_axis ( const std::string &  s )

static

References c.

Referenced by main().

run_full_closed_shell()

static double run_full_closed_shell ( World &  world, GroundState &  gs, double  L, int  override_k, const std::vector< double > &  protocol_thresholds, double  omega, int  axis, int  max_iters, const ConvergencePolicy &  policy, PrintLevel  print_level, const std::string &  fock_json, const std::string &  log_path = "", const std::string &  save_dir = "", const std::string &  load_dir = ""  )

static

References alpha_factor(), axis, madness::CoulombOperatorPtr(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), L, madness::loaded, omega, madness::print(), madness::project(), madness::World::rank(), s0, source(), and thresh.

Referenced by main().

run_full_open_shell()

static double run_full_open_shell ( World &  world, GroundState &  gs, double  L, int  override_k, const std::vector< double > &  protocol_thresholds, double  omega, int  axis, int  max_iters, const ConvergencePolicy &  policy, PrintLevel  print_level, const std::string &  fock_json, const std::string &  log_path = "", const std::string &  save_dir = "", const std::string &  load_dir = ""  )

static

References alpha_factor(), axis, madness::CoulombOperatorPtr(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), L, madness::loaded, omega, madness::print(), madness::project(), madness::World::rank(), s0, source(), and thresh.

Referenced by main().

run_static_closed_shell()

static double run_static_closed_shell ( World &  world, GroundState &  gs, double  L, int  override_k, const std::vector< double > &  protocol_thresholds, int  axis, int  max_iters, const ConvergencePolicy &  policy, PrintLevel  print_level, const std::string &  fock_json, const std::string &  log_path = "", const std::string &  save_dir = "", const std::string &  load_dir = ""  )

static

References alpha_factor(), axis, madness::CoulombOperatorPtr(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), L, madness::loaded, madness::print(), madness::project(), madness::World::rank(), s0, source(), and thresh.

Referenced by main().

run_static_open_shell()

static double run_static_open_shell ( World &  world, GroundState &  gs, double  L, int  override_k, const std::vector< double > &  protocol_thresholds, int  axis, int  max_iters, const ConvergencePolicy &  policy, PrintLevel  print_level, const std::string &  fock_json, const std::string &  log_path = "", const std::string &  save_dir = "", const std::string &  load_dir = ""  )

static

References alpha_factor(), axis, madness::CoulombOperatorPtr(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), L, madness::loaded, madness::print(), madness::project(), madness::World::rank(), s0, source(), and thresh.

Referenced by main().

Variable Documentation

FD_REFS

const FDRef FD_REFS[]

static

Referenced by find_ref().