decide once, per geometry, where the initial orbitals come from More...

#include <madness/chem/CalculationParameters.h>
#include <madness/chem/Restart.h>
#include <optional>
#include <string>
#include <vector>

Include dependency graph for RestartPlan.h:

This graph shows which files directly or indirectly include this file:

Classes
struct	madness::RestartCapabilities

struct	madness::RestartPlan
	the decision: one source, one starting rung, one reason More...

struct	madness::RestartSources

Namespaces
namespace	madness
	Namespace for all elements and tools of MADNESS.

Enumerations
enum class	madness::GeometryMatch { madness::same , madness::displaced , madness::different_composition }
	how the requested geometry relates to the one in an archive More...

enum class	madness::RestartMode { madness::automatic , madness::none , madness::iterate , madness::read_only , madness::ao , madness::nwchem }

enum class	madness::RestartSource : int { madness::initial_guess = 0 , madness::restartdata = 1 , madness::restartao = 2 , madness::nwchem = 3 }
	where the initial orbitals will come from More...

Functions
GeometryMatch	madness::compare_geometry (const Molecule &archive, const Molecule &requested, const double tol=1.e-8)

std::optional< std::size_t >	madness::first_rung_tighter_than (const std::vector< double > &protocol, const double achieved)

std::string	madness::format_thresh (const double t)
	format a threshold compactly for a log line ("1e-06", not "0.000001")

RestartPlan	madness::make_restart_plan (World &world, const RestartMode mode, const CalculationParameters &param, const Molecule &requested, const Representation wanted, const RestartCapabilities &can, const std::string &ncf="")

RestartPlan	madness::plan_restart (const RestartMode mode, const RestartSources &disk, const RestartCapabilities &can, const std::vector< double > &protocol, const double user_dconv, const Molecule &requested, const Representation wanted, const double eprec=0.0, const std::string &xc="", const std::string &ncf="")

RestartMode	madness::restart_mode_from_string (const std::string &s)

std::vector< std::string >	madness::restart_mode_names ()
	the six spellings accepted by the `restart` keyval, for allowed_values

RestartSources	madness::survey_restart_sources (World &world, const std::string &prefix, const bool nwfile_named)

std::string	madness::to_string (const RestartMode m)

std::string	madness::to_string (const RestartSource s)

Detailed Description

decide once, per geometry, where the initial orbitals come from

Classes