madness::RestartPlan Struct Reference

the decision: one source, one starting rung, one reason More...

#include <RestartPlan.h>

Collaboration diagram for madness::RestartPlan:

Public Member Functions
bool	needs_load () const
	true if orbitals have to be read from disk before anything else happens
std::string	print_to_string () const
template<typename Archive >
void	serialize (Archive &ar)
	serialization, so the plan can be decided on one rank and broadcast

Public Attributes
bool	iterate = true
	false means "return what is on disk without solving anything"
RestartMode	mode = RestartMode::automatic
	what was asked for
std::size_t	protocol_start = 0
	rung of protocol() to start at; rungs below it are already covered
RestartSource	source = RestartSource::initial_guess
double	stale_energy = 1.e10
	energy from the archive, meaningful only when iterate==false
bool	warn = false
std::string	why
	one line, for the log and for the results json

Detailed Description

the decision: one source, one starting rung, one reason

Member Function Documentation

needs_load()

bool madness::RestartPlan::needs_load ( ) const

inline

true if orbitals have to be read from disk before anything else happens

References madness::initial_guess, and source.

Referenced by madness::SCF::get_initial_orbitals(), and madness::Nemo::value().

print_to_string()

std::string madness::RestartPlan::print_to_string ( ) const

inline

References iterate, mode, protocol_start, source, madness::to_string(), and why.

Referenced by madness::make_restart_plan().

serialize()

template<typename Archive >

void madness::RestartPlan::serialize ( Archive &  ar )

inline

serialization, so the plan can be decided on one rank and broadcast

References iterate, m, mode, protocol_start, source, stale_energy, warn, and why.

Member Data Documentation

iterate

bool madness::RestartPlan::iterate = true

false means "return what is on disk without solving anything"

Referenced by madness::SCF::get_initial_orbitals(), madness::plan_restart(), print_to_string(), serialize(), madness::Nemo::value(), and madness::MolecularEnergy::value().

mode

RestartMode madness::RestartPlan::mode = RestartMode::automatic

what was asked for

Referenced by madness::SCF::get_initial_orbitals(), madness::plan_restart(), print_to_string(), serialize(), madness::Nemo::value(), and madness::MolecularEnergy::value().

protocol_start

std::size_t madness::RestartPlan::protocol_start = 0

rung of protocol() to start at; rungs below it are already covered

Referenced by madness::SCF::get_initial_orbitals(), madness::plan_restart(), print_to_string(), serialize(), madness::Nemo::value(), and madness::MolecularEnergy::value().

source

RestartSource madness::RestartPlan::source = RestartSource::initial_guess

Referenced by madness::SCF::get_initial_orbitals(), needs_load(), madness::plan_restart(), print_to_string(), serialize(), and madness::Nemo::value().

stale_energy

double madness::RestartPlan::stale_energy = 1.e10

energy from the archive, meaningful only when iterate==false

Referenced by madness::plan_restart(), serialize(), madness::Nemo::value(), and madness::MolecularEnergy::value().

warn

bool madness::RestartPlan::warn = false

true if this decision should be logged as a WARNING rather than as info

Two cases: a file was there but could not be used (silently recomputing would hide a disk fault or a wrong prefix), and read_only handing back an energy that does not meet the requested precision.

Referenced by madness::make_restart_plan(), madness::plan_restart(), and serialize().

why

std::string madness::RestartPlan::why

one line, for the log and for the results json

Referenced by madness::make_restart_plan(), madness::plan_restart(), print_to_string(), serialize(), madness::Nemo::value(), and madness::MolecularEnergy::value().

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The documentation for this struct was generated from the following file:

• RestartPlan.h