madness::InitParameters Struct Reference

#include <InitParameters.h>

Collaboration diagram for madness::InitParameters:

Public Member Functions
	InitParameters ()
void	print_params () const
void	read (World &world, const std::string &raw_filename, const double &myc, bool restart, bool Krestricted)
void	readnw (World &world, const std::string &filename, const double &myc, bool Krestricted)

Public Attributes
bool	closed_shell
double	conv_thresh
	Convergence threshold for MOs.
Tensor< double >	energies
	Energies of input orbitals.
std::string	inFile
	Name of input archive to read in.
double	Init_total_energy
	Total energy of the nonrelativistic ground state.
double	L
	Box size of input - Dirac Fock calcluation is in same box.
Molecule	molecule
	The molecule used in input calculation.
unsigned int	num_occupied
	Number of orbitals.
Tensor< double >	occ
	Occupancy of input orbitals.
std::vector< Fcwf >	orbitals
	The occupied orbitals.
int	order
	Order of polynomial used in input.
bool	spinrestricted
	Indicates if input calc. was spin-restricted.

Constructor & Destructor Documentation

InitParameters()

madness::InitParameters::InitParameters ( )

inline

Member Function Documentation

print_params()

void madness::InitParameters::print_params ( ) const

inline

References energies, inFile, Init_total_energy, L, num_occupied, order, madness::print(), and spinrestricted.

Referenced by DF::DF().

read()

void madness::InitParameters::read ( World &  world, const std::string &  raw_filename, const double &  myc, bool  restart, bool  Krestricted  )

inline

References madness::archive::BaseParallelArchive< Archive >::broadcast(), madness::clean_archive_filename(), closed_shell, conv_thresh, madness::RestartMetadata::converged_for_thresh, madness::copy(), madness::RestartMetadata::current_energy, energies, madness::filename, madness::function_real2complex(), inFile, Init_total_energy, madness::RestartMetadata::k, L, madness::RestartMetadata::L, madness::archive::BaseParallelArchive< Archive >::local_archive(), MADNESS_CHECK, MADNESS_EXCEPTION, molecule, madness::RestartMetadata::molecule, myxfunc(), myyfunc(), madness::nemo, Fcwf::normalize(), num_occupied, occ, orbitals, order, madness::print(), madness::World::rank(), madness::RestartMetadata::read(), madness::read_df_restart_version(), madness::RestartMetadata::representation, madness::require_supported_df_restart(), Fcwf::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::RestartMetadata::spin_restricted, spinrestricted, madness::to_string(), and madness::znemo.

Referenced by DF::DF(), and TEST().

readnw()

void madness::InitParameters::readnw ( World &  world, const std::string &  filename, const double &  myc, bool  Krestricted  )

inline

References madness::Molecule::add_atom(), slymer::Properties::Basis, closed_shell, energies, slymer::Properties::Energies, madness::filename, madness::function_real2complex(), madness::FunctionFactory< T, NDIM >::functor(), Init_total_energy, L, MADNESS_ASSERT, MADNESS_CHECK, molecule, slymer::Properties::MOs, madness::norm2(), Fcwf::normalize(), madness::normalize(), num_occupied, madness::nwchem, slymer::Properties::Occupancies, orbitals, order, madness::print(), q(), madness::World::rank(), Fcwf::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::symbol_to_atomic_number(), and madness::transform().

Referenced by DF::DF().

Member Data Documentation

closed_shell

bool madness::InitParameters::closed_shell

Referenced by DF::DF(), read(), and readnw().

conv_thresh

double madness::InitParameters::conv_thresh

Convergence threshold for MOs.

Referenced by read().

energies

Tensor<double> madness::InitParameters::energies

Energies of input orbitals.

Referenced by DF::DF(), print_params(), read(), and readnw().

inFile

std::string madness::InitParameters::inFile

Name of input archive to read in.

Referenced by print_params(), and read().

Init_total_energy

double madness::InitParameters::Init_total_energy

Total energy of the nonrelativistic ground state.

Referenced by DF::DF(), print_params(), read(), and readnw().

L

double madness::InitParameters::L

Box size of input - Dirac Fock calcluation is in same box.

Referenced by print_params(), read(), readnw(), and DF::saveDF().

molecule

Molecule madness::InitParameters::molecule

The molecule used in input calculation.

Referenced by DF::make_fermi_potential(), DF::make_gaussian_potential(), DF::make_gaussian_potential(), DF::make_point_potential(), DF::make_point_potential(), DF::print_molecule(), read(), readnw(), and DF::saveDF().

num_occupied

unsigned int madness::InitParameters::num_occupied

Number of orbitals.

Referenced by DF::DF(), DF::DF_load_balance(), DF::diagonalize(), DF::exchange(), DF::iterate(), DF::make_component_lineplots(), DF::make_component_logplots(), DF::make_density_lineplots(), print_params(), DF::print_sizes(), read(), readnw(), DF::saveDF(), and DF::solve_occupied().

occ

Tensor<double> madness::InitParameters::occ

Occupancy of input orbitals.

Referenced by read().

orbitals

std::vector<Fcwf> madness::InitParameters::orbitals

The occupied orbitals.

Referenced by DF::DF(), read(), and readnw().

order

int madness::InitParameters::order

Order of polynomial used in input.

Referenced by DF::DF(), print_params(), read(), readnw(), and DF::saveDF().

spinrestricted

bool madness::InitParameters::spinrestricted

Indicates if input calc. was spin-restricted.

Referenced by print_params(), and read().

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

• InitParameters.h