madness::population::PopulationAnalysis Class Reference

the population analysis of the population keys, for orbitals given in real space More...

#include <population.h>

Collaboration diagram for madness::population::PopulationAnalysis:

Public Member Functions
	PopulationAnalysis (World &world, const Molecule &molecule, const CalculationParameters &param)
	the schemes and basis sets of the population keys; nothing is projected yet
nlohmann::json	analyze (const std::vector< Function< double, 3 > > &amo, const Tensor< double > &aocc, const std::vector< Function< double, 3 > > &bmo, const Tensor< double > &bocc) const
	open shell
nlohmann::json	analyze (const std::vector< Function< double, 3 > > &mo, const Tensor< double > &occ) const
bool	requested () const
	false for population none

Private Member Functions
nlohmann::json	run (const std::vector< Function< double, 3 > > &amo, const Tensor< double > &aocc, const std::vector< Function< double, 3 > > &bmo, const Tensor< double > &bocc, bool restricted) const

Private Attributes
std::string	basis_
std::string	minbasis_
	population_basis, population_minbasis
std::shared_ptr< const Molecule >	molecule_
	a copy: the results refer to this geometry
int	print_level_ = 0
std::vector< std::string >	schemes_
	the population key
World &	world_

Detailed Description

the population analysis of the population keys, for orbitals given in real space

For each scheme of the population key: reads the basis set by name (population_basis for mulliken and lowdin, population_minbasis for iao), projects it at the current FunctionDefaults, forms S and X, and prints a table per scheme on rank 0 at print_level > 0. The occupied orbitals are those with a nonzero occupation, so explicit holes count, and the total charge is the nuclear charge minus their sum. The schemes assume orthonormal orbitals; after an SCF they are so only to its screening and truncation, so they are orthonormalized first (Loewdin, orthonormalize_symmetric). A failing scheme only warns: its entry in the result holds the error. moldft (SCF::population_analysis) and nemo (Nemo::population_analysis) call it after the final rung.

Constructor & Destructor Documentation

PopulationAnalysis()

madness::population::PopulationAnalysis::PopulationAnalysis	(	World &	world,
		const Molecule &	molecule,
		const CalculationParameters &	param
	)

the schemes and basis sets of the population keys; nothing is projected yet

Member Function Documentation

analyze() [1/2]

nlohmann::json madness::population::PopulationAnalysis::analyze	(	const std::vector< Function< double, 3 > > &	amo,
		const Tensor< double > &	aocc,
		const std::vector< Function< double, 3 > > &	bmo,
		const Tensor< double > &	bocc
	)		const

open shell

analyze() [2/2]

nlohmann::json madness::population::PopulationAnalysis::analyze	(	const std::vector< Function< double, 3 > > &	mo,
		const Tensor< double > &	occ
	)		const

closed shell: both spins have the orbitals mo with the occupations occ

Returns

the results on every rank; empty when not requested()

Referenced by madness::Nemo::population_analysis(), and madness::SCF::population_analysis().

requested()

bool madness::population::PopulationAnalysis::requested

(

)

const

false for population none

References schemes_.

Referenced by madness::Nemo::population_analysis(), and run().

run()

nlohmann::json madness::population::PopulationAnalysis::run ( const std::vector< Function< double, 3 > > &  amo, const Tensor< double > &  aocc, const std::vector< Function< double, 3 > > &  bmo, const Tensor< double > &  bocc, bool  restricted  ) const

private

References a, madness::population::atomic_populations(), basis_, madness::AtomicBasisSet::basisfn_to_atom(), madness::cpu_time(), e(), madness::population::SpinPopulation::electrons, madness::WorldGopInterface::fence(), madness::get_atomic_data(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, madness::AtomicBasisSet::is_supported(), MADNESS_CHECK_THROW, madness::matrix_inner(), minbasis_, madness::mo, molecule, molecule_, mu, madness::none, madness::orthonormalize_symmetric(), madness::print(), madness::population::AtomicPopulations::print(), print_level_, madness::SCF::project_ao_basis_only(), madness::World::rank(), madness::AtomicBasisSet::read_file(), requested(), schemes_, madness::population::spin_population(), madness::AtomicData::symbol, madness::population::AtomicPopulations::to_json(), madness::transpose(), madness::wall_time(), world_, and Z.

Member Data Documentation

basis_

std::string madness::population::PopulationAnalysis::basis_

private

Referenced by run().

minbasis_

std::string madness::population::PopulationAnalysis::minbasis_

private

population_basis, population_minbasis

Referenced by run().

molecule_

std::shared_ptr<const Molecule> madness::population::PopulationAnalysis::molecule_

private

a copy: the results refer to this geometry

Referenced by run().

print_level_

int madness::population::PopulationAnalysis::print_level_ = 0

private

Referenced by run().

schemes_

std::vector<std::string> madness::population::PopulationAnalysis::schemes_

private

the population key

Referenced by requested(), and run().

world_

World& madness::population::PopulationAnalysis::world_

private

Referenced by run().

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The documentation for this class was generated from the following files:

• population.h
• population.cc