Calculation Struct Reference

Collaboration diagram for Calculation:

Public Member Functions
	Calculation (World &world)
tensorT	calc_deriv (World &world, CorePotential &cp, double r)
CorePotential	calc_optimal_coeffs (World &world, CorePotential &cp)
double	compute_residuals (World &world, CorePotential &cp, vecfuncT &mo, vecfuncT &vmo)
void	load_mos (World &world, std::string atom)
vecfuncT	make_reference (World &world, vecfuncT &mo, tensorT &occ)
vecfuncT	make_Upsi (World &world, CorePotential &cp, vecfuncT &mo)
void	plot_p (const char *filename, const vecfuncT &f)
void	plot_z (const char *filename, const functionT &f)
void	print_info ()
functionT	project_potential_basis (World &world, CorePotential &cp, int i)
void	set_protocol (World &world, double thresh)
CorePotential	update (World &world, CorePotential &cp, tensorT &deriv, double &r)

Public Attributes
tensorT	aeps
vecfuncT	amo
tensorT	aocc
vector< int >	aset
unsigned int	atn
	atomic number of target atom
tensorT	beps
vecfuncT	bmo
tensorT	bocc
vector< int >	bset
CorePotentialManager	corepot
poperatorT	coulop
functionT	mask
unsigned int	nalpha
unsigned int	nbeta
	number of valence orbitals alpha/beta
unsigned int	ncore
	number of core orbitals
CalculationParameters	param
bool	spin_restricted
vecfuncT	vamo
vecfuncT	vbmo
double	vtol
	multiplication tolerance

Constructor & Destructor Documentation

Calculation()

Calculation::Calculation ( World &  world )

inline

References amo, aocc, atn, bmo, bocc, madness::WorldGopInterface::broadcast_serializable(), corepot, madness::World::gop, madness::CorePotentialManager::is_defined(), madness::CalculationParameters::L(), load_mos(), MADNESS_ASSERT, make_reference(), madness::CorePotentialManager::n_core_orb(), nbeta, ncore, madness::nonlinear_vector_solver(), madness::norm2(), param, print(), print_info(), madness::World::rank(), madness::CorePotentialManager::read_file(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), set_protocol(), spin_restricted, madness::symbol_to_atomic_number(), vamo, and vbmo.

Member Function Documentation

calc_deriv()

tensorT Calculation::calc_deriv ( World &  world, CorePotential &  cp, double  r  )

inline

References a, madness::CorePotential::alpha, amo, bmo, calc_optimal_coeffs(), compute_residuals(), nbeta, madness::nonlinear_vector_solver(), param, spin_restricted, vamo, and vbmo.

Referenced by CoreFittingTarget::gradient().

calc_optimal_coeffs()

CorePotential Calculation::calc_optimal_coeffs ( World &  world, CorePotential &  cp  )

inline

References madness::CorePotential::A, madness::CorePotential::alpha, amo, b, bmo, madness::WorldGopInterface::broadcast_serializable(), c, madness::WorldGopInterface::fence(), madness::gelss(), madness::World::gop, madness::inner(), madness::CorePotential::l, madness::matrix_inner(), madness::mul_sparse(), madness::CorePotential::n, nalpha, nbeta, madness::nonlinear_vector_solver(), print(), project_potential_basis(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), spin_restricted, tensor2vec(), madness::truncate(), vamo, vbmo, and vtol.

Referenced by calc_deriv(), main(), and CoreFittingTarget::value().

compute_residuals()

double Calculation::compute_residuals ( World &  world, CorePotential &  cp, vecfuncT &  mo, vecfuncT &  vmo  )

inline

References madness::WorldGopInterface::fence(), madness::World::gop, make_Upsi(), madness::mul_sparse(), madness::nonlinear_vector_solver(), madness::norm2(), param, plot_z(), print(), madness::sub(), madness::truncate(), and vtol.

Referenced by calc_deriv(), main(), update(), and CoreFittingTarget::value().

load_mos()

void Calculation::load_mos ( World &  world, std::string  atom  )

inline

References aeps, amo, aocc, aset, beps, bmo, bocc, bset, e(), madness::error(), madness::WorldGopInterface::fence(), madness::filename, madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, k, madness::matrix_inner(), nalpha, nbeta, ncore, madness::nonlinear_vector_solver(), madness::normalize(), print(), madness::project(), Q3(), madness::reconstruct(), spin_restricted, thresh, madness::transform(), madness::truncate(), u(), and vtol.

Referenced by Calculation().

make_reference()

vecfuncT Calculation::make_reference ( World &  world, vecfuncT &  mo, tensorT &  occ  )

inline

References amo, aocc, madness::apply(), atn, bmo, bocc, c, madness::compress(), corepot, coul(), coulop, END_TIMER, madness::WorldGopInterface::fence(), madness::gaxpy(), madness::CorePotentialManager::get_core_bc(), madness::CorePotentialManager::get_core_l(), madness::World::gop, madness::inner(), m, madness::mul_sparse(), ncore, madness::nonlinear_vector_solver(), madness::norm_tree(), param, print(), madness::reconstruct(), madness::smoothing_parameter(), spin_restricted, madness::square(), START_TIMER, madness::Function< T, NDIM >::thresh(), madness::truncate(), and vtol.

Referenced by Calculation().

make_Upsi()

vecfuncT Calculation::make_Upsi ( World &  world, CorePotential &  cp, vecfuncT &  mo  )

inline

References END_TIMER, madness::WorldGopInterface::fence(), madness::World::gop, madness::mul_sparse(), madness::nonlinear_vector_solver(), START_TIMER, madness::Function< T, NDIM >::thresh(), madness::truncate(), and vtol.

Referenced by compute_residuals().

plot_p()

void Calculation::plot_p ( const char *  filename, const vecfuncT &  f  )

inline

References madness::f, f1, f2, madness::WorldGopInterface::fence(), madness::filename, madness::World::gop, h(), lo, madness::nonlinear_vector_solver(), madness::plot_line_print_value(), madness::World::rank(), madness::reconstruct(), sum, and v.

plot_z()

void Calculation::plot_z ( const char *  filename, const functionT &  f  )

inline

References madness::f, madness::filename, lo, and madness::plot_line().

Referenced by compute_residuals().

print_info()

void Calculation::print_info ( )

inline

References aeps, aocc, atn, beps, bocc, nalpha, nbeta, ncore, print(), and spin_restricted.

Referenced by Calculation().

project_potential_basis()

functionT Calculation::project_potential_basis ( World &  world, CorePotential &  cp, int  i  )

inline

References madness::CorePotential::alpha, e(), madness::CorePotential::n, madness::nonlinear_vector_solver(), norm(), print(), and madness::CorePotential::rcut.

Referenced by calc_optimal_coeffs().

set_protocol()

void Calculation::set_protocol ( World &  world, double  thresh  )

inline

References madness::CoulombOperatorPtr(), coulop, madness::CalculationParameters::dconv(), e(), madness::f, madness::FunctionDefaults< NDIM >::get_thresh(), k, madness::CalculationParameters::lo(), mask, mask3(), param, print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_apply_randomize(), madness::FunctionDefaults< NDIM >::set_autorefine(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_project_randomize(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), thresh, and vtol.

Referenced by Calculation().

update()

CorePotential Calculation::update ( World &  world, CorePotential &  cp, tensorT &  deriv, double &  r  )

inline

References madness::CorePotential::alpha, amo, bmo, compute_residuals(), madness::CalculationParameters::dconv(), nbeta, madness::nonlinear_vector_solver(), madness::Tensor< T >::normf(), param, spin_restricted, tensor2vec(), vamo, vbmo, and vec2tensor().

Member Data Documentation

aeps

tensorT Calculation::aeps

Referenced by load_mos(), and print_info().

amo

vecfuncT Calculation::amo

Referenced by Calculation(), calc_deriv(), calc_optimal_coeffs(), load_mos(), main(), make_reference(), update(), and CoreFittingTarget::value().

aocc

tensorT Calculation::aocc

Referenced by Calculation(), load_mos(), make_reference(), and print_info().

aset

vector<int> Calculation::aset

Referenced by load_mos().

atn

unsigned int Calculation::atn

atomic number of target atom

Referenced by Calculation(), main(), make_reference(), and print_info().

beps

tensorT Calculation::beps

Referenced by load_mos(), and print_info().

bmo

vecfuncT Calculation::bmo

Referenced by Calculation(), calc_deriv(), calc_optimal_coeffs(), load_mos(), main(), make_reference(), update(), and CoreFittingTarget::value().

bocc

tensorT Calculation::bocc

Referenced by Calculation(), load_mos(), make_reference(), and print_info().

bset

vector<int> Calculation::bset

Referenced by load_mos().

corepot

CorePotentialManager Calculation::corepot

Referenced by Calculation(), main(), and make_reference().

coulop

poperatorT Calculation::coulop

Referenced by make_reference(), and set_protocol().

mask

functionT Calculation::mask

Referenced by set_protocol().

nalpha

unsigned int Calculation::nalpha

Referenced by calc_optimal_coeffs(), load_mos(), and print_info().

nbeta

unsigned int Calculation::nbeta

number of valence orbitals alpha/beta

Referenced by Calculation(), calc_deriv(), calc_optimal_coeffs(), load_mos(), main(), print_info(), update(), and CoreFittingTarget::value().

ncore

unsigned int Calculation::ncore

number of core orbitals

Referenced by Calculation(), load_mos(), make_reference(), and print_info().

param

CalculationParameters Calculation::param

Referenced by Calculation(), calc_deriv(), compute_residuals(), main(), make_reference(), set_protocol(), and update().

spin_restricted

bool Calculation::spin_restricted

Referenced by Calculation(), calc_deriv(), calc_optimal_coeffs(), load_mos(), main(), make_reference(), print_info(), update(), and CoreFittingTarget::value().

vamo

vecfuncT Calculation::vamo

Referenced by Calculation(), calc_deriv(), calc_optimal_coeffs(), main(), update(), and CoreFittingTarget::value().

vbmo

vecfuncT Calculation::vbmo

Referenced by Calculation(), calc_deriv(), calc_optimal_coeffs(), main(), update(), and CoreFittingTarget::value().

vtol

double Calculation::vtol

multiplication tolerance

Referenced by calc_optimal_coeffs(), compute_residuals(), load_mos(), make_reference(), make_Upsi(), and set_protocol().

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

• mcpfit.cc