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 More...
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 More...
unsigned int	ncore
	number of core orbitals More...
CalculationParameters	param
bool	spin_restricted
vecfuncT	vamo
vecfuncT	vbmo
double	vtol
	multiplication tolerance More...

Constructor & Destructor Documentation

Calculation()

Calculation::Calculation ( World &  world )

inline

References madness::WorldGopInterface::broadcast_serializable(), madness::World::gop, madness::CorePotentialManager::is_defined(), InputParameters::L, MADNESS_ASSERT, madness::CorePotentialManager::n_core_orb(), madness::norm2(), param, madness::print(), print_info(), madness::World::rank(), madness::CorePotentialManager::read_file(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::symbol_to_atomic_number(), and InputParameters::thresh.

Member Function Documentation

calc_deriv()

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

inline

References a, madness::CorePotential::alpha, and param.

Referenced by CoreFittingTarget::gradient().

calc_optimal_coeffs()

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

inline

References A(), madness::CorePotential::A, madness::CorePotential::alpha, b, 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, madness::print(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), tensor2vec(), madness::Function< T, NDIM >::truncate(), and madness::truncate().

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

compute_residuals()

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

inline

References madness::BaseTensor::dim(), madness::WorldGopInterface::fence(), madness::World::gop, madness::mul_sparse(), madness::norm2(), param, madness::print(), madness::sub(), and madness::truncate().

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

load_mos()

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

inline

References 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(), madness::normalize(), madness::print(), madness::project(), madness::Q3(), madness::reconstruct(), thresh, madness::transform(), madness::truncate(), and u().

make_reference()

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

inline

References madness::apply(), c, madness::Function< T, NDIM >::clear(), madness::Function< T, NDIM >::compress(), madness::compress(), coul(), madness::END_TIMER(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::Function< T, NDIM >::gaxpy(), madness::CorePotentialManager::get_core_bc(), madness::CorePotentialManager::get_core_l(), madness::World::gop, madness::inner(), m, madness::mul_sparse(), madness::norm_tree(), param, madness::print(), madness::Function< T, NDIM >::reconstruct(), madness::reconstruct(), madness::smoothing_parameter(), madness::square(), madness::START_TIMER(), madness::Function< T, NDIM >::truncate(), and madness::truncate().

make_Upsi()

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

inline

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

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::plot_line_print_value(), madness::World::rank(), madness::reconstruct(), madness::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().

print_info()

void Calculation::print_info ( )

inline

References madness::print().

project_potential_basis()

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

inline

References madness::CorePotential::alpha, e(), madness::CorePotential::n, madness::detail::norm(), madness::Function< T, NDIM >::norm2(), madness::print(), madness::CorePotential::rcut, and madness::Function< T, NDIM >::truncate().

set_protocol()

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

inline

References madness::CoulombOperatorPtr(), e(), madness::f, madness::FunctionDefaults< NDIM >::get_thresh(), k, mask, madness::mask3(), max, param, madness::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(), and thresh.

update()

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

inline

References madness::CorePotential::alpha, madness::Tensor< T >::normf(), param, tensor2vec(), and vec2tensor().

Member Data Documentation

aeps

tensorT Calculation::aeps

amo

vecfuncT Calculation::amo

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

aocc

tensorT Calculation::aocc

aset

vector<int> Calculation::aset

atn

unsigned int Calculation::atn

atomic number of target atom

Referenced by main().

beps

tensorT Calculation::beps

bmo

vecfuncT Calculation::bmo

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

bocc

tensorT Calculation::bocc

bset

vector<int> Calculation::bset

corepot

CorePotentialManager Calculation::corepot

Referenced by main().

coulop

poperatorT Calculation::coulop

mask

functionT Calculation::mask

nalpha

unsigned int Calculation::nalpha

nbeta

unsigned int Calculation::nbeta

number of valence orbitals alpha/beta

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

ncore

unsigned int Calculation::ncore

number of core orbitals

param

CalculationParameters Calculation::param

Referenced by main().

spin_restricted

bool Calculation::spin_restricted

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

vamo

vecfuncT Calculation::vamo

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

vbmo

vecfuncT Calculation::vbmo

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

vtol

double Calculation::vtol

multiplication tolerance

---

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

• mcpfit.cc