madness::scf_data Class Reference

#include <SCF.h>

Public Member Functions
	scf_data ()
void	add_data (std::map< std::string, double > values)
void	add_gradient (const Tensor< double > &grad)
void	print_data ()
void	to_json (json &j) const

Private Attributes
std::map< std::string, std::vector< double > >	e_data
json	gradient
json	hessian
int	iter

Constructor & Destructor Documentation

scf_data()

madness::scf_data::scf_data

(

)

References e_data.

Member Function Documentation

add_data()

void madness::scf_data::add_data

(

std::map< std::string, double >

values

)

References e_data, iter, and v.

Referenced by madness::SCF::solve().

add_gradient()

void madness::scf_data::add_gradient

(

const Tensor< double > &

grad

)

References madness::grad(), gradient, and madness::nonlinear_vector_solver().

Referenced by main().

print_data()

void madness::scf_data::print_data

(

)

References e_data, and madness::print().

to_json()

void madness::scf_data::to_json

(

json &

j

)

const

References e(), e_data, iter, and madness::print().

Referenced by madness::MolecularEnergy::output_calc_info_schema(), and madness::SCF::output_calc_info_schema().

Member Data Documentation

e_data

std::map<std::string, std::vector<double> > madness::scf_data::e_data

private

Referenced by scf_data(), add_data(), print_data(), and to_json().

gradient

json madness::scf_data::gradient

private

Referenced by add_gradient().

hessian

json madness::scf_data::hessian

private

iter

int madness::scf_data::iter

private

Referenced by add_data(), and to_json().

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

• SCF.h
• SCF.cc