mcpfit.cc File Reference

fitting parameters of Model Core Potential More...

#include <madness/mra/mra.h>
#include <madness/tensor/solvers.h>
#include <madness/chem/corepotential.h>
#include <iostream>
#include <iomanip>
#include <set>
#include <cstdio>

Include dependency graph for mcpfit.cc:

Classes
struct	Calculation
struct	CalculationParameters
struct	CoreFittingTarget
class	CoreOrbitalFunctor
class	CorePotentialFunctor
class	GaussianFunctor
class	MySteepestDescent
class	NcOverR
class	PotentialBasisFunctor
class	RadiusFunctor
class	RadiusSquareFunctor

Typedefs
typedef Vector< double, 3 >	coordT
typedef FunctionFactory< double, 3 >	factoryT
typedef Function< double, 3 >	functionT
typedef std::shared_ptr< FunctionFunctorInterface< double, 3 > >	functorT
typedef SeparatedConvolution< double, 3 >	operatorT
typedef std::shared_ptr< WorldDCPmapInterface< Key< 3 > > >	pmapT
typedef std::shared_ptr< operatorT>	poperatorT
typedef Tensor< double >	tensorT
typedef vector< functionT >	vecfuncT

Functions
void	END_TIMER (World &world, const char *msg)
int	main (int argc, char **argv)
double	mask1 (double x)
double	mask3 (const coordT &ruser)
void	print (const tensorT &t)
tensorT	Q3 (const tensorT &s)
	Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors. More...
static double	radius_function (double rsq)
void	START_TIMER (World &world)
static vector< double >	tensor2vec (const tensorT &t)
static tensorT	vec2tensor (const vector< double > &v)

Variables
static double	sss
static double	ttt

Detailed Description

fitting parameters of Model Core Potential

Typedef Documentation

coordT

typedef Vector<double,3> coordT

factoryT

typedef FunctionFactory<double,3> factoryT

functionT

typedef Function<double,3> functionT

functorT

typedef std::shared_ptr< FunctionFunctorInterface<double,3> > functorT

operatorT

typedef SeparatedConvolution<double,3> operatorT

pmapT

typedef std::shared_ptr< WorldDCPmapInterface< Key<3> > > pmapT

poperatorT

typedef std::shared_ptr<operatorT> poperatorT

tensorT

typedef Tensor<double> tensorT

vecfuncT

typedef vector<functionT> vecfuncT

Function Documentation

END_TIMER()

void END_TIMER	(	World &	world,
		const char *	msg
	)

References madness::cpu_time(), madness::World::rank(), madness::sss, madness::ttt, and madness::wall_time().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::CorePotential::alpha, Calculation::amo, Calculation::atn, b, Calculation::bmo, Calculation::calc_optimal_coeffs(), SafeMPI::COMM_WORLD, Calculation::compute_residuals(), Calculation::corepot, e(), madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::CorePotentialManager::get_potential(), madness::World::gop, madness::initialize(), Calculation::nbeta, MySteepestDescent::optimize(), Calculation::param, madness::print(), madness::print_stats(), madness::r2(), Calculation::spin_restricted, madness::startup(), tensor2vec(), Calculation::vamo, Calculation::vbmo, and vec2tensor().

mask1()

double mask1 ( double  x )

inline

mask3()

double mask3

(

const coordT &

ruser

)

References lo, madness::mask1(), and madness::user_to_sim().

print()

void print

(

const tensorT &

t

)

References madness::BaseTensor::dim().

Referenced by DF::DF(), DipoleVector::DipoleVector(), NuclearVector::NuclearVector(), DF::DF_load_balance(), DF::diagonalize(), dipole_generator(), doplotptk(), DF::exchange(), madness::from_json(), ground_exchange(), DF::iterate(), main(), DF::make_gaussian_potential(), molresponseExchange(), opt(), madness::XCOperator< T, NDIM >::prep_xc_args_response(), madness::QCCalculationParametersBase::print(), DF::print_molecule(), DF::print_sizes(), madness::QCCalculationParametersBase::read_internal(), DF::saveDF(), DF::solve(), DF::solve_occupied(), madness::QCCalculationParametersBase::try_setting_user_defined_value(), and Subspace::update_subspace().

Q3()

tensorT Q3

(

const tensorT &

s

)

Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors.

References madness::inner(), and Q().

radius_function()

static double radius_function ( double  rsq )

inlinestatic

Referenced by RadiusFunctor::operator()().

START_TIMER()

void START_TIMER

(

World &

world

)

References madness::cpu_time(), madness::WorldGopInterface::fence(), madness::World::gop, madness::sss, madness::ttt, and madness::wall_time().

tensor2vec()

static vector<double> tensor2vec ( const tensorT &  t )

static

References madness::BaseTensor::size(), and v.

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

vec2tensor()

static tensorT vec2tensor ( const vector< double > &  v )

static

References v.

Referenced by main(), and Calculation::update().

Variable Documentation

sss

double sss

static

ttt

double ttt

static