correlationfactor.h File Reference

#include <madness/mra/mra.h>
#include <madness/chem/molecule.h>
#include <madness/chem/potentialmanager.h>
#include <madness/chem/atomutil.h>

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Classes
class	madness::AdhocNuclearCorrelationFactor
	this ncf has no information about itself, only U2 and U1 assigned More...
class	madness::GaussSlater
	A nuclear correlation factor class. More...
class	madness::GradientalGaussSlater
	A nuclear correlation factor class. More...
class	madness::LinearSlater
	A nuclear correlation factor class. More...
class	madness::NuclearCorrelationFactor
	ABC for the nuclear correlation factors. More...
class	madness::poly4erfc
class	madness::Polynomial< N >
	A nuclear correlation factor class. More...
class	madness::PseudoNuclearCorrelationFactor
class	madness::NuclearCorrelationFactor::R_functor
class	madness::NuclearCorrelationFactor::RX_functor
	compute the derivative of R wrt the displacement of atom A, coord axis More...
class	madness::Slater
	A nuclear correlation factor class. More...
class	madness::NuclearCorrelationFactor::square_times_V_derivative_functor
class	madness::NuclearCorrelationFactor::square_times_V_functor
class	madness::NuclearCorrelationFactor::U1_atomic_functor
	U1 functor for a specific atom. More...
class	madness::NuclearCorrelationFactor::U1_dot_U1_functor
	functor for a local U1 dot U1 potential More...
class	madness::NuclearCorrelationFactor::U1_functor
	functor for the local part of the U1 potential – NOTE THE SIGN More...
class	madness::NuclearCorrelationFactor::U1X_functor
	compute the derivative of U1 wrt the displacement of atom A, coord axis More...
class	madness::NuclearCorrelationFactor::U2_atomic_functor
	U2 functor for a specific atom. More...
class	madness::NuclearCorrelationFactor::U2_functor
class	madness::NuclearCorrelationFactor::U2X_functor
	compute the derivative of U2 wrt the displacement of atom A More...
class	madness::NuclearCorrelationFactor::U3_atomic_functor
	U3 functor for a specific atom. More...
class	madness::NuclearCorrelationFactor::U3_functor
class	madness::NuclearCorrelationFactor::U3X_functor
	compute the derivative of U3 wrt the displacement of atom A, coord axis More...

Namespaces
	madness
	File holds all helper structures necessary for the CC_Operator and CC2 class.

Functions
std::shared_ptr< NuclearCorrelationFactor >	madness::create_nuclear_correlation_factor (World &world, const Molecule &molecule, const std::shared_ptr< PotentialManager > pm, const std::pair< std::string, double > &ncf)
std::shared_ptr< NuclearCorrelationFactor >	madness::create_nuclear_correlation_factor (World &world, const Molecule &molecule, const std::shared_ptr< PotentialManager > potentialmanager, const std::string inputline)
	create and return a new nuclear correlation factor More...