MADNESS 0.10.1
Classes | Namespaces | Functions
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

namespace  madness
 Namespace for all elements and tools of MADNESS.
 

Functions

std::shared_ptr< NuclearCorrelationFactormadness::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< NuclearCorrelationFactormadness::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