Declaration of molecule-related classes and functions. More...
#include <madness/chem/corepotential.h>#include <madness/chem/atomutil.h>#include <madness/chem/molecule.h>#include <madness/mra/kernelrange.h>#include <vector>#include <string>#include <iostream>#include <fstream>#include <sstream>#include <algorithm>#include <ctype.h>#include <cmath>#include <madness/tensor/tensor.h>#include <madness/misc/misc.h>#include <madness/misc/interpolation_1d.h>#include <madness/mra/mra.h>
Include dependency graph for potentialmanager.h:
This graph shows which files directly or indirectly include this file:
Go to the source code of this file.
Classes | |
| class | madness::CoreOrbitalDerivativeFunctor |
| Functor for evaluating the derivative of a core orbital for a given atom in a molecule. More... | |
| class | madness::CoreOrbitalFunctor |
| Functor for evaluating a core orbital of a specific atom in a molecule. More... | |
| class | madness::FermiNuclearDensityFunctor |
| Functor representing the Fermi nuclear density distribution for a given atom. More... | |
| class | madness::GaussianNuclearDensityFunctor |
| Functor for evaluating the Coulomb potential of all nuclei of a molecule; nuclei are represented by primitive spherical (l=0) Gaussians. More... | |
| class | madness::MolecularCorePotentialFunctor |
| Functor for evaluating the molecular core potential at a given point in space. More... | |
| class | madness::MolecularPotentialFunctor |
| Functor for evaluating the nuclear attraction potential of a molecule at a given point. More... | |
| class | madness::NuclearDensityFunctor |
| Default functor for evaluating nuclear density at a given point in space. More... | |
| class | madness::PotentialManager |
| Manages molecular potentials and core projections for quantum chemistry calculations. More... | |
| class | madness::SAPFunctor |
| Functor for evaluating a smoothed atomic potential, supporting open and periodic boundary conditions. More... | |
| class | madness::WignerSeitzPotentialFunctor |
| Functor for evaluating the Wigner-Seitz potential in a simulation cell. More... | |
Namespaces | |
| namespace | madness |
| Namespace for all elements and tools of MADNESS. | |
Detailed Description
Declaration of molecule-related classes and functions.
