Solves molecular MP2 equations. More...
#include <madness/mra/mra.h>#include <madness/mra/lbdeux.h>#include "madness/mra/QCCalculationParametersBase.h"#include <madness/chem/SCF.h>#include <madness/mra/nonlinsol.h>#include <madness/chem/projector.h>#include <madness/chem/correlationfactor.h>#include <madness/chem/electronic_correlation_factor.h>#include <madness/chem/MolecularOrbitals.h>#include <madness/chem/nemo.h>#include <madness/world/text_fstream_archive.h>#include <iostream>
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Classes | |
| class | madness::ElectronPair |
| enhanced POD for the pair functions More... | |
| class | madness::HartreeFock< T, NDIM > |
| struct | madness::LBCost |
| class | madness::MP2 |
| a class for computing the first order wave function and MP2 pair energies More... | |
| struct | madness::MP2::Pairs< T > |
| POD holding all electron pairs with easy access. More... | |
| struct | madness::MP2::Parameters |
| POD for MP2 keywords. More... | |
Namespaces | |
| madness | |
| File holds all helper structures necessary for the CC_Operator and CC2 class. | |
Detailed Description
Solves molecular MP2 equations.
