#include <madness/mra/mra.h>#include <chem/molecule.h>#include <chem/molecularbasis.h>#include <chem/corepotential.h>#include <chem/xcfunctional.h>#include <chem/potentialmanager.h>#include <chem/gth_pseudopotential.h>#include <madness/tensor/solvers.h>#include <madness/tensor/distributed_matrix.h>
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Classes | |
| class | madness::MolecularGuessDensityFunctor |
| class | madness::AtomicBasisFunctor |
| class | madness::MolecularDerivativeFunctor |
| class | madness::CorePotentialDerivativeFunctor |
| class | madness::DipoleFunctor |
| A MADNESS functor to compute either x, y, or z. More... | |
| class | madness::MomentFunctor |
| A MADNESS functor to compute the cartesian moment x^i * y^j * z^k (i, j, k integer and >= 0) More... | |
| class | madness::VextCosFunctor< T > |
| A generic functor to compute external potential for TDDFT. More... | |
| struct | madness::lbcost< T, NDIM > |
| struct | madness::CalculationParameters |
| class | madness::SCF |
| class | madness::MolecularEnergy |
Namespaces | |
| madness | |
| Holds machinery to set up Functions/FuncImpls using various Factories and Interfaces. | |
Typedefs | |
| typedef std::shared_ptr < WorldDCPmapInterface< Key< 3 > > > | madness::pmapT |
| typedef std::pair< vecfuncT, vecfuncT > | madness::pairvecfuncT |
| typedef std::vector< pairvecfuncT > | madness::subspaceT |
| typedef DistributedMatrix< double > | madness::distmatT |
| typedef SeparatedConvolution < double, 3 > | madness::operatorT |
| typedef std::shared_ptr < operatorT > | madness::poperatorT |
| typedef Function< std::complex < double >, 3 > | madness::complex_functionT |
| typedef std::vector < complex_functionT > | madness::cvecfuncT |
| typedef Convolution1D < double_complex > | madness::complex_operatorT |
Functions | |
| DistributedMatrix< double > | madness::distributed_localize_PM (World &world, const vecfuncT &mo, const vecfuncT &ao, const std::vector< int > &set, const std::vector< int > &at_to_bf, const std::vector< int > &at_nbf, const double thresh=1e-9, const double thetamax=0.5, const bool randomize=true, const bool doprint=false) |
| double | madness::mask1 (double x) |
