#include <madness/chem/MolecularOrbitals.h>#include <madness/chem/molecularbasis.h>#include <madness/chem/molecule.h>#include <madness/tensor/distributed_matrix.h>
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Namespaces | |
| namespace | madness |
| Namespace for all elements and tools of MADNESS. | |
Functions | |
| DistributedMatrix< double > | madness::distributed_localize_new (World &world, const Tensor< double > &C, 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) |
| Distributed optimization for the "new" localization method. | |
| DistributedMatrix< double > | madness::distributed_localize_PM (World &world, const std::vector< Function< double, 3 > > &mo, const std::vector< Function< double, 3 > > &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) |
