atomic populations of occupied orbitals: Mulliken, Loewdin and intrinsic atomic orbitals (IAO) More...
#include <madness/tensor/tensor.h>#include <nlohmann/json.hpp>#include <cstddef>#include <memory>#include <string>#include <vector>
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Classes | |
| struct | madness::population::AtomicPopulations |
| one scheme's atomic charges and spin populations for a molecule More... | |
| class | madness::population::PopulationAnalysis |
| the population analysis of the population keys, for orbitals given in real space More... | |
| struct | madness::population::SpinPopulation |
| electrons per atom from one spin's occupied orbitals, with the scheme's diagnostics More... | |
Namespaces | |
| namespace | madness |
| Namespace for all elements and tools of MADNESS. | |
| namespace | madness::population |
Functions | |
| AtomicPopulations | madness::population::atomic_populations (const std::string &scheme, const std::string &basis, long nbf, const std::vector< std::string > &symbols, const std::vector< double > &Z, long nalpha, long nbeta, const SpinPopulation &alpha, const SpinPopulation &beta) |
| charges and spin populations from the populations of both spins (beta empty when nbeta is 0) | |
| SpinPopulation | madness::population::iao_population (const Tensor< double > &S, const Tensor< double > &X, const Tensor< double > &occ, const std::vector< int > &atom_of_bf, long natom) |
| populations of the intrinsic atomic orbitals (Knizia, J. Chem. Theory Comput. 9, 4834 (2013)) | |
| Tensor< double > | madness::population::matrix_power (const Tensor< double > &S, const double p, const double tol) |
| SpinPopulation | madness::population::projection_population (const std::string &scheme, const Tensor< double > &S, const Tensor< double > &X, const Tensor< double > &occ, const std::vector< int > &atom_of_bf, long natom) |
| Mulliken or Loewdin populations of the occupied space projected onto the basis. | |
| const std::vector< std::string > & | madness::population::schemes () |
| the schemes this file implements | |
| SpinPopulation | madness::population::spin_population (const std::string &scheme, const Tensor< double > &S, const Tensor< double > &X, const Tensor< double > &occ, const std::vector< int > &atom_of_bf, long natom) |
| dispatch: "mulliken" and "lowdin" to projection_population, "iao" to iao_population | |
Detailed Description
atomic populations of occupied orbitals: Mulliken, Loewdin and intrinsic atomic orbitals (IAO)
