atomic populations of occupied orbitals: Mulliken, Loewdin and IAO (see population.h) More...
#include <madness/chem/population.h>#include <madness/chem/CalculationParameters.h>#include <madness/chem/SCF.h>#include <madness/chem/atomutil.h>#include <madness/chem/molecularbasis.h>#include <madness/chem/molecule.h>#include <madness/mra/vmra.h>#include <madness/tensor/tensor_lapack.h>#include <algorithm>#include <cmath>#include <cstdio>#include <utility>
Include dependency graph for population.cc:
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 IAO (see population.h)
