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OpenCAP
Electronic structure of metastable states
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This is the complete list of members for CAP, including all inherited members.
| add_tdm(Eigen::MatrixXd tdm, size_t row_idx, size_t col_idx, std::string ordering, std::string basis_file="") | CAP | |
| add_tdms(Eigen::MatrixXd &alpha_density, Eigen::MatrixXd &beta_density, size_t row_idx, size_t col_idx, std::string ordering, std::string basis_file="") | CAP | |
| alpha_dms | CAP | |
| AO_CAP_MAT | CAP | |
| beta_dms | CAP | |
| CAP(System &my_sys, std::map< std::string, std::string > params) | CAP | |
| CAP(System my_sys, py::dict dict, size_t num_states, const std::function< std::vector< double >(std::vector< double > &, std::vector< double > &, std::vector< double > &, std::vector< double > &)> &cap_func={}) | CAP | |
| cap_integrator | CAP | |
| CAP_MAT | CAP | |
| compute_ao_cap(py::dict dict, const std::function< std::vector< double >(std::vector< double > &, std::vector< double > &, std::vector< double > &, std::vector< double > &)> &cap_func={}) | CAP | |
| compute_cap_on_grid(py::array_t< double > &x, py::array_t< double > &y, py::array_t< double > &z, py::array_t< double > &grid_w) | CAP | |
| compute_projected_cap() | CAP | |
| get_ao_cap(std::string ordering="molden", std::string basis_file="") | CAP | |
| get_density(size_t row_idx, size_t col_idx, bool beta=false) | CAP | |
| get_H() | CAP | |
| get_projected_cap() | CAP | |
| integrate_cap() | CAP | |
| nstates | CAP | |
| OVERLAP_MAT | CAP | |
| parameters | CAP | |
| python | CAP | |
| read_electronic_structure_data(py::dict dict) | CAP | |
| renormalize() | CAP | |
| renormalize_cap(Eigen::MatrixXd smat, std::string ordering, std::string basis_file="") | CAP | |
| rotation_matrix | CAP | |
| run() | CAP | |
| system | CAP | |
| verify_data() | CAP | |
| verify_method(std::map< std::string, std::string > params) | CAP | |
| ZERO_ORDER_H | CAP |
1.8.15