OpenCAP
Electronic structure of metastable states
CAP Member List

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_dmsCAP
AO_CAP_MATCAP
beta_dmsCAP
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_integratorCAP
CAP_MATCAP
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
nstatesCAP
OVERLAP_MATCAP
parametersCAP
pythonCAP
read_electronic_structure_data(py::dict dict)CAP
renormalize()CAP
renormalize_cap(Eigen::MatrixXd smat, std::string ordering, std::string basis_file="")CAP
rotation_matrixCAP
run()CAP
systemCAP
verify_data()CAP
verify_method(std::map< std::string, std::string > params)CAP
ZERO_ORDER_HCAP