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OpenCAP
Electronic structure of metastable states
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This is the complete list of members for AOCAP, including all inherited members.
| angular_points | AOCAP | |
| AOCAP(std::vector< Atom > geometry, std::map< std::string, std::string > params) | AOCAP | |
| AOCAP(std::vector< Atom > geometry, std::map< std::string, std::string > params, const std::function< std::vector< double >(std::vector< double > &, std::vector< double > &, std::vector< double > &, std::vector< double > &)> &cap_func) | AOCAP | |
| AOCAP() | AOCAP | inline |
| atoms | AOCAP | |
| cap_func | AOCAP | |
| cap_type | AOCAP | |
| cap_x | AOCAP | |
| cap_y | AOCAP | |
| cap_z | AOCAP | |
| compute_ao_cap_mat(Eigen::MatrixXd &cap_mat, BasisSet &bs) | AOCAP | |
| compute_cap_on_grid(Eigen::MatrixXd &cap_mat, BasisSet bs, double *x, double *y, double *z, double *grid_w, int num_points) | AOCAP | |
| do_numerical | AOCAP | |
| num_atoms | AOCAP | |
| r_cut | AOCAP | |
| radial_precision | AOCAP | |
| thresh | AOCAP |
1.8.15