29 #ifndef _chemistry_qc_scf_cadf_approx_pairs_h
30 #define _chemistry_qc_scf_cadf_approx_pairs_h
41 std::string filename_;
46 std::vector<std::pair<int, int>> pairs_;
51 std::unordered_map<int, int> shell_map_gbs_;
52 std::unordered_map<int, int> shell_map_dfbs_;
53 std::unordered_map<int, int> shell_map_exbs_;
54 std::vector<std::array<int,4>> pairs_tmp_;
58 bool initialized_ =
false;
60 void compute_pairs_ex();
62 void write_atoms_section(std::ostream &out);
63 void write_gto_section(std::ostream &out);
64 void write_mo_section(std::ostream &out);
66 bool normalize_pairs_ =
true;
76 void write_mo(std::ostream& out,
const Eigen::VectorXd& coefs,
int orb_type,
const std::string& name);