29 Storage parse_fchk(
const std::string & name);
35 arma::mat form_density(
const Storage & stor,
const std::string & kw);
38 arma::mat form_density(
const Storage & stor,
bool spin=
false,
bool scf=
false);
41 arma::mat form_orbital_C(
const Storage & stor,
const std::string & name);
44 arma::vec form_orbital_E(
const Storage & stor,
const std::string & name);
51 std::vector<size_t> eg_indarr(
const std::vector<int> & shtype,
size_t Nbf);
54 std::vector<size_t> eg_indarr(
const Storage & stor);
57 std::vector<size_t> ge_indarr(
const std::vector<int> & shtype,
size_t Nbf);
60 std::vector<size_t> ge_indarr(
const Storage & stor);
Class for storing input data.
Definition: storage.h:66
Basis set.
Definition: basis.h:187