17 #ifndef ERKALE_ATOMGUESS
18 #define ERKALE_ATOMGUESS
41 arma::mat atomic_guess(
const BasisSet & basis,
Settings set,
bool dropshells=
true,
bool sphave=
true);
55 void atomic_guess(
const BasisSet & basis,
size_t inuc,
const std::string & method, std::vector<size_t> & shellidx,
BasisSet & atbas, arma::vec & atE, arma::mat & atP,
bool dropshells,
bool sphave,
int Q);
58 std::vector< std::vector<size_t> > identical_nuclei(
const BasisSet & basis);
72 std::vector<el_conf_t> get_occ_order(
int nmax);
int n
Primary quantum number.
Definition: guess.h:63
int l
Angular quantum number.
Definition: guess.h:65
int mult
Spin multiplicity 2S+1.
Definition: guess.h:77
Settings used for a calculations.
Definition: settings.h:74
int dJ
Total angular momentum * 2.
Definition: guess.h:81
Basis set.
Definition: basis.h:187
int L
Angular momentum.
Definition: guess.h:79
Electronic configuration.
Definition: guess.h:61
Ground state configuration.
Definition: guess.h:75