21 #ifndef ERKALE_OBARASAIKA
22 #define ERKALE_OBARASAIKA
29 arma::mat overlap_int_os(
double xa,
double ya,
double za,
double zetaa,
const std::vector<shellf_t> & carta,
double xb,
double yb,
double zb,
double zetab,
const std::vector<shellf_t> & cartb);
31 double overlap_int_os(
double xa,
double ya,
double za,
double zetaa,
int la,
int ma,
int na,
double xb,
double yb,
double zb,
double zetab,
int lb,
int mb,
int nb);
33 double overlap_int_1d(
double xa,
double xb,
double zetaa,
double zetab,
int la,
int lb);
35 arma::mat overlap_ints_1d(
double xa,
double xb,
double zetaa,
double zetab,
int la,
int lb);
38 std::vector<arma::mat> overlap_int_pulay_os(
double xa,
double ya,
double za,
double zetaa,
const std::vector<shellf_t> & carta,
double xb,
double yb,
double zb,
double zetab,
const std::vector<shellf_t> & cartb);
41 arma::cube three_overlap_int_os(
double xa,
double ya,
double za,
double xc,
double yc,
double zc,
double xb,
double yb,
double zb,
double zetaa,
double zetac,
double zetab,
const std::vector<shellf_t> & carta,
const std::vector<shellf_t> & cartc,
const std::vector<shellf_t> & cartb);
44 arma::mat kinetic_int_os(
double xa,
double ya,
double za,
double zetaa,
const std::vector<shellf_t> & carta,
double xb,
double yb,
double zb,
double zetab,
const std::vector<shellf_t> & cartb);
46 double kinetic_int_os(
double xa,
double ya,
double za,
double zetaa,
int la,
int ma,
int na,
double xb,
double yb,
double zb,
double zetab,
int lb,
int mb,
int nb);
48 double kinetic_int_1d(
double xa,
double xb,
double zetaa,
double zetab,
int la,
int lb);
51 std::vector<arma::mat> kinetic_int_pulay_os(
double xa,
double ya,
double za,
double zetaa,
const std::vector<shellf_t> & carta,
double xb,
double yb,
double zb,
double zetab,
const std::vector<shellf_t> & cartb);
55 double derivative_int_1d(
double xa,
double xb,
double zetaa,
double zetab,
int la,
int lb,
int eval);
57 arma::mat derivative_ints_1d(
double xa,
double xb,
double zetaa,
double zetab,
int la,
int lb,
int eval);
60 arma::mat nuclear_int_os(
double xa,
double ya,
double za,
double zetaa,
const std::vector<shellf_t> & carta,
double xnuc,
double ynuc,
double znuc,
double xb,
double yb,
double zb,
double zetab,
const std::vector<shellf_t> & cartb);
62 double nuclear_int_os(
double xa,
double ya,
double za,
double zetaa,
int la,
int ma,
int na,
double xnuc,
double ynuc,
double znuc,
double xb,
double yb,
double zb,
double zetab,
int lb,
int mb,
int nb);
64 arma::mat nuclear_ints_os(
double xa,
double ya,
double za,
double zetaa,
int am_a,
double xnuc,
double ynuc,
double znuc,
double xb,
double yb,
double zb,
double zetab,
int am_b);
67 std::vector<arma::mat> nuclear_int_pulay_os(
double xa,
double ya,
double za,
double zetaa,
int am_a,
double xnuc,
double ynuc,
double znuc,
double xb,
double yb,
double zb,
double zetab,
int am_b);
69 std::vector<arma::mat> nuclear_int_pulay_os(
double xa,
double ya,
double za,
double zetaa,
const std::vector<shellf_t> & carta,
double xnuc,
double ynuc,
double znuc,
double xb,
double yb,
double zb,
double zetab,
const std::vector<shellf_t> & cartb);
73 std::vector<arma::mat> nuclear_int_ders_os(
double xa,
double ya,
double za,
double zetaa,
const std::vector<shellf_t> & carta,
double xnuc,
double ynuc,
double znuc,
double xb,
double yb,
double zb,
double zetab,
const std::vector<shellf_t> & cartb);
75 std::vector<arma::mat> nuclear_int_ders_os(
double xa,
double ya,
double za,
double zetaa,
int am_a,
double xnuc,
double ynuc,
double znuc,
double xb,
double yb,
double zb,
double zetab,
int am_b);