gemmi::impl_fprim namespace

Contents

Classes

struct Gaus
struct OrbitalCoef
struct Point

Typedefs

using sigma_func = double(*)(double, double, const Gaus&)
using float_data_type = float

Functions

auto pow2(double x) -> double
auto gauss(sigma_func sigma, const double xs_int[], const Gaus& g) -> double
auto sigma0(double x, double xs_int, const Gaus& g) -> double
auto sigma1(double x, double xs_int, const Gaus& g) -> double
auto sigma2(double x, double xs_int, const Gaus& g) -> double
auto sigma3(double x, double xs_int, const Gaus& g) -> double
auto aknint(double x, int n, const Point* data) -> double
void cromer(int z, double energy_ev, int norb, const OrbitalCoef coefs[], double* f1, double* f2)
auto calculate_correction(int z) -> double
auto get_orbital_coefficients(int z, int* n_orb) -> OrbitalCoef*