3.4.8. horton/gbasis/common.h – Auxiliary functions¶

Defines

MAX_SHELL_TYPE¶

MAX_NCART_CUMUL¶

Functions

long fac(long n)¶

long fac2(long n)¶

long binom(long n, long m)¶

long get_shell_nbasis(long shell_type)¶

long get_max_shell_type()¶

const double dist_sq(const double *r0, const double *r1)¶

void compute_gpt_center(double alpha0, const double *r0, double alpha1, const double *r1, double gamma_inv, double *gpt_center)¶

double gpt_coeff(long k, long n0, long n1, double pa, double pb)¶

double gb_overlap_int1d(long n0, long n1, double pa, double pb, double gamma_inv)¶

void nuclear_attraction_helper(double *work_g, long n0, long n1, double pa, double pb, double pc, double gamma_inv)¶