3.3.8. horton/gbasis/common.h – Auxiliary functions¶
Functions
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long
fac(long n)¶
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long
fac2(long n)¶
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long
binom(long n, long m)¶
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long
get_shell_nbasis(long shell_type)¶
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long
get_max_shell_type()¶
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const double
dist_sq(const double *r0, const double *r1)¶
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void
compute_gpt_center(double alpha0, const double *r0, double alpha1, const double *r1, double gamma_inv, double *gpt_center)¶
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double
gpt_coeff(long k, long n0, long n1, double pa, double pb)¶
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double
gb_overlap_int1d(long n0, long n1, double pa, double pb, double gamma_inv)¶
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void
nuclear_attraction_helper(double *work_g, long n0, long n1, double pa, double pb, double pc, double gamma_inv)¶
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double
cit(int i, double t, int m)¶ cit =t^m (2^(2i)/(2i +1)!)
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long
jfac(int j, int n)¶ j(j-1)(j-2)(j-3)...(j-n)
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double
dtaylor(int n, double alpha, double t, double prefac)¶ Evaluas the taylor series for r^alpha integrals.
Sum_i t^i * Gamma(i+(alpha+3)/2)*(2^(2i)/(2i +1)!
- Parameters
n-Angular moment (the order of the derivative of the basic integral Gn in Alhrichs Phys. Chem. Chem. Phys., 8, 3072 (2006)). The maximum value implemented is n=10.
alpha-The power of r in the potential.
t-rho|p-q|^2
prefac-e^(-t)/rho^3/2 - This term helps the Taylor series to converge when t is a large number, the factor 1/2*sqrt(rho^alpha) was “replaced” and multiplied outside, at the end, in the laplace_of_potential function.