LIBINT
2.6.0
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core integral for Yukawa and exponential interactions More...
#include <boys.h>
Public Member Functions | |
TennoGmEval (unsigned int mmax, Real precision=-1) | |
unsigned int | max_m () const |
Real | precision () const |
void | eval_yukawa (Real *Gm, Real one_over_rho, Real T, size_t mmax, Real zeta) const |
void | eval_slater (Real *Gm, Real one_over_rho, Real T, size_t mmax, Real zeta) const |
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Static Public Member Functions | |
static std::shared_ptr< const TennoGmEval > | instance (int m_max, double=0) |
Singleton interface allows to manage the lone instance; adjusts max m values as needed in thread-safe fashion. | |
core integral for Yukawa and exponential interactions
Evaluates core integral for Gaussian integrals over the Yukawa potential and the exponential interaction
Real | real type |
Real
= double is supported
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inline |
m_max | maximum value of the Gm function index |
precision | the desired absolute precision (relative precision for most intervals will be below epsilon, but for large T/U values and high m relative precision is low |
std::invalid_argument | if m_max is greater than cheb_table_mmax (see tenno_cheb.h) |
std::invalid_argument | if precision is smaller than maxabsprecision |
References libint2::verbose(), and libint2::verbose_stream().
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inline |
and
[in] | Gm | pointer to array of mmax+1 Real elements, on return this contains the core integral for Slater-type geminal, ![]() ![]() ![]() |
[in] | T | ![]() |
[in] | mmax | ![]() |
[in] | zeta | ![]() |
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inline |
[in] | Gm | pointer to array of mmax+1 Real elements, on return this contains the core integral for Yukawa interaction, ![]() ![]() ![]() ![]() |
[in] | one_over_rho | ![]() |
[in] | T | ![]() |
[in] | mmax | ![]() |
[in] | zeta | ![]() |
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inline |