MADNESS
0.10.1
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Functions | |
bool | check_err (double err, double thresh, std::string msg) |
int | main (int argc, char **argv) |
double | slater (const coord_3d &xyz) |
double | slater2 (const coord_3d &xyz) |
int | test_slater_exchange (World &world) |
test the Slater exchange potential and the kernel More... | |
Variables | |
static double | alpha =10.0 |
bool check_err | ( | double | err, |
double | thresh, | ||
std::string | msg | ||
) |
References madness::print(), and thresh.
Referenced by madness::exchange_anchor_test(), and test_slater_exchange().
int main | ( | int | argc, |
char ** | argv | ||
) |
References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::startup(), and test_slater_exchange().
References alpha, and madness::Vector< T, N >::normf().
Referenced by madness::F12Potentials::F12Potentials(), main(), madness::OEP::selftest(), slater2(), and test_combined_operators().
double slater2 | ( | const coord_3d & | xyz | ) |
References slater().
Referenced by test_combined_operators(), and test_slater_exchange().
int test_slater_exchange | ( | World & | world | ) |
test the Slater exchange potential and the kernel
The Slater exchange is a simple function of rho,
with
and
References std::abs(), check_err(), madness::copy(), energy, madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), potential(), madness::print(), slater2(), thresh, and xc.
Referenced by main().
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static |
Referenced by slater().