#include <madness/constants.h>#include <jacob/atomutil.h>#include <madness/misc/misc.h>#include <algorithm>#include <cmath>#include <cstdio>
Include dependency graph for jacob/atomutil.cc:
Functions | |
| const AtomicData & | get_atomic_data (unsigned int atomic_number) |
| unsigned int | symbol_to_atomic_number (const std::string &symbol) |
| double | smoothing_parameter (double Z, double eprec) |
| Returns radius for smoothing nuclear potential with energy precision eprec. More... | |
| double | smoothed_potential (double r) |
| Smoothed 1/r potential. More... | |
| double | dsmoothed_potential (double r) |
| Derivative of the regularized 1/r potential. More... | |
| double | smoothed_density (double r) |
| Charge density corresponding to smoothed 1/r potential. More... | |
Function Documentation
| double dsmoothed_potential | ( | double | r | ) |
| const AtomicData& get_atomic_data | ( | unsigned int | atomic_number | ) |
| double smoothed_density | ( | double | r | ) |
Charge density corresponding to smoothed 1/r potential.
Invoke as rho(r/c)/c^3 where c is the radius of the smoothed volume.
References mpfr::exp(), and madness::constants::pi.
| double smoothed_potential | ( | double | r | ) |
Smoothed 1/r potential.
Invoke as u(r/c)/c where c is the radius of the smoothed volume.
References a(), madness::abs(), mpfr::erf(), mpfr::exp(), madness::constants::pi, and sqrt().
| double smoothing_parameter | ( | double | Z, |
| double | eprec | ||
| ) |
Returns radius for smoothing nuclear potential with energy precision eprec.
References c, and mpfr::min().
| unsigned int symbol_to_atomic_number | ( | const std::string & | symbol | ) |
