#include <madness/constants.h>#include <chem/atomutil.h>#include <madness/misc/misc.h>#include <algorithm>#include <cmath>#include <cstdio>
Include dependency graph for chem/atomutil.cc:
Namespaces | |
| madness | |
| Holds machinery to set up Functions/FuncImpls using various Factories and Interfaces. | |
Functions | |
| const AtomicData & | madness::get_atomic_data (unsigned int atomic_number) |
| unsigned int | madness::symbol_to_atomic_number (const std::string &symbol) |
| double | madness::smoothing_parameter (double Z, double eprec) |
| Returns radius for smoothing nuclear potential with energy precision eprec. More... | |
| double | madness::smoothed_potential (double r) |
| Smoothed 1/r potential. More... | |
| double | madness::dsmoothed_potential (double r) |
| Derivative of the regularized 1/r potential. More... | |
| double | madness::smoothed_density (double r) |
| Charge density corresponding to smoothed 1/r potential. More... | |
