implementation of utility functions for atom More...
#include <madness/constants.h>#include <madness/chem/atomutil.h>#include <madness/misc/misc.h>#include <algorithm>#include <cmath>#include <cstdio>
Include dependency graph for atomutil.cc:
Namespaces | |
| namespace | madness |
| Namespace for all elements and tools of MADNESS. | |
Functions | |
| std::string | madness::atomic_number_to_symbol (const unsigned int atomic_number) |
| return the lower-case element symbol corresponding to the atomic number | |
| bool | madness::check_if_pseudo_atom (const std::string &symbol) |
| double | madness::d2smoothed_potential (double r) |
| second radial derivative of the regularized 1/r potential | |
| double | madness::dsmoothed_potential (double r) |
| Derivative of the regularized 1/r potential. | |
| const AtomicData & | madness::get_atomic_data (unsigned int atomic_number) |
| double | madness::smoothed_density (double r) |
| Charge density corresponding to smoothed 1/r potential. | |
| double | madness::smoothed_potential (double r) |
| Smoothed 1/r potential. | |
| double | madness::smoothing_parameter (double Z, double eprec) |
| Returns radius for smoothing nuclear potential with energy precision eprec. | |
| unsigned int | madness::symbol_to_atomic_number (const std::string &symbol) |
Variables | |
| static const AtomicData | madness::atomic_data [NUMBER_OF_ATOMS_IN_TABLE] |
| static const unsigned int | madness::NUMBER_OF_ATOMS_IN_TABLE = 110 |
Detailed Description
implementation of utility functions for atom
