Represents a core potential. More...
#include <corepotential.h>
Public Member Functions | |
| CorePotential () | |
| CorePotential (const std::vector< int > &l, const std::vector< int > &n, const std::vector< double > &A, const std::vector< double > &alpha) | |
| double | eval (double r) const |
| double | eval_derivative (double xi, double r) const |
| std::string | to_string () const |
| template<typename Archive > | |
| void | serialize (Archive &ar) |
Public Attributes | |
| std::vector< int > | l |
| Angular momentum = 0, 1, 2, ... More... | |
| std::vector< int > | n |
| std::vector< double > | A |
| std::vector< double > | alpha |
| double | eprec |
| double | rcut0 |
| double | rcut |
Detailed Description
Represents a core potential.
General Core Potential is able to write down as following form: 
CorePotential holds these parameters (l,n,A,alpha)
Note: CorePotential::eval() currently ignores `l'. (It means ` 
' is always `1'.)
Constructor & Destructor Documentation
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inline |
|
inline |
Member Function Documentation
| double CorePotential::eval | ( | double | r | ) | const |
References A, alpha, mpfr::exp(), n, rcut, rcut0, and madness::smoothed_potential().
Referenced by madness::CorePotentialManager::potential().
| double CorePotential::eval_derivative | ( | double | xi, |
| double | r | ||
| ) | const |
References A, alpha, madness::dsmoothed_potential(), mpfr::exp(), n, rcut, rcut0, and madness::smoothed_potential().
Referenced by madness::CorePotentialManager::potential_derivative().
|
inline |
References rcut.
Member Data Documentation
| std::vector<double> madness::CorePotential::A |
Referenced by eval(), eval_derivative(), and to_string().
| std::vector<double> madness::CorePotential::alpha |
Referenced by eval(), eval_derivative(), main(), and to_string().
| double madness::CorePotential::eprec |
| std::vector<int> madness::CorePotential::l |
Angular momentum = 0, 1, 2, ...
Referenced by to_string().
| std::vector<int> madness::CorePotential::n |
Referenced by eval(), eval_derivative(), and to_string().
| double madness::CorePotential::rcut |
Referenced by eval(), eval_derivative(), and serialize().
| double madness::CorePotential::rcut0 |
Referenced by eval(), and eval_derivative().
The documentation for this struct was generated from the following files:
