#include <vxc_potential.h>
Collaboration diagram for votca::xtp::Vxc_Potential< Grid >:
Classes | |
| struct | XC_entry |
Public Member Functions | |
| Vxc_Potential (const Grid &grid) | |
| ~Vxc_Potential () | |
| void | setXCfunctional (const std::string &functional) |
| Mat_p_Energy | IntegrateVXC (const Eigen::MatrixXd &density_matrix) const |
Static Public Member Functions | |
| static double | getExactExchange (const std::string &functional) |
Private Member Functions | |
| XC_entry | EvaluateXC (double rho, double sigma) const |
Private Attributes | |
| const Grid | grid_ |
| int | xfunc_id |
| bool | setXC_ = false |
| bool | use_separate_ |
| int | cfunc_id |
| xc_func_type | xfunc |
| xc_func_type | cfunc |
Detailed Description
template<class Grid>
class votca::xtp::Vxc_Potential< Grid >
class votca::xtp::Vxc_Potential< Grid >
Definition at line 37 of file vxc_potential.h.
Constructor & Destructor Documentation
◆ Vxc_Potential()
template<class Grid >
|
inlineexplicit |
Definition at line 39 of file vxc_potential.h.
◆ ~Vxc_Potential()
template<class Grid >
| votca::xtp::Vxc_Potential< Grid >::~Vxc_Potential |
Definition at line 34 of file vxc_potential.cc.
Member Function Documentation
◆ EvaluateXC()
template<class Grid >
|
private |
Definition at line 123 of file vxc_potential.cc.
◆ getExactExchange()
template<class Grid >
|
static |
Definition at line 43 of file vxc_potential.cc.
◆ IntegrateVXC()
template<class Grid >
| Mat_p_Energy votca::xtp::Vxc_Potential< Grid >::IntegrateVXC | ( | const Eigen::MatrixXd & | density_matrix | ) | const |
Definition at line 159 of file vxc_potential.cc.
◆ setXCfunctional()
template<class Grid >
| void votca::xtp::Vxc_Potential< Grid >::setXCfunctional | ( | const std::string & | functional | ) |
Definition at line 80 of file vxc_potential.cc.
Member Data Documentation
◆ cfunc
template<class Grid >
|
private |
Definition at line 62 of file vxc_potential.h.
◆ cfunc_id
template<class Grid >
|
private |
Definition at line 60 of file vxc_potential.h.
◆ grid_
template<class Grid >
|
private |
Definition at line 56 of file vxc_potential.h.
◆ setXC_
template<class Grid >
|
private |
Definition at line 58 of file vxc_potential.h.
◆ use_separate_
template<class Grid >
|
private |
Definition at line 59 of file vxc_potential.h.
◆ xfunc
template<class Grid >
|
private |
Definition at line 61 of file vxc_potential.h.
◆ xfunc_id
template<class Grid >
|
private |
Definition at line 57 of file vxc_potential.h.
The documentation for this class was generated from the following files:
- xtp/include/votca/xtp/vxc_potential.h
- xtp/src/libxtp/numerical_integration/vxc_potential.cc
