#include <response.h>
Collaboration diagram for CoupledPurturbation:
Public Member Functions | |
| CoupledPurturbation (madness::World &world, SCF &calc, double freq, bool enableTD=false) | |
| void | guess_excite (int axis) |
| void | project_diag_space (int axis) |
| vecfuncT | calcBSH (vecfuncT &rmo, double eval) |
| double | max_norm (int axis) |
| void | make_vpsi (int axis) |
| void | solve (int axis, PurturbationOperator &purturb) |
| void | dipole_response () |
Public Attributes | |
| madness::World & | world |
| World object. More... | |
| SCF & | calc |
| SCF object including solved MOs with HF/DFT. More... | |
| double | freq |
| frequency More... | |
| MolecularSystem | rsys |
| virtual orbitals More... | |
| MolecularSystem | Vrsys |
| potential applied virtual orbitals More... | |
| int | nXY |
| Tamm-Dancoff 1: ON 2: OFF. More... | |
Constructor & Destructor Documentation
|
inline |
Member Function Documentation
| void CoupledPurturbation::dipole_response | ( | ) |
References solve().
| void CoupledPurturbation::guess_excite | ( | int | axis | ) |
References madness::compress(), madness::END_TIMER(), madness::mul(), madness::START_TIMER(), and madness::truncate().
| void CoupledPurturbation::make_vpsi | ( | int | axis | ) |
| double CoupledPurturbation::max_norm | ( | int | axis | ) |
References max, and madness::norm().
| void CoupledPurturbation::project_diag_space | ( | int | axis | ) |
References k.
| void CoupledPurturbation::solve | ( | int | axis, |
| PurturbationOperator & | purturb | ||
| ) |
References madness::END_TIMER(), max, madness::print(), madness::World::rank(), and madness::START_TIMER().
Member Data Documentation
| double CoupledPurturbation::freq |
frequency
| int CoupledPurturbation::nXY |
Tamm-Dancoff 1: ON 2: OFF.
| MolecularSystem CoupledPurturbation::rsys |
virtual orbitals
| MolecularSystem CoupledPurturbation::Vrsys |
potential applied virtual orbitals
| madness::World& CoupledPurturbation::world |
World object.
The documentation for this struct was generated from the following files:
