The polarizable environment a GW-BSE calculation is screened by: what a QM/MM job hands to GWBSE (GWBSE::setScreeningEnvironment). More...
#include <environmentscreening.h>
Public Member Functions | |
| bool | empty () const |
Public Attributes | |
| std::vector< PolarSegment > | explicit_segments |
| double | exp_damp = 0.39 |
| std::vector< PolarSegment > | shell_segments |
| double | shell_dielectric = 4.0 |
| bool | include_kreac = true |
| double | site_width = 0.5 |
Detailed Description
The polarizable environment a GW-BSE calculation is screened by: what a QM/MM job hands to GWBSE (GWBSE::setScreeningEnvironment).
explicit_segments respond as one coupled Thole system; shell_segments, outside them, with alpha/epsilon and no coupling (legacy radial_dielectric). Positions and polarizabilities are all that is used; the permanent moments belong to the ground state, where the QM/MM loop has already put them.
Definition at line 88 of file environmentscreening.h.
Member Function Documentation
◆ empty()
|
inline |
Definition at line 100 of file environmentscreening.h.
Member Data Documentation
◆ exp_damp
| double votca::xtp::ScreeningEnvironment::exp_damp = 0.39 |
Definition at line 90 of file environmentscreening.h.
◆ explicit_segments
| std::vector<PolarSegment> votca::xtp::ScreeningEnvironment::explicit_segments |
Definition at line 89 of file environmentscreening.h.
◆ include_kreac
| bool votca::xtp::ScreeningEnvironment::include_kreac = true |
Definition at line 93 of file environmentscreening.h.
◆ shell_dielectric
| double votca::xtp::ScreeningEnvironment::shell_dielectric = 4.0 |
Definition at line 92 of file environmentscreening.h.
◆ shell_segments
| std::vector<PolarSegment> votca::xtp::ScreeningEnvironment::shell_segments |
Definition at line 91 of file environmentscreening.h.
◆ site_width
| double votca::xtp::ScreeningEnvironment::site_width = 0.5 |
Definition at line 98 of file environmentscreening.h.
The documentation for this struct was generated from the following file:
- xtp/include/votca/xtp/environmentscreening.h
