Public Attributes | |
| int | timestep |
| int | grpIndx |
| int | peIter |
| int | numQMAtoms |
| int | numAllAtoms |
| int | numRealPntChrgs |
| int | numAllPntChrgs |
| Real | charge |
| Real | multiplicity |
| BigReal | constants |
| bool | secProcOn |
| bool | prepProcOn |
| bool | PMEOn |
| bool | switching |
| int | switchType |
| Real | cutoff |
| Real | swdist |
| int | pcScheme |
| BigReal | PMEEwaldCoefficient |
| int | qmAtmChrgMode |
| char | baseDir [256] |
| char | execPath [256] |
| char | secProc [256] |
| char | prepProc [256] |
| QMAtomData * | data |
| char * | configLines |
Detailed Description
Definition at line 319 of file ComputeQM.C.
Member Data Documentation
◆ baseDir
| char QMGrpCalcMsg::baseDir[256] |
Definition at line 339 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ charge
| Real QMGrpCalcMsg::charge |
Definition at line 328 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcORCA(), and ComputeQMMgr::recvPntChrg().
◆ configLines
| char* QMGrpCalcMsg::configLines |
Definition at line 341 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), and ComputeQMMgr::recvPntChrg().
◆ constants
| BigReal QMGrpCalcMsg::constants |
Definition at line 329 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ cutoff
| Real QMGrpCalcMsg::cutoff |
Definition at line 335 of file ComputeQM.C.
Referenced by ComputeQMMgr::recvPntChrg().
◆ data
| QMAtomData* QMGrpCalcMsg::data |
Definition at line 340 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ execPath
| char QMGrpCalcMsg::execPath[256] |
Definition at line 339 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ grpIndx
| int QMGrpCalcMsg::grpIndx |
Definition at line 322 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ multiplicity
| Real QMGrpCalcMsg::multiplicity |
Definition at line 328 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcORCA(), and ComputeQMMgr::recvPntChrg().
◆ numAllAtoms
| int QMGrpCalcMsg::numAllAtoms |
Definition at line 325 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ numAllPntChrgs
| int QMGrpCalcMsg::numAllPntChrgs |
Definition at line 327 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ numQMAtoms
| int QMGrpCalcMsg::numQMAtoms |
Definition at line 324 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ numRealPntChrgs
| int QMGrpCalcMsg::numRealPntChrgs |
Definition at line 326 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ pcScheme
| int QMGrpCalcMsg::pcScheme |
Definition at line 336 of file ComputeQM.C.
Referenced by ComputeQMMgr::recvPntChrg().
◆ peIter
| int QMGrpCalcMsg::peIter |
Definition at line 323 of file ComputeQM.C.
Referenced by ComputeQMMgr::recvPntChrg().
◆ PMEEwaldCoefficient
| BigReal QMGrpCalcMsg::PMEEwaldCoefficient |
Definition at line 337 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ PMEOn
| bool QMGrpCalcMsg::PMEOn |
Definition at line 332 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ prepProc
| char QMGrpCalcMsg::prepProc[256] |
Definition at line 339 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ prepProcOn
| bool QMGrpCalcMsg::prepProcOn |
Definition at line 331 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ qmAtmChrgMode
| int QMGrpCalcMsg::qmAtmChrgMode |
Definition at line 338 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ secProc
| char QMGrpCalcMsg::secProc[256] |
Definition at line 339 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ secProcOn
| bool QMGrpCalcMsg::secProcOn |
Definition at line 330 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ swdist
| Real QMGrpCalcMsg::swdist |
Definition at line 335 of file ComputeQM.C.
Referenced by ComputeQMMgr::recvPntChrg().
◆ switching
| bool QMGrpCalcMsg::switching |
Definition at line 333 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
◆ switchType
| int QMGrpCalcMsg::switchType |
Definition at line 334 of file ComputeQM.C.
Referenced by ComputeQMMgr::recvPntChrg().
◆ timestep
| int QMGrpCalcMsg::timestep |
Definition at line 321 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::recvPntChrg().
The documentation for this class was generated from the following file:
