Public Attributes | |
| int | grpIndx |
| BigReal | energyOrig |
| BigReal | energyCorr |
| BigReal | virial [3][3] |
| int | numForces |
| QMForce * | force |
Detailed Description
Definition at line 175 of file ComputeQM.C.
Member Data Documentation
◆ energyCorr
| BigReal QMGrpResMsg::energyCorr |
Definition at line 179 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().
◆ energyOrig
| BigReal QMGrpResMsg::energyOrig |
Definition at line 178 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().
◆ force
| QMForce* QMGrpResMsg::force |
Definition at line 182 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().
◆ grpIndx
| int QMGrpResMsg::grpIndx |
Definition at line 177 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().
◆ numForces
| int QMGrpResMsg::numForces |
Definition at line 181 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().
◆ virial
| BigReal QMGrpResMsg::virial[3][3] |
Definition at line 180 of file ComputeQM.C.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), ComputeQMMgr::calcUSR(), and ComputeQMMgr::storeQMRes().
The documentation for this class was generated from the following file:
