| 91 |
|
potVec* excludedPot; /**< potential energy excluded from the overall calculation */ |
| 92 |
|
RealType* vpair; /**< pair potential */ |
| 93 |
|
bool doParticlePot; /**< should we bother with the particle pot? */ |
| 94 |
+ |
bool doElectricField; /**< should we bother with the electric field? */ |
| 95 |
|
RealType* particlePot1; /**< pointer to particle potential for atom1 */ |
| 96 |
|
RealType* particlePot2; /**< pointer to particle potential for atom2 */ |
| 97 |
|
Vector3d* f1; /**< force between the two atoms */ |
| 97 |
– |
Mat3x3d* eFrame1; /**< pointer to electrostatic frame for atom 1 */ |
| 98 |
– |
Mat3x3d* eFrame2; /**< pointer to electrostatic frame for atom 2 */ |
| 98 |
|
RotMat3x3d* A1; /**< pointer to rotation matrix of first atom */ |
| 99 |
|
RotMat3x3d* A2; /**< pointer to rotation matrix of second atom */ |
| 100 |
+ |
Vector3d* dipole1; /**< pointer to dipole vector of first atom */ |
| 101 |
+ |
Vector3d* dipole2; /**< pointer to dipole vector of first atom */ |
| 102 |
+ |
Mat3x3d* quadrupole1; /**< pointer to quadrupole tensor of first atom */ |
| 103 |
+ |
Mat3x3d* quadrupole2; /**< pointer to quadrupole tensor of first atom */ |
| 104 |
|
Vector3d* t1; /**< pointer to torque on first atom */ |
| 105 |
|
Vector3d* t2; /**< pointer to torque on second atom */ |
| 106 |
|
RealType* rho1; /**< total electron density at first atom */ |
| 132 |
|
*/ |
| 133 |
|
struct SelfData { |
| 134 |
|
AtomType* atype; /**< pointer to AtomType of the atom */ |
| 135 |
< |
Mat3x3d* eFrame; /**< pointer to electrostatic frame for atom */ |
| 135 |
> |
Vector3d* dipole; /**< pointer to dipole vector of the atom */ |
| 136 |
> |
Mat3x3d* quadrupole; /**< pointer to quadrupole tensor of the atom */ |
| 137 |
|
RealType* skippedCharge;/**< charge skipped in pairwise interaction loop */ |
| 138 |
|
potVec* pot; /**< total potential */ |
| 139 |
|
potVec* excludedPot; /**< potential energy excluded from the overall calculation */ |
