| 85 |
|
RealType* electroMult; /**< multiplier for electrostatic interactions */ |
| 86 |
|
potVec* pot; /**< total potential */ |
| 87 |
|
RealType* vpair; /**< pair potential */ |
| 88 |
+ |
RealType* particlePot1; /**< pointer to particle potential for atom1 */ |
| 89 |
+ |
RealType* particlePot2; /**< pointer to particle potential for atom2 */ |
| 90 |
|
Vector3d* f1; /**< force between the two atoms */ |
| 91 |
< |
Mat3x3d* eFrame1; /**< pointer to electrostatic frame for first atom */ |
| 92 |
< |
Mat3x3d* eFrame2; /**< pointer to electrostatic frame for second atom*/ |
| 91 |
> |
Mat3x3d* eFrame1; /**< pointer to electrostatic frame for atom 1 */ |
| 92 |
> |
Mat3x3d* eFrame2; /**< pointer to electrostatic frame for atom 2 */ |
| 93 |
|
RotMat3x3d* A1; /**< pointer to rotation matrix of first atom */ |
| 94 |
|
RotMat3x3d* A2; /**< pointer to rotation matrix of second atom */ |
| 95 |
|
Vector3d* t1; /**< pointer to torque on first atom */ |
| 96 |
|
Vector3d* t2; /**< pointer to torque on second atom */ |
| 95 |
– |
RealType* rho_i_at_j; /**< electron density at second atom due to first */ |
| 96 |
– |
RealType* rho_j_at_i; /**< electron density at first atom due to second */ |
| 97 |
|
RealType* rho1; /**< total electron density at first atom */ |
| 98 |
|
RealType* rho2; /**< total electron density at second atom */ |
| 99 |
< |
RealType* dfrho1; /**< derivative of density functional for atom 1 */ |
| 100 |
< |
RealType* dfrho2; /**< derivative of density functional for atom 2 */ |
| 101 |
< |
RealType* fshift1; /**< indirect potential contribution from atom 1 */ |
| 102 |
< |
RealType* fshift2; /**< indirect potential contribution from atom 2 */ |
| 103 |
< |
RealType* skippedCharge1; /**< charge skipped in normal pairwise interaction loop */ |
| 104 |
< |
RealType* skippedCharge2; /**< charge skipped in normal pairwise interaction loop */ |
| 99 |
> |
RealType* frho1; /**< density functional at first atom */ |
| 100 |
> |
RealType* frho2; /**< density functional at second atom */ |
| 101 |
> |
RealType* dfrho1; /**< derivative of functional for atom 1 */ |
| 102 |
> |
RealType* dfrho2; /**< derivative of functional for atom 2 */ |
| 103 |
> |
RealType* skippedCharge1; /**< charge skipped in pairwise interaction loop */ |
| 104 |
> |
RealType* skippedCharge2; /**< charge skipped in pairwise interaction loop */ |
| 105 |
|
}; |
| 106 |
|
|
| 107 |
|
/** |
| 116 |
|
* members are utilized by any given self interaction. |
| 117 |
|
*/ |
| 118 |
|
struct SelfData { |
| 119 |
< |
AtomType* atype; /**< pointer to AtomType of the atom */ |
| 120 |
< |
Mat3x3d* eFrame; /**< pointer to electrostatic frame for atom */ |
| 121 |
< |
RealType* skippedCharge;/**< charge skipped in normal pairwise interaction loop */ |
| 122 |
< |
potVec pot; /**< total potential */ |
| 123 |
< |
Vector3d* t; /**< pointer to resultant torque on atom */ |
| 124 |
< |
RealType* rho; /**< electron density */ |
| 125 |
< |
RealType* frho; /**< value of density functional for the atom */ |
| 126 |
< |
RealType* dfrhodrho; /**< derivative of density functional for the atom */ |
| 119 |
> |
AtomType* atype; /**< pointer to AtomType of the atom */ |
| 120 |
> |
Mat3x3d* eFrame; /**< pointer to electrostatic frame for atom */ |
| 121 |
> |
RealType* skippedCharge;/**< charge skipped in pairwise interaction loop */ |
| 122 |
> |
potVec* pot; /**< total potential */ |
| 123 |
> |
RealType* particlePot; /**< contribution to potential from this particle */ |
| 124 |
> |
Vector3d* t; /**< pointer to resultant torque on atom */ |
| 125 |
> |
RealType* rho; /**< electron density */ |
| 126 |
> |
RealType* frho; /**< value of density functional for atom */ |
| 127 |
> |
RealType* dfrhodrho; /**< derivative of density functional for atom */ |
| 128 |
|
}; |
| 129 |
|
|
| 130 |
|
|
