| 843 |
|
} else { |
| 844 |
|
interactionMan_->doPair(idat); |
| 845 |
|
fDecomp_->unpackInteractionData(idat, atom1, atom2); |
| 846 |
– |
/* |
| 847 |
– |
if(atom1 == 971){ |
| 848 |
– |
cerr << "972: " << *(idat.dVdFQ1) << "\n"; |
| 849 |
– |
} |
| 850 |
– |
if(atom2 == 971){ |
| 851 |
– |
cerr << "972: " << *(idat.dVdFQ2) << "\n"; |
| 852 |
– |
} |
| 853 |
– |
if(atom1 == 766){ |
| 854 |
– |
cerr << "767: " << *(idat.dVdFQ1) << "\n"; |
| 855 |
– |
} |
| 856 |
– |
if(atom2 == 766){ |
| 857 |
– |
cerr << "767: " << *(idat.dVdFQ2) << "\n"; |
| 858 |
– |
} |
| 859 |
– |
*/ |
| 846 |
|
vij += vpair; |
| 847 |
|
fij += f1; |
| 848 |
|
stressTensor -= outProduct( *(idat.d), f1); |
| 945 |
|
if (info_->requiresSelfCorrection()) { |
| 946 |
|
for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) { |
| 947 |
|
fDecomp_->fillSelfData(sdat, atom1); |
| 962 |
– |
/* |
| 963 |
– |
if(atom1 == 971 || atom1 == 766 || atom1 == 898){ |
| 964 |
– |
cout << "atom id: " << atom1 << "\tsdat.dVdFQ: " << *(sdat.dVdFQ) << "\n"; |
| 965 |
– |
} |
| 966 |
– |
*/ |
| 948 |
|
interactionMan_->doSelfCorrection(sdat); |
| 968 |
– |
/* |
| 969 |
– |
if(atom1 == 971 || atom1 == 766 || atom1 == 898){ |
| 970 |
– |
cout << "\tsdat.dVdFQ: " << *(sdat.dVdFQ) << "\n"; |
| 971 |
– |
} |
| 972 |
– |
*/ |
| 949 |
|
} |
| 950 |
|
} |
| 951 |
|
|
