| 54 |
|
|
| 55 |
|
if (minim_values.iprint) |
| 56 |
|
{ |
| 57 |
< |
fprintf(pcmoutfile,"\nCharge-Charge Interactions\n"); |
| 58 |
< |
fprintf(pcmoutfile," At1 At2 q1 q2 Rik Eqq\n"); |
| 57 |
> |
fprintf(pcmlogfile,"\nCharge-Charge Interactions\n"); |
| 58 |
> |
fprintf(pcmlogfile," At1 At2 q1 q2 Rik Eqq\n"); |
| 59 |
|
} |
| 60 |
|
for (i=1; i <= natom; i++) |
| 61 |
|
skip[i] = 0; |
| 123 |
|
atom[i].energy += e; |
| 124 |
|
atom[j].energy += e; |
| 125 |
|
if (minim_values.iprint) |
| 126 |
< |
fprintf(pcmoutfile,"QQ: %2s(%-3d)- %2s(%-3d) %-8.3f %-8.3f %-8.3f = %8.4f\n", |
| 126 |
> |
fprintf(pcmlogfile,"QQ: %2s(%-3d)- %2s(%-3d) %-8.3f %-8.3f %-8.3f = %8.4f\n", |
| 127 |
|
atom[i].name, i, atom[j].name, j,atom[i].charge, atom[j].charge,rik,e); |
| 128 |
|
} |
| 129 |
|
} |
