446 |
|
|
447 |
|
if (.not.summationMethodChecked) then |
448 |
|
call checkSummationMethod() |
449 |
+ |
|
450 |
|
endif |
451 |
|
|
452 |
|
|
611 |
|
|
612 |
|
if (j_is_Charge) then |
613 |
|
|
614 |
< |
if (summationMethod .eq. 1) then |
614 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
615 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
616 |
|
|
617 |
|
vpair = vpair + vterm |
643 |
|
|
644 |
|
pref = sw * pre12 * q_i * mu_j |
645 |
|
|
646 |
< |
if (summationMethod .eq. 1) then |
646 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
647 |
|
ri2 = riji * riji |
648 |
|
ri3 = ri2 * riji |
649 |
|
|
710 |
|
|
711 |
|
pref = sw * pre14 * q_i / 3.0_dp |
712 |
|
|
713 |
< |
if (summationMethod .eq. 1) then |
713 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
714 |
|
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
715 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
716 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
808 |
|
|
809 |
|
pref = sw * pre12 * q_j * mu_i |
810 |
|
|
811 |
< |
if (summationMethod .eq. 1) then |
811 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
812 |
|
ri2 = riji * riji |
813 |
|
ri3 = ri2 * riji |
814 |
|
|
863 |
|
|
864 |
|
pref = sw * pre22 * mu_i * mu_j |
865 |
|
|
866 |
< |
if (summationMethod .eq. 1) then |
866 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
867 |
|
ri2 = riji * riji |
868 |
|
ri3 = ri2 * riji |
869 |
|
ri4 = ri2 * ri2 |
966 |
|
|
967 |
|
pref = sw * pre14 * q_j / 3.0_dp |
968 |
|
|
969 |
< |
if (summationMethod .eq. 1) then |
969 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
970 |
|
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
971 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
972 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |