107 |
|
real(kind=dp), save :: f1c = 1.0_DP |
108 |
|
real(kind=dp), save :: f2c = 0.0_DP |
109 |
|
|
110 |
< |
#ifdef __IFC |
110 |
> |
#if defined(__IFC) || defined(__PGI) |
111 |
|
! error function for ifc version > 7. |
112 |
|
double precision, external :: derfc |
113 |
|
#endif |
114 |
|
|
115 |
< |
public :: setElectrostaticSummationMethod |
115 |
> |
public :: setElectrostaticSumMethod |
116 |
|
public :: setScreeningMethod |
117 |
|
public :: setElectrostaticCutoffRadius |
118 |
|
public :: setDampingAlpha |
146 |
|
|
147 |
|
contains |
148 |
|
|
149 |
< |
subroutine setElectrostaticSummationMethod(the_ESM) |
149 |
> |
subroutine setElectrostaticSumMethod(the_ESM) |
150 |
|
integer, intent(in) :: the_ESM |
151 |
|
|
152 |
|
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
153 |
< |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
153 |
> |
call handleError("setElectrostaticSumMethod", "Unsupported Summation Method") |
154 |
|
endif |
155 |
|
|
156 |
|
summationMethod = the_ESM |
157 |
|
|
158 |
< |
end subroutine setElectrostaticSummationMethod |
158 |
> |
end subroutine setElectrostaticSumMethod |
159 |
|
|
160 |
|
subroutine setScreeningMethod(the_SM) |
161 |
|
integer, intent(in) :: the_SM |
439 |
|
end subroutine checkSummationMethod |
440 |
|
|
441 |
|
|
442 |
< |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
442 |
> |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
443 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
444 |
|
|
445 |
|
logical, intent(in) :: do_pot |
447 |
|
integer, intent(in) :: atom1, atom2 |
448 |
|
integer :: localError |
449 |
|
|
450 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
450 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
451 |
|
real(kind=dp), intent(in), dimension(3) :: d |
452 |
|
real(kind=dp), intent(inout) :: vpair |
453 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
646 |
|
if (i_is_Charge) then |
647 |
|
|
648 |
|
if (j_is_Charge) then |
649 |
+ |
if (screeningMethod .eq. DAMPED) then |
650 |
+ |
f0 = derfc(dampingAlpha*rij) |
651 |
+ |
varEXP = exp(-alpha2*rij*rij) |
652 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
653 |
+ |
endif |
654 |
|
|
655 |
< |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
651 |
< |
if (screeningMethod .eq. DAMPED) then |
652 |
< |
f0 = derfc(dampingAlpha*rij) |
653 |
< |
varEXP = exp(-alpha2*rij*rij) |
654 |
< |
f1 = alphaPi*rij*varEXP + f0c |
655 |
< |
endif |
655 |
> |
preVal = pre11 * q_i * q_j |
656 |
|
|
657 |
< |
vterm = pre11 * q_i * q_j * (riji*f0 - rcuti*f0c) |
658 |
< |
vpair = vpair + vterm |
659 |
< |
epot = epot + sw*vterm |
657 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
658 |
> |
vterm = preVal * (riji*f0 - rcuti*f0c) |
659 |
|
|
660 |
< |
dudr = -sw*pre11*q_i*q_j * riji * riji * f1 |
661 |
< |
|
663 |
< |
dudx = dudx + dudr * xhat |
664 |
< |
dudy = dudy + dudr * yhat |
665 |
< |
dudz = dudz + dudr * zhat |
666 |
< |
|
660 |
> |
dudr = -sw * preVal * riji * riji * f1 |
661 |
> |
|
662 |
|
elseif (summationMethod .eq. SHIFTED_FORCE) then |
663 |
< |
if (screeningMethod .eq. DAMPED) then |
669 |
< |
f0 = derfc(dampingAlpha*rij) |
670 |
< |
varEXP = exp(-alpha2*rij*rij) |
671 |
< |
f1 = alphaPi*rij*varEXP + f0 |
672 |
< |
endif |
673 |
< |
|
674 |
< |
vterm = pre11 * q_i * q_j * ( riji*f0 - rcuti*f0c + & |
663 |
> |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
664 |
|
f1c*rcuti2*(rij-defaultCutoff) ) |
665 |
|
|
666 |
< |
vpair = vpair + vterm |
667 |
< |
epot = epot + sw*vterm |
679 |
< |
|
680 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji*f1 - rcuti2*f1c) |
681 |
< |
|
682 |
< |
dudx = dudx + dudr * xhat |
683 |
< |
dudy = dudy + dudr * yhat |
684 |
< |
dudz = dudz + dudr * zhat |
685 |
< |
|
666 |
> |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
667 |
> |
|
668 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
687 |
– |
preVal = pre11 * q_i * q_j |
669 |
|
rfVal = preRF*rij*rij |
670 |
|
vterm = preVal * ( riji + rfVal ) |
671 |
|
|
691 |
– |
vpair = vpair + vterm |
692 |
– |
epot = epot + sw*vterm |
693 |
– |
|
672 |
|
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
673 |
< |
|
696 |
< |
dudx = dudx + dudr * xhat |
697 |
< |
dudy = dudy + dudr * yhat |
698 |
< |
dudz = dudz + dudr * zhat |
699 |
< |
|
673 |
> |
|
674 |
|
else |
675 |
< |
vterm = pre11 * q_i * q_j * riji |
702 |
< |
vpair = vpair + vterm |
703 |
< |
epot = epot + sw*vterm |
675 |
> |
vterm = preVal * riji*f0 |
676 |
|
|
677 |
< |
dudr = - sw * vterm * riji |
678 |
< |
|
707 |
< |
dudx = dudx + dudr * xhat |
708 |
< |
dudy = dudy + dudr * yhat |
709 |
< |
dudz = dudz + dudr * zhat |
710 |
< |
|
677 |
> |
dudr = - sw * preVal * riji*riji*f1 |
678 |
> |
|
679 |
|
endif |
680 |
|
|
681 |
+ |
vpair = vpair + vterm |
682 |
+ |
epot = epot + sw*vterm |
683 |
+ |
|
684 |
+ |
dudx = dudx + dudr * xhat |
685 |
+ |
dudy = dudy + dudr * yhat |
686 |
+ |
dudz = dudz + dudr * zhat |
687 |
+ |
|
688 |
|
endif |
689 |
|
|
690 |
|
if (j_is_Dipole) then |
691 |
|
|
692 |
|
pref = pre12 * q_i * mu_j |
718 |
– |
|
719 |
– |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
720 |
– |
!!$ ri2 = riji * riji |
721 |
– |
!!$ ri3 = ri2 * riji |
722 |
– |
!!$ |
723 |
– |
!!$ pref = pre12 * q_i * mu_j |
724 |
– |
!!$ vterm = - pref * ct_j * (ri2 - rcuti2) |
725 |
– |
!!$ vpair = vpair + vterm |
726 |
– |
!!$ epot = epot + sw*vterm |
727 |
– |
!!$ |
728 |
– |
!!$ !! this has a + sign in the () because the rij vector is |
729 |
– |
!!$ !! r_j - r_i and the charge-dipole potential takes the origin |
730 |
– |
!!$ !! as the point dipole, which is atom j in this case. |
731 |
– |
!!$ |
732 |
– |
!!$ dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
733 |
– |
!!$ - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
734 |
– |
!!$ dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
735 |
– |
!!$ - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
736 |
– |
!!$ dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
737 |
– |
!!$ - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
738 |
– |
!!$ |
739 |
– |
!!$ duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
740 |
– |
!!$ duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
741 |
– |
!!$ duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
742 |
– |
!!$ |
743 |
– |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
693 |
|
|
694 |
|
if (summationMethod .eq. REACTION_FIELD) then |
695 |
|
ri2 = riji * riji |
696 |
|
ri3 = ri2 * riji |
697 |
|
|
749 |
– |
pref = pre12 * q_i * mu_j |
698 |
|
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
699 |
|
vpair = vpair + vterm |
700 |
|
epot = epot + sw*vterm |
727 |
|
ri3 = ri2 * ri |
728 |
|
sc2 = scale * scale |
729 |
|
|
782 |
– |
pref = pre12 * q_i * mu_j |
730 |
|
vterm = - pref * ct_j * ri2 * scale |
731 |
|
vpair = vpair + vterm |
732 |
|
epot = epot + sw*vterm |
754 |
|
cy2 = cy_j * cy_j |
755 |
|
cz2 = cz_j * cz_j |
756 |
|
|
757 |
< |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
758 |
< |
!!$ pref = pre14 * q_i / 3.0_dp |
759 |
< |
!!$ vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
760 |
< |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
761 |
< |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
762 |
< |
!!$ vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
816 |
< |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
817 |
< |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
818 |
< |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
819 |
< |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
820 |
< |
!!$ |
821 |
< |
!!$ dudx = dudx - (5.0_dp * & |
822 |
< |
!!$ (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
823 |
< |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
824 |
< |
!!$ qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
825 |
< |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
826 |
< |
!!$ qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
827 |
< |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
828 |
< |
!!$ qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
829 |
< |
!!$ dudy = dudy - (5.0_dp * & |
830 |
< |
!!$ (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
831 |
< |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
832 |
< |
!!$ qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
833 |
< |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
834 |
< |
!!$ qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
835 |
< |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
836 |
< |
!!$ qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
837 |
< |
!!$ dudz = dudz - (5.0_dp * & |
838 |
< |
!!$ (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
839 |
< |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
840 |
< |
!!$ qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
841 |
< |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
842 |
< |
!!$ qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
843 |
< |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
844 |
< |
!!$ qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
845 |
< |
!!$ |
846 |
< |
!!$ dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
847 |
< |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
848 |
< |
!!$ dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
849 |
< |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
850 |
< |
!!$ dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
851 |
< |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
852 |
< |
!!$ |
853 |
< |
!!$ duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
854 |
< |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
855 |
< |
!!$ duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
856 |
< |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
857 |
< |
!!$ duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
858 |
< |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
859 |
< |
!!$ |
860 |
< |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
861 |
< |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
862 |
< |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
863 |
< |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
864 |
< |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
865 |
< |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
866 |
< |
!!$ |
867 |
< |
!!$ else |
868 |
< |
pref = pre14 * q_i / 3.0_dp |
869 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
870 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
871 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
872 |
< |
vpair = vpair + vterm |
873 |
< |
epot = epot + sw*vterm |
874 |
< |
|
875 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
876 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
877 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
878 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
879 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
880 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
881 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
882 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
883 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
884 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
885 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
886 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
887 |
< |
|
888 |
< |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
889 |
< |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
890 |
< |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
891 |
< |
|
892 |
< |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
893 |
< |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
894 |
< |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
895 |
< |
|
896 |
< |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
897 |
< |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
898 |
< |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
757 |
> |
pref = pre14 * q_i / 3.0_dp |
758 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
759 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
760 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
761 |
> |
vpair = vpair + vterm |
762 |
> |
epot = epot + sw*vterm |
763 |
|
|
764 |
< |
!!$ endif |
764 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
765 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
766 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
767 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
768 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
769 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
770 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
771 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
772 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
773 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
774 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
775 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
776 |
> |
|
777 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
778 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
779 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
780 |
> |
|
781 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
782 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
783 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
784 |
> |
|
785 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
786 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
787 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
788 |
> |
|
789 |
|
endif |
790 |
|
endif |
791 |
< |
|
791 |
> |
|
792 |
|
if (i_is_Dipole) then |
793 |
|
|
794 |
|
if (j_is_Charge) then |
795 |
|
|
796 |
+ |
pref = pre12 * q_j * mu_i |
797 |
+ |
|
798 |
|
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
799 |
|
ri2 = riji * riji |
800 |
|
ri3 = ri2 * riji |
801 |
|
|
912 |
– |
pref = pre12 * q_j * mu_i |
802 |
|
pot_term = ri2 - rcuti2 |
803 |
|
vterm = pref * ct_i * pot_term |
804 |
|
vpair = vpair + vterm |
816 |
|
ri2 = riji * riji |
817 |
|
ri3 = ri2 * riji |
818 |
|
|
930 |
– |
pref = pre12 * q_j * mu_i |
819 |
|
pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff ) |
820 |
|
vterm = pref * ct_i * pot_term |
821 |
|
vpair = vpair + vterm |
833 |
|
ri2 = riji * riji |
834 |
|
ri3 = ri2 * riji |
835 |
|
|
948 |
– |
pref = pre12 * q_j * mu_i |
836 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
837 |
|
vpair = vpair + vterm |
838 |
|
epot = epot + sw*vterm |
862 |
|
ri3 = ri2 * ri |
863 |
|
sc2 = scale * scale |
864 |
|
|
978 |
– |
pref = pre12 * q_j * mu_i |
865 |
|
vterm = pref * ct_i * ri2 * scale |
866 |
|
vpair = vpair + vterm |
867 |
|
epot = epot + sw*vterm |
885 |
|
|
886 |
|
pref = pre22 * mu_i * mu_j |
887 |
|
|
1002 |
– |
!!$ if (summationMethod .eq. SHIFTED_POTENTIAL) then |
1003 |
– |
!!$ a0 = ct_ij - 3.0d0 * ct_i * ct_j |
1004 |
– |
!!$ pot_term = ri3 - rcuti3 |
1005 |
– |
!!$ |
1006 |
– |
!!$ vterm = pref*pot_term*a0 |
1007 |
– |
!!$ vpair = vpair + vterm |
1008 |
– |
!!$ epot = epot + sw*vterm |
1009 |
– |
!!$ |
1010 |
– |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1011 |
– |
!!$ |
1012 |
– |
!!$ dudx = dudx + sw*pref*3.0d0*ri4 & |
1013 |
– |
!!$ * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1014 |
– |
!!$ dudy = dudy + sw*pref*3.0d0*ri4 & |
1015 |
– |
!!$ * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1016 |
– |
!!$ dudz = dudz + sw*pref*3.0d0*ri4 & |
1017 |
– |
!!$ * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1018 |
– |
!!$ |
1019 |
– |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( pot_term & |
1020 |
– |
!!$ * (uz_j(1) - 3.0d0*ct_j*xhat) ) |
1021 |
– |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( pot_term & |
1022 |
– |
!!$ * (uz_j(2) - 3.0d0*ct_j*yhat) ) |
1023 |
– |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( pot_term & |
1024 |
– |
!!$ * (uz_j(3) - 3.0d0*ct_j*zhat) ) |
1025 |
– |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*( pot_term & |
1026 |
– |
!!$ * (uz_i(1) - 3.0d0*ct_i*xhat) ) |
1027 |
– |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*( pot_term & |
1028 |
– |
!!$ * (uz_i(2) - 3.0d0*ct_i*yhat) ) |
1029 |
– |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*( pot_term & |
1030 |
– |
!!$ * (uz_i(3) - 3.0d0*ct_i*zhat) ) |
1031 |
– |
!!$ |
1032 |
– |
!!$ elseif (summationMethod .eq. SHIFTED_FORCE) then |
1033 |
– |
!!$ a0 = ct_ij - 3.0d0 * ct_i * ct_j |
1034 |
– |
!!$ pot_term = ri3 - rcuti3 + 3.0d0*rcuti4*( rij - defaultCutoff ) |
1035 |
– |
!!$ |
1036 |
– |
!!$ vterm = pref*pot_term*a0 |
1037 |
– |
!!$ vpair = vpair + vterm |
1038 |
– |
!!$ epot = epot + sw*vterm |
1039 |
– |
!!$ |
1040 |
– |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1041 |
– |
!!$ |
1042 |
– |
!!$ dudx = dudx + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
1043 |
– |
!!$ * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1044 |
– |
!!$ dudy = dudy + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
1045 |
– |
!!$ * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1046 |
– |
!!$ dudz = dudz + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
1047 |
– |
!!$ * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1048 |
– |
!!$ |
1049 |
– |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( pot_term & |
1050 |
– |
!!$ * (uz_j(1) - 3.0d0*ct_j*xhat) ) |
1051 |
– |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( pot_term & |
1052 |
– |
!!$ * (uz_j(2) - 3.0d0*ct_j*yhat) ) |
1053 |
– |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( pot_term & |
1054 |
– |
!!$ * (uz_j(3) - 3.0d0*ct_j*zhat) ) |
1055 |
– |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*( pot_term & |
1056 |
– |
!!$ * (uz_i(1) - 3.0d0*ct_i*xhat) ) |
1057 |
– |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*( pot_term & |
1058 |
– |
!!$ * (uz_i(2) - 3.0d0*ct_i*yhat) ) |
1059 |
– |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*( pot_term & |
1060 |
– |
!!$ * (uz_i(3) - 3.0d0*ct_i*zhat) ) |
1061 |
– |
!!$ |
1062 |
– |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
888 |
|
if (summationMethod .eq. REACTION_FIELD) then |
889 |
|
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
890 |
|
preRF2*ct_ij ) |
967 |
|
|
968 |
|
if (i_is_Quadrupole) then |
969 |
|
if (j_is_Charge) then |
1145 |
– |
|
970 |
|
ri2 = riji * riji |
971 |
|
ri3 = ri2 * riji |
972 |
|
ri4 = ri2 * ri2 |
974 |
|
cy2 = cy_i * cy_i |
975 |
|
cz2 = cz_i * cz_i |
976 |
|
|
977 |
< |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
978 |
< |
!!$ pref = pre14 * q_j / 3.0_dp |
979 |
< |
!!$ vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
980 |
< |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
981 |
< |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
982 |
< |
!!$ vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
983 |
< |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
984 |
< |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
985 |
< |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
986 |
< |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
987 |
< |
!!$ |
988 |
< |
!!$ dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
989 |
< |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
990 |
< |
!!$ qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
991 |
< |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
992 |
< |
!!$ qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
993 |
< |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
994 |
< |
!!$ qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
995 |
< |
!!$ dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
996 |
< |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
997 |
< |
!!$ qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
998 |
< |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
999 |
< |
!!$ qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1000 |
< |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1001 |
< |
!!$ qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1002 |
< |
!!$ dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1003 |
< |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1004 |
< |
!!$ qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1005 |
< |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1006 |
< |
!!$ qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1007 |
< |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1008 |
< |
!!$ qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1185 |
< |
!!$ |
1186 |
< |
!!$ dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1187 |
< |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1188 |
< |
!!$ dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1189 |
< |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1190 |
< |
!!$ dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1191 |
< |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1192 |
< |
!!$ |
1193 |
< |
!!$ duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1194 |
< |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1195 |
< |
!!$ duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1196 |
< |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1197 |
< |
!!$ duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1198 |
< |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1199 |
< |
!!$ |
1200 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1201 |
< |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1202 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1203 |
< |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1204 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1205 |
< |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1206 |
< |
!!$ |
1207 |
< |
!!$ else |
1208 |
< |
pref = pre14 * q_j / 3.0_dp |
1209 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1210 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1211 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1212 |
< |
vpair = vpair + vterm |
1213 |
< |
epot = epot + sw*vterm |
1214 |
< |
|
1215 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1216 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1217 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1218 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1219 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1220 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1221 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1222 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1223 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1224 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1225 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1226 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1227 |
< |
|
1228 |
< |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1229 |
< |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1230 |
< |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1231 |
< |
|
1232 |
< |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1233 |
< |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1234 |
< |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1235 |
< |
|
1236 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1237 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1238 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1239 |
< |
!!$ endif |
977 |
> |
pref = pre14 * q_j / 3.0_dp |
978 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
979 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
980 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
981 |
> |
vpair = vpair + vterm |
982 |
> |
epot = epot + sw*vterm |
983 |
> |
|
984 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
985 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
986 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
987 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
988 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
989 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
990 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
991 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
992 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
993 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
994 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
995 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
996 |
> |
|
997 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
998 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
999 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1000 |
> |
|
1001 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1002 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1003 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1004 |
> |
|
1005 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1006 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1007 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1008 |
> |
|
1009 |
|
endif |
1010 |
|
endif |
1011 |
|
|
1166 |
|
|
1167 |
|
endif |
1168 |
|
|
1169 |
< |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
1169 |
> |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
1170 |
> |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
1171 |
|
if (ElectrostaticMap(atid1)%is_Charge) then |
1172 |
|
c1 = getCharge(atid1) |
1173 |
|
|