65 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
66 |
|
!! all were computed assuming distances are measured in angstroms |
67 |
|
!! Charge-Charge, assuming charges are measured in electrons |
68 |
< |
real(kind=dp), parameter :: pre11 = 332.0637778d0 |
68 |
> |
real(kind=dp), parameter :: pre11 = 332.0637778_dp |
69 |
|
!! Charge-Dipole, assuming charges are measured in electrons, and |
70 |
|
!! dipoles are measured in debyes |
71 |
< |
real(kind=dp), parameter :: pre12 = 69.13373d0 |
71 |
> |
real(kind=dp), parameter :: pre12 = 69.13373_dp |
72 |
|
!! Dipole-Dipole, assuming dipoles are measured in debyes |
73 |
< |
real(kind=dp), parameter :: pre22 = 14.39325d0 |
73 |
> |
real(kind=dp), parameter :: pre22 = 14.39325_dp |
74 |
|
!! Charge-Quadrupole, assuming charges are measured in electrons, and |
75 |
|
!! quadrupoles are measured in 10^-26 esu cm^2 |
76 |
|
!! This unit is also known affectionately as an esu centi-barn. |
77 |
< |
real(kind=dp), parameter :: pre14 = 69.13373d0 |
77 |
> |
real(kind=dp), parameter :: pre14 = 69.13373_dp |
78 |
|
|
79 |
< |
real(kind=dp), parameter :: zero = 0.0d0 |
79 |
> |
real(kind=dp), parameter :: zero = 0.0_dp |
80 |
|
|
81 |
|
!! number of points for electrostatic splines |
82 |
|
integer, parameter :: np = 100 |
119 |
|
real(kind=dp), save :: df0 = 0.0_DP |
120 |
|
type(cubicSpline), save :: f0spline |
121 |
|
logical, save :: haveElectroSpline = .false. |
122 |
< |
|
122 |
> |
real(kind=dp), save :: one_third = 1.0_DP / 3.0_DP |
123 |
|
|
124 |
|
#if defined(__IFC) || defined(__PGI) |
125 |
|
! error function for ifc version > 7. |
208 |
|
real( kind = dp ) :: dx, rmin, rval |
209 |
|
integer :: i |
210 |
|
|
211 |
< |
rmin = 0.0d0 |
211 |
> |
rmin = 0.0_dp |
212 |
|
|
213 |
|
dx = (defaultCutoff-rmin) / dble(np-1) |
214 |
|
|
439 |
|
call handleError("checkSummationMethod", "no Default Cutoff set!") |
440 |
|
endif |
441 |
|
|
442 |
< |
rcuti = 1.0d0 / defaultCutoff |
442 |
> |
rcuti = 1.0_dp / defaultCutoff |
443 |
|
rcuti2 = rcuti*rcuti |
444 |
|
rcuti3 = rcuti2*rcuti |
445 |
|
rcuti4 = rcuti2*rcuti2 |
454 |
|
endif |
455 |
|
|
456 |
|
constEXP = exp(-alpha2*defaultCutoff2) |
457 |
< |
invRootPi = 0.56418958354775628695d0 |
458 |
< |
alphaPi = 2.0d0*dampingAlpha*invRootPi |
457 |
> |
invRootPi = 0.56418958354775628695_dp |
458 |
> |
alphaPi = 2.0_dp*dampingAlpha*invRootPi |
459 |
|
f0c = derfc(dampingAlpha*defaultCutoff) |
460 |
|
f1c = alphaPi*defaultCutoff*constEXP + f0c |
461 |
< |
f2c = alphaPi*2.0d0*alpha2*constEXP |
462 |
< |
f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff |
461 |
> |
f2c = alphaPi*2.0_dp*alpha2*constEXP |
462 |
> |
f3c = alphaPi*2.0_dp*alpha2*constEXP*defaultCutoff2*defaultCutoff |
463 |
|
endif |
464 |
|
|
465 |
|
if (summationMethod .eq. REACTION_FIELD) then |
466 |
|
if (haveDielectric) then |
467 |
|
defaultCutoff2 = defaultCutoff*defaultCutoff |
468 |
< |
preRF = (dielectric-1.0d0) / & |
469 |
< |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
470 |
< |
preRF2 = 2.0d0*preRF |
468 |
> |
preRF = (dielectric-1.0_dp) / & |
469 |
> |
((2.0_dp*dielectric+1.0_dp)*defaultCutoff2*defaultCutoff) |
470 |
> |
preRF2 = 2.0_dp*preRF |
471 |
|
else |
472 |
|
call handleError("checkSummationMethod", "Dielectric not set") |
473 |
|
endif |
525 |
|
real (kind=dp) :: varEXP |
526 |
|
real (kind=dp) :: pot_term |
527 |
|
real (kind=dp) :: preVal, rfVal |
528 |
< |
real (kind=dp) :: f13, f134 |
528 |
> |
real (kind=dp) :: cti3, ctj3, ctidotj |
529 |
> |
real (kind=dp) :: ri7damp, ri5damp, prei3, prei4 |
530 |
> |
real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2 |
531 |
> |
real (kind=dp) :: xhatdot5, yhatdot5, zhatdot5 |
532 |
|
|
533 |
|
if (.not.summationMethodChecked) then |
534 |
|
call checkSummationMethod() |
544 |
|
|
545 |
|
!! some variables we'll need independent of electrostatic type: |
546 |
|
|
547 |
< |
riji = 1.0d0 / rij |
547 |
> |
riji = 1.0_dp / rij |
548 |
|
|
549 |
|
xhat = d(1) * riji |
550 |
|
yhat = d(2) * riji |
684 |
|
|
685 |
|
if (j_is_Charge) then |
686 |
|
if (screeningMethod .eq. DAMPED) then |
687 |
+ |
! assemble the damping variables |
688 |
|
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
689 |
|
f1 = -rij * df0 + f0 |
686 |
– |
!!$ f0 = derfc(dampingAlpha*rij) |
687 |
– |
!!$ varEXP = exp(-alpha2*rij*rij) |
688 |
– |
!!$ f1 = alphaPi*rij*varEXP + f0 |
690 |
|
endif |
691 |
|
|
692 |
|
preVal = pre11 * q_i * q_j |
706 |
|
rfVal = preRF*rij*rij |
707 |
|
vterm = preVal * ( riji + rfVal ) |
708 |
|
|
709 |
< |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
709 |
> |
dudr = sw * preVal * ( 2.0_dp*rfVal - riji )*riji |
710 |
|
|
711 |
|
else |
712 |
|
vterm = preVal * riji*f0 |
726 |
|
|
727 |
|
if (j_is_Dipole) then |
728 |
|
if (screeningMethod .eq. DAMPED) then |
729 |
+ |
! assemble the damping variables |
730 |
|
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
731 |
|
f1 = -rij * df0 + f0 |
732 |
< |
f3 = -2.0d0*alpha2*df0*rij*rij*rij |
731 |
< |
!!$ f0 = derfc(dampingAlpha*rij) |
732 |
< |
!!$ varEXP = exp(-alpha2*rij*rij) |
733 |
< |
!!$ f1 = alphaPi*rij*varEXP + f0 |
734 |
< |
!!$ f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
732 |
> |
f3 = -2.0_dp*alpha2*df0*rij*rij*rij |
733 |
|
endif |
734 |
|
|
735 |
|
pref = pre12 * q_i * mu_j |
742 |
|
vpair = vpair + vterm |
743 |
|
epot = epot + sw*vterm |
744 |
|
|
745 |
< |
!! this has a + sign in the () because the rij vector is |
748 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
749 |
< |
!! as the point dipole, which is atom j in this case. |
750 |
< |
|
751 |
< |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
745 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - & |
746 |
|
preRF2*uz_j(1) ) |
747 |
< |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
747 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - & |
748 |
|
preRF2*uz_j(2) ) |
749 |
< |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
749 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - & |
750 |
|
preRF2*uz_j(3) ) |
751 |
|
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
752 |
|
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
754 |
|
|
755 |
|
else |
756 |
|
if (j_is_SplitDipole) then |
757 |
< |
BigR = sqrt(r2 + 0.25d0 * d_j * d_j) |
758 |
< |
ri = 1.0d0 / BigR |
757 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
758 |
> |
ri = 1.0_dp / BigR |
759 |
|
scale = rij * ri |
760 |
|
else |
761 |
|
ri = riji |
762 |
< |
scale = 1.0d0 |
762 |
> |
scale = 1.0_dp |
763 |
|
endif |
764 |
|
|
765 |
|
ri2 = ri * ri |
767 |
|
sc2 = scale * scale |
768 |
|
|
769 |
|
pot_term = ri2 * scale * f1 |
770 |
< |
vterm = - pref * ct_j * pot_term |
770 |
> |
vterm = -pref * ct_j * pot_term |
771 |
|
vpair = vpair + vterm |
772 |
|
epot = epot + sw*vterm |
773 |
|
|
774 |
< |
!! this has a + sign in the () because the rij vector is |
775 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
782 |
< |
!! as the point dipole, which is atom j in this case. |
774 |
> |
prei3 = sw*pref*ri3 |
775 |
> |
ri5damp = 3.0_dp*f1 + f3 |
776 |
|
|
777 |
< |
dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - & |
778 |
< |
ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
779 |
< |
dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - & |
787 |
< |
ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
788 |
< |
dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - & |
789 |
< |
ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
777 |
> |
dudx = dudx - prei3 * ( uz_j(1)*f1 - ct_j*xhat*sc2*ri5damp ) |
778 |
> |
dudy = dudy - prei3 * ( uz_j(2)*f1 - ct_j*yhat*sc2*ri5damp ) |
779 |
> |
dudz = dudz - prei3 * ( uz_j(3)*f1 - ct_j*zhat*sc2*ri5damp ) |
780 |
|
|
781 |
|
duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat |
782 |
|
duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat |
787 |
|
|
788 |
|
if (j_is_Quadrupole) then |
789 |
|
if (screeningMethod .eq. DAMPED) then |
790 |
+ |
! assemble the damping variables |
791 |
|
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
801 |
– |
!!$ f0 = derfc(dampingAlpha*rij) |
802 |
– |
!!$ varEXP = exp(-alpha2*rij*rij) |
803 |
– |
!!$ f1 = alphaPi*rij*varEXP + f0 |
804 |
– |
!!$ f2 = alphaPi*2.0d0*alpha2*varEXP |
792 |
|
f1 = -rij * df0 + f0 |
793 |
< |
f2 = -2.0d0*alpha2*df0 |
794 |
< |
f3 = f2*rij*rij*rij |
795 |
< |
f4 = 2.0d0*alpha2*f2*rij |
793 |
> |
f2 = -2.0_dp*alpha2*df0 |
794 |
> |
f3 = f2*r2*rij |
795 |
> |
f4 = 0.4_dp*alpha2*f3*r2 |
796 |
|
endif |
797 |
+ |
ri5damp = f1 + f3*one_third |
798 |
+ |
ri7damp = ri5damp + f4 |
799 |
|
|
800 |
|
ri2 = riji * riji |
801 |
|
ri3 = ri2 * riji |
813 |
– |
ri4 = ri2 * ri2 |
802 |
|
cx2 = cx_j * cx_j |
803 |
|
cy2 = cy_j * cy_j |
804 |
|
cz2 = cz_j * cz_j |
805 |
|
|
806 |
< |
pref = pre14 * q_i / 3.0d0 |
807 |
< |
pot_term = ri3*(qxx_j * (3.0d0*cx2 - 1.0d0) + & |
808 |
< |
qyy_j * (3.0d0*cy2 - 1.0d0) + & |
809 |
< |
qzz_j * (3.0d0*cz2 - 1.0d0)) |
810 |
< |
vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2) |
806 |
> |
pref = pre14 * q_i * one_third |
807 |
> |
|
808 |
> |
pot_term = ri3*( qxx_j*(3.0_dp*cx2*ri5damp - f1) + & |
809 |
> |
qyy_j*(3.0_dp*cy2*ri5damp - f1) + & |
810 |
> |
qzz_j*(3.0_dp*cz2*ri5damp - f1) ) |
811 |
> |
vterm = pref * pot_term |
812 |
|
vpair = vpair + vterm |
813 |
|
epot = epot + sw*vterm |
814 |
< |
|
815 |
< |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
816 |
< |
sw*pref*ri4 * ( & |
817 |
< |
qxx_j*(2.0d0*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
818 |
< |
qyy_j*(2.0d0*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
819 |
< |
qzz_j*(2.0d0*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) & |
820 |
< |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
821 |
< |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
822 |
< |
sw*pref*ri4 * ( & |
823 |
< |
qxx_j*(2.0d0*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
824 |
< |
qyy_j*(2.0d0*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
825 |
< |
qzz_j*(2.0d0*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) & |
826 |
< |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
827 |
< |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
828 |
< |
sw*pref*ri4 * ( & |
829 |
< |
qxx_j*(2.0d0*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
830 |
< |
qyy_j*(2.0d0*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
831 |
< |
qzz_j*(2.0d0*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) & |
832 |
< |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
833 |
< |
|
834 |
< |
dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*xhat) & |
835 |
< |
* (3.0d0*f1 + f3) ) |
836 |
< |
dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*yhat) & |
848 |
< |
* (3.0d0*f1 + f3) ) |
849 |
< |
dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*zhat) & |
850 |
< |
* (3.0d0*f1 + f3) ) |
851 |
< |
|
852 |
< |
duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*xhat) & |
853 |
< |
* (3.0d0*f1 + f3) ) |
854 |
< |
duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*yhat) & |
855 |
< |
* (3.0d0*f1 + f3) ) |
856 |
< |
duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*zhat) & |
857 |
< |
* (3.0d0*f1 + f3) ) |
814 |
> |
|
815 |
> |
! precompute variables for convenience (and obfuscation unfortunatly) |
816 |
> |
prei3 = 3.0_dp*sw*pref*ri3 |
817 |
> |
prei4 = prei3*riji |
818 |
> |
xhatdot2 = xhat*2.0_dp * ri5damp |
819 |
> |
yhatdot2 = yhat*2.0_dp * ri5damp |
820 |
> |
zhatdot2 = zhat*2.0_dp * ri5damp |
821 |
> |
xhatdot5 = xhat*5.0_dp * ri7damp |
822 |
> |
yhatdot5 = yhat*5.0_dp * ri7damp |
823 |
> |
zhatdot5 = zhat*5.0_dp * ri7damp |
824 |
> |
|
825 |
> |
dudx = dudx - prei4 * ( & |
826 |
> |
qxx_j*(cx2*xhatdot5 - (2.0_dp*cx_j*ux_j(1) + xhat)*ri5damp) + & |
827 |
> |
qyy_j*(cy2*xhatdot5 - (2.0_dp*cy_j*uy_j(1) + xhat)*ri5damp) + & |
828 |
> |
qzz_j*(cz2*xhatdot5 - (2.0_dp*cz_j*uz_j(1) + xhat)*ri5damp) ) |
829 |
> |
dudy = dudy - prei4 * ( & |
830 |
> |
qxx_j*(cx2*yhatdot5 - (2.0_dp*cx_j*ux_j(2) + yhat)*ri5damp) + & |
831 |
> |
qyy_j*(cy2*yhatdot5 - (2.0_dp*cy_j*uy_j(2) + yhat)*ri5damp) + & |
832 |
> |
qzz_j*(cz2*yhatdot5 - (2.0_dp*cz_j*uz_j(2) + yhat)*ri5damp) ) |
833 |
> |
dudz = dudz - prei4 * ( & |
834 |
> |
qxx_j*(cx2*zhatdot5 - (2.0_dp*cx_j*ux_j(3) + zhat)*ri5damp) + & |
835 |
> |
qyy_j*(cy2*zhatdot5 - (2.0_dp*cy_j*uy_j(3) + zhat)*ri5damp) + & |
836 |
> |
qzz_j*(cz2*zhatdot5 - (2.0_dp*cz_j*uz_j(3) + zhat)*ri5damp) ) |
837 |
|
|
838 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*xhat) & |
839 |
< |
* (3.0d0*f1 + f3) ) |
840 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*yhat) & |
841 |
< |
* (3.0d0*f1 + f3) ) |
842 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*zhat) & |
843 |
< |
* (3.0d0*f1 + f3) ) |
838 |
> |
dudux_j(1) = dudux_j(1) + prei3*(qxx_j*cx_j*xhatdot2) |
839 |
> |
dudux_j(2) = dudux_j(2) + prei3*(qxx_j*cx_j*yhatdot2) |
840 |
> |
dudux_j(3) = dudux_j(3) + prei3*(qxx_j*cx_j*zhatdot2) |
841 |
> |
|
842 |
> |
duduy_j(1) = duduy_j(1) + prei3*(qyy_j*cy_j*xhatdot2) |
843 |
> |
duduy_j(2) = duduy_j(2) + prei3*(qyy_j*cy_j*yhatdot2) |
844 |
> |
duduy_j(3) = duduy_j(3) + prei3*(qyy_j*cy_j*zhatdot2) |
845 |
> |
|
846 |
> |
duduz_j(1) = duduz_j(1) + prei3*(qzz_j*cz_j*xhatdot2) |
847 |
> |
duduz_j(2) = duduz_j(2) + prei3*(qzz_j*cz_j*yhatdot2) |
848 |
> |
duduz_j(3) = duduz_j(3) + prei3*(qzz_j*cz_j*zhatdot2) |
849 |
> |
|
850 |
|
|
851 |
|
endif |
852 |
|
endif |
855 |
|
|
856 |
|
if (j_is_Charge) then |
857 |
|
if (screeningMethod .eq. DAMPED) then |
858 |
+ |
! assemble the damping variables |
859 |
|
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
860 |
|
f1 = -rij * df0 + f0 |
861 |
< |
f3 = -2.0d0*alpha2*df0*rij*rij*rij |
876 |
< |
!!$ f0 = derfc(dampingAlpha*rij) |
877 |
< |
!!$ varEXP = exp(-alpha2*rij*rij) |
878 |
< |
!!$ f1 = alphaPi*rij*varEXP + f0 |
879 |
< |
!!$ f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
861 |
> |
f3 = -2.0_dp*alpha2*df0*r2*rij |
862 |
|
endif |
863 |
|
|
864 |
|
pref = pre12 * q_j * mu_i |
865 |
|
|
866 |
< |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
885 |
< |
ri2 = riji * riji |
886 |
< |
ri3 = ri2 * riji |
887 |
< |
|
888 |
< |
pot_term = ri2*f1 - rcuti2*f1c |
889 |
< |
vterm = pref * ct_i * pot_term |
890 |
< |
vpair = vpair + vterm |
891 |
< |
epot = epot + sw*vterm |
892 |
< |
|
893 |
< |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) ) |
894 |
< |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) ) |
895 |
< |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) ) |
896 |
< |
|
897 |
< |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
898 |
< |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
899 |
< |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
866 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
867 |
|
|
901 |
– |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
868 |
|
ri2 = riji * riji |
869 |
|
ri3 = ri2 * riji |
870 |
|
|
905 |
– |
!! might need a -(f1c-f0c) or dct_i/dr in the derivative term... |
906 |
– |
pot_term = ri2*f1 - rcuti2*f1c + & |
907 |
– |
(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff ) |
908 |
– |
vterm = pref * ct_i * pot_term |
909 |
– |
vpair = vpair + vterm |
910 |
– |
epot = epot + sw*vterm |
911 |
– |
|
912 |
– |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) & |
913 |
– |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
914 |
– |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) & |
915 |
– |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
916 |
– |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) & |
917 |
– |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
918 |
– |
|
919 |
– |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
920 |
– |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
921 |
– |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
922 |
– |
|
923 |
– |
elseif (summationMethod .eq. REACTION_FIELD) then |
924 |
– |
ri2 = riji * riji |
925 |
– |
ri3 = ri2 * riji |
926 |
– |
|
871 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
872 |
|
vpair = vpair + vterm |
873 |
|
epot = epot + sw*vterm |
874 |
|
|
875 |
< |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
875 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - & |
876 |
|
preRF2*uz_i(1) ) |
877 |
< |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
877 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - & |
878 |
|
preRF2*uz_i(2) ) |
879 |
< |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
879 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - & |
880 |
|
preRF2*uz_i(3) ) |
881 |
|
|
882 |
|
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
885 |
|
|
886 |
|
else |
887 |
|
if (i_is_SplitDipole) then |
888 |
< |
BigR = sqrt(r2 + 0.25d0 * d_i * d_i) |
889 |
< |
ri = 1.0d0 / BigR |
888 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
889 |
> |
ri = 1.0_dp / BigR |
890 |
|
scale = rij * ri |
891 |
|
else |
892 |
|
ri = riji |
893 |
< |
scale = 1.0d0 |
893 |
> |
scale = 1.0_dp |
894 |
|
endif |
895 |
|
|
896 |
|
ri2 = ri * ri |
902 |
|
vpair = vpair + vterm |
903 |
|
epot = epot + sw*vterm |
904 |
|
|
905 |
< |
dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - & |
906 |
< |
ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
963 |
< |
dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - & |
964 |
< |
ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
965 |
< |
dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - & |
966 |
< |
ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
905 |
> |
prei3 = sw*pref*ri3 |
906 |
> |
ri5damp = 3.0_dp*f1 + f3 |
907 |
|
|
908 |
+ |
dudx = dudx + prei3 * ( uz_i(1)*f1 - ct_i*xhat*sc2*ri5damp ) |
909 |
+ |
dudy = dudy + prei3 * ( uz_i(2)*f1 - ct_i*yhat*sc2*ri5damp ) |
910 |
+ |
dudz = dudz + prei3 * ( uz_i(3)*f1 - ct_i*zhat*sc2*ri5damp ) |
911 |
+ |
|
912 |
|
duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat |
913 |
|
duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat |
914 |
|
duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat |
915 |
+ |
|
916 |
|
endif |
917 |
|
endif |
918 |
|
|
919 |
|
if (j_is_Dipole) then |
920 |
< |
if (screeningMethod .eq. DAMPED) then |
921 |
< |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
922 |
< |
!!$ f0 = derfc(dampingAlpha*rij) |
923 |
< |
!!$ varEXP = exp(-alpha2*rij*rij) |
924 |
< |
!!$ f1 = alphaPi*rij*varEXP + f0 |
925 |
< |
!!$ f2 = alphaPi*2.0d0*alpha2*varEXP |
926 |
< |
f1 = -rij * df0 + f0 |
927 |
< |
f2 = -2.0d0*alpha2*df0 |
983 |
< |
f3 = f2*rij*rij*rij |
984 |
< |
f4 = 2.0d0*alpha2*f3*rij*rij |
985 |
< |
endif |
920 |
> |
!!$ if (screeningMethod .eq. DAMPED) then |
921 |
> |
!!$ ! assemble the damping variables |
922 |
> |
!!$ call lookupUniformSpline1d(f0spline, rij, f0, df0) |
923 |
> |
!!$ f1 = -rij * df0 + f0 |
924 |
> |
!!$ f2 = -2.0_dp*alpha2*df0 |
925 |
> |
!!$ f3 = f2*r2*rij |
926 |
> |
!!$ f4 = 0.4_dp*alpha2*f3*r2 |
927 |
> |
!!$ endif |
928 |
|
|
929 |
|
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
930 |
|
|
935 |
|
pref = pre22 * mu_i * mu_j |
936 |
|
|
937 |
|
if (summationMethod .eq. REACTION_FIELD) then |
938 |
< |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
938 |
> |
vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - & |
939 |
|
preRF2*ct_ij ) |
940 |
|
vpair = vpair + vterm |
941 |
|
epot = epot + sw*vterm |
942 |
|
|
943 |
< |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
943 |
> |
a1 = 5.0_dp * ct_i * ct_j - ct_ij |
944 |
|
|
945 |
< |
dudx = dudx + sw*pref*3.0d0*ri4 & |
945 |
> |
dudx = dudx + sw*pref*3.0_dp*ri4 & |
946 |
|
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
947 |
< |
dudy = dudy + sw*pref*3.0d0*ri4 & |
947 |
> |
dudy = dudy + sw*pref*3.0_dp*ri4 & |
948 |
|
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
949 |
< |
dudz = dudz + sw*pref*3.0d0*ri4 & |
949 |
> |
dudz = dudz + sw*pref*3.0_dp*ri4 & |
950 |
|
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
951 |
|
|
952 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
952 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
953 |
|
- preRF2*uz_j(1)) |
954 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
954 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
955 |
|
- preRF2*uz_j(2)) |
956 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
956 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
957 |
|
- preRF2*uz_j(3)) |
958 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
958 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
959 |
|
- preRF2*uz_i(1)) |
960 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
960 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
961 |
|
- preRF2*uz_i(2)) |
962 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
962 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
963 |
|
- preRF2*uz_i(3)) |
964 |
|
|
965 |
|
else |
966 |
|
if (i_is_SplitDipole) then |
967 |
|
if (j_is_SplitDipole) then |
968 |
< |
BigR = sqrt(r2 + 0.25d0 * d_i * d_i + 0.25d0 * d_j * d_j) |
968 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
969 |
|
else |
970 |
< |
BigR = sqrt(r2 + 0.25d0 * d_i * d_i) |
970 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
971 |
|
endif |
972 |
< |
ri = 1.0d0 / BigR |
972 |
> |
ri = 1.0_dp / BigR |
973 |
|
scale = rij * ri |
974 |
|
else |
975 |
|
if (j_is_SplitDipole) then |
976 |
< |
BigR = sqrt(r2 + 0.25d0 * d_j * d_j) |
977 |
< |
ri = 1.0d0 / BigR |
976 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
977 |
> |
ri = 1.0_dp / BigR |
978 |
|
scale = rij * ri |
979 |
|
else |
980 |
|
ri = riji |
981 |
< |
scale = 1.0d0 |
981 |
> |
scale = 1.0_dp |
982 |
|
endif |
983 |
|
endif |
984 |
|
|
985 |
|
sc2 = scale * scale |
986 |
|
|
987 |
< |
pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
988 |
< |
vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 ) |
987 |
> |
pot_term = (ct_ij - 3.0_dp * ct_i * ct_j * sc2) |
988 |
> |
!!$ vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j * sc2)*f2 ) |
989 |
> |
vterm = pref * ri3 * pot_term |
990 |
|
vpair = vpair + vterm |
991 |
|
epot = epot + sw*vterm |
992 |
|
|
993 |
< |
f13 = f1+f3 |
994 |
< |
f134 = f13 + f4 |
995 |
< |
|
996 |
< |
!!$ dudx = dudx + sw*pref * ( ri4*scale*( & |
997 |
< |
!!$ 3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 & |
998 |
< |
!!$ - pot_term*f3) & |
999 |
< |
!!$ + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 & |
1000 |
< |
!!$ + (ct_i * ct_j)*f4 ) |
1001 |
< |
!!$ dudy = dudy + sw*pref * ( ri4*scale*( & |
1002 |
< |
!!$ 3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 & |
1003 |
< |
!!$ - pot_term*f3) & |
1061 |
< |
!!$ + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 & |
1062 |
< |
!!$ + (ct_i * ct_j)*f4 ) |
1063 |
< |
!!$ dudz = dudz + sw*pref * ( ri4*scale*( & |
1064 |
< |
!!$ 3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 & |
1065 |
< |
!!$ - pot_term*f3) & |
1066 |
< |
!!$ + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 & |
1067 |
< |
!!$ + (ct_i * ct_j)*f4 ) |
993 |
> |
! precompute variables for convenience (and obfuscation |
994 |
> |
! unfortunatly) |
995 |
> |
!!$ ri5damp = f1 + f3*one_third |
996 |
> |
!!$ ri7damp = 5.0_dp*(ri5damp + f4) |
997 |
> |
prei3 = sw*pref*ri3 |
998 |
> |
prei4 = 3.0_dp*sw*pref*ri4*scale |
999 |
> |
!!$ cti3 = 3.0_dp*ct_i*sc2*ri5damp |
1000 |
> |
!!$ ctj3 = 3.0_dp*ct_j*sc2*ri5damp |
1001 |
> |
cti3 = 3.0_dp*ct_i*sc2 |
1002 |
> |
ctj3 = 3.0_dp*ct_j*sc2 |
1003 |
> |
ctidotj = ct_i * ct_j * sc2 |
1004 |
|
|
1005 |
< |
dudx = dudx + sw*pref * ( ri4*scale*( & |
1006 |
< |
15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - & |
1007 |
< |
3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) ) |
1008 |
< |
dudy = dudy + sw*pref * ( ri4*scale*( & |
1009 |
< |
15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - & |
1010 |
< |
3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) ) |
1011 |
< |
dudz = dudz + sw*pref * ( ri4*scale*( & |
1012 |
< |
15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - & |
1013 |
< |
3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) ) |
1005 |
> |
dudx = dudx + prei4 * ( 5.0_dp*ctidotj*xhat - & |
1006 |
> |
(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat) ) |
1007 |
> |
dudy = dudy + prei4 * ( 5.0_dp*ctidotj*yhat - & |
1008 |
> |
(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat) ) |
1009 |
> |
dudz = dudz + prei4 * ( 5.0_dp*ctidotj*zhat - & |
1010 |
> |
(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat) ) |
1011 |
> |
|
1012 |
> |
duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1) - ctj3*xhat ) |
1013 |
> |
duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2) - ctj3*yhat ) |
1014 |
> |
duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3) - ctj3*zhat ) |
1015 |
|
|
1016 |
< |
duduz_i(1) = duduz_i(1) + sw*pref * & |
1017 |
< |
( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 ) |
1018 |
< |
duduz_i(2) = duduz_i(2) + sw*pref * & |
1019 |
< |
( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 ) |
1020 |
< |
duduz_i(3) = duduz_i(3) + sw*pref * & |
1021 |
< |
( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 ) |
1022 |
< |
|
1023 |
< |
duduz_j(1) = duduz_j(1) + sw*pref * & |
1024 |
< |
( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 ) |
1025 |
< |
duduz_j(2) = duduz_j(2) + sw*pref * & |
1026 |
< |
( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 ) |
1027 |
< |
duduz_j(3) = duduz_j(3) + sw*pref * & |
1028 |
< |
( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 ) |
1016 |
> |
duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1) - cti3*xhat ) |
1017 |
> |
duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2) - cti3*yhat ) |
1018 |
> |
duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3) - cti3*zhat ) |
1019 |
> |
|
1020 |
> |
!!$ dudx = dudx + prei4 * ( ctidotj*xhat*ri7damp - & |
1021 |
> |
!!$ (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*ri5damp ) |
1022 |
> |
!!$ dudy = dudy + prei4 * ( ctidotj*yhat*ri7damp - & |
1023 |
> |
!!$ (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*ri5damp ) |
1024 |
> |
!!$ dudz = dudz + prei4 * ( ctidotj*zhat*ri7damp - & |
1025 |
> |
!!$ (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*ri5damp ) |
1026 |
> |
!!$ |
1027 |
> |
!!$ duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1)*f1 - ctj3*xhat ) |
1028 |
> |
!!$ duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2)*f1 - ctj3*yhat ) |
1029 |
> |
!!$ duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3)*f1 - ctj3*zhat ) |
1030 |
> |
!!$ |
1031 |
> |
!!$ duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1)*f1 - cti3*xhat ) |
1032 |
> |
!!$ duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2)*f1 - cti3*yhat ) |
1033 |
> |
!!$ duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3)*f1 - cti3*zhat ) |
1034 |
> |
|
1035 |
|
endif |
1036 |
|
endif |
1037 |
|
endif |
1039 |
|
if (i_is_Quadrupole) then |
1040 |
|
if (j_is_Charge) then |
1041 |
|
if (screeningMethod .eq. DAMPED) then |
1042 |
+ |
! assemble the damping variables |
1043 |
|
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
1100 |
– |
!!$ f0 = derfc(dampingAlpha*rij) |
1101 |
– |
!!$ varEXP = exp(-alpha2*rij*rij) |
1102 |
– |
!!$ f1 = alphaPi*rij*varEXP + f0 |
1103 |
– |
!!$ f2 = alphaPi*2.0d0*alpha2*varEXP |
1044 |
|
f1 = -rij * df0 + f0 |
1045 |
< |
f2 = -2.0d0*alpha2*df0 |
1046 |
< |
f3 = f2*rij*rij*rij |
1047 |
< |
f4 = 2.0d0*alpha2*f2*rij |
1045 |
> |
f2 = -2.0_dp*alpha2*df0 |
1046 |
> |
f3 = f2*r2*rij |
1047 |
> |
f4 = 0.4_dp*alpha2*f3*r2 |
1048 |
|
endif |
1049 |
+ |
ri5damp = f1 + f3*one_third |
1050 |
+ |
ri7damp = ri5damp + f4 |
1051 |
|
|
1052 |
|
ri2 = riji * riji |
1053 |
|
ri3 = ri2 * riji |
1056 |
|
cy2 = cy_i * cy_i |
1057 |
|
cz2 = cz_i * cz_i |
1058 |
|
|
1059 |
< |
pref = pre14 * q_j / 3.0d0 |
1060 |
< |
pot_term = ri3 * (qxx_i * (3.0d0*cx2 - 1.0d0) + & |
1061 |
< |
qyy_i * (3.0d0*cy2 - 1.0d0) + & |
1062 |
< |
qzz_i * (3.0d0*cz2 - 1.0d0)) |
1063 |
< |
vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2) |
1059 |
> |
pref = pre14 * q_j * one_third |
1060 |
> |
|
1061 |
> |
pot_term = ri3 * ( qxx_i * (3.0_dp*cx2*ri5damp - f1) + & |
1062 |
> |
qyy_i * (3.0_dp*cy2*ri5damp - f1) + & |
1063 |
> |
qzz_i * (3.0_dp*cz2*ri5damp - f1) ) |
1064 |
> |
|
1065 |
> |
vterm = pref * pot_term |
1066 |
|
vpair = vpair + vterm |
1067 |
|
epot = epot + sw*vterm |
1068 |
+ |
|
1069 |
+ |
! precompute variables for convenience (and obfuscation unfortunatly) |
1070 |
+ |
prei3 = 3.0_dp*sw*pref*ri3 |
1071 |
+ |
prei4 = prei3*riji |
1072 |
+ |
xhatdot2 = xhat*2.0_dp * ri5damp |
1073 |
+ |
yhatdot2 = yhat*2.0_dp * ri5damp |
1074 |
+ |
zhatdot2 = zhat*2.0_dp * ri5damp |
1075 |
+ |
xhatdot5 = xhat*5.0_dp * ri7damp |
1076 |
+ |
yhatdot5 = yhat*5.0_dp * ri7damp |
1077 |
+ |
zhatdot5 = zhat*5.0_dp * ri7damp |
1078 |
+ |
|
1079 |
+ |
dudx = dudx - prei4 * ( & |
1080 |
+ |
qxx_i*(cx2*xhatdot5 - (2.0_dp*cx_i*ux_i(1) + xhat)*ri5damp) + & |
1081 |
+ |
qyy_i*(cy2*xhatdot5 - (2.0_dp*cy_i*uy_i(1) + xhat)*ri5damp) + & |
1082 |
+ |
qzz_i*(cz2*xhatdot5 - (2.0_dp*cz_i*uz_i(1) + xhat)*ri5damp) ) |
1083 |
+ |
dudy = dudy - prei4 * ( & |
1084 |
+ |
qxx_i*(cx2*yhatdot5 - (2.0_dp*cx_i*ux_i(2) + yhat)*ri5damp) + & |
1085 |
+ |
qyy_i*(cy2*yhatdot5 - (2.0_dp*cy_i*uy_i(2) + yhat)*ri5damp) + & |
1086 |
+ |
qzz_i*(cz2*yhatdot5 - (2.0_dp*cz_i*uz_i(2) + yhat)*ri5damp) ) |
1087 |
+ |
dudz = dudz - prei4 * ( & |
1088 |
+ |
qxx_i*(cx2*zhatdot5 - (2.0_dp*cx_i*ux_i(3) + zhat)*ri5damp) + & |
1089 |
+ |
qyy_i*(cy2*zhatdot5 - (2.0_dp*cy_i*uy_i(3) + zhat)*ri5damp) + & |
1090 |
+ |
qzz_i*(cz2*zhatdot5 - (2.0_dp*cz_i*uz_i(3) + zhat)*ri5damp) ) |
1091 |
|
|
1092 |
< |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
1093 |
< |
sw*pref*ri4 * ( & |
1094 |
< |
qxx_i*(2.0d0*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
1128 |
< |
qyy_i*(2.0d0*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
1129 |
< |
qzz_i*(2.0d0*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) & |
1130 |
< |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1131 |
< |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
1132 |
< |
sw*pref*ri4 * ( & |
1133 |
< |
qxx_i*(2.0d0*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
1134 |
< |
qyy_i*(2.0d0*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
1135 |
< |
qzz_i*(2.0d0*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) & |
1136 |
< |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1137 |
< |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
1138 |
< |
sw*pref*ri4 * ( & |
1139 |
< |
qxx_i*(2.0d0*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
1140 |
< |
qyy_i*(2.0d0*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
1141 |
< |
qzz_i*(2.0d0*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) & |
1142 |
< |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1092 |
> |
dudux_i(1) = dudux_i(1) + prei3*(qxx_i*cx_i*xhatdot2) |
1093 |
> |
dudux_i(2) = dudux_i(2) + prei3*(qxx_i*cx_i*yhatdot2) |
1094 |
> |
dudux_i(3) = dudux_i(3) + prei3*(qxx_i*cx_i*zhatdot2) |
1095 |
|
|
1096 |
< |
dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*xhat) & |
1097 |
< |
* (3.0d0*f1 + f3) ) |
1098 |
< |
dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*yhat) & |
1147 |
< |
* (3.0d0*f1 + f3) ) |
1148 |
< |
dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*zhat) & |
1149 |
< |
* (3.0d0*f1 + f3) ) |
1096 |
> |
duduy_i(1) = duduy_i(1) + prei3*(qyy_i*cy_i*xhatdot2) |
1097 |
> |
duduy_i(2) = duduy_i(2) + prei3*(qyy_i*cy_i*yhatdot2) |
1098 |
> |
duduy_i(3) = duduy_i(3) + prei3*(qyy_i*cy_i*zhatdot2) |
1099 |
|
|
1100 |
< |
duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*xhat) & |
1101 |
< |
* (3.0d0*f1 + f3) ) |
1102 |
< |
duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*yhat) & |
1154 |
< |
* (3.0d0*f1 + f3) ) |
1155 |
< |
duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*zhat) & |
1156 |
< |
* (3.0d0*f1 + f3) ) |
1157 |
< |
|
1158 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*xhat) & |
1159 |
< |
* (3.0d0*f1 + f3) ) |
1160 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*yhat) & |
1161 |
< |
* (3.0d0*f1 + f3) ) |
1162 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*zhat) & |
1163 |
< |
* (3.0d0*f1 + f3) ) |
1164 |
< |
|
1100 |
> |
duduz_i(1) = duduz_i(1) + prei3*(qzz_i*cz_i*xhatdot2) |
1101 |
> |
duduz_i(2) = duduz_i(2) + prei3*(qzz_i*cz_i*yhatdot2) |
1102 |
> |
duduz_i(3) = duduz_i(3) + prei3*(qzz_i*cz_i*zhatdot2) |
1103 |
|
endif |
1104 |
|
endif |
1105 |
|
|
1106 |
|
|
1107 |
|
if (do_pot) then |
1108 |
|
#ifdef IS_MPI |
1109 |
< |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1110 |
< |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1109 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot |
1110 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot |
1111 |
|
#else |
1112 |
|
pot = pot + epot |
1113 |
|
#endif |
1240 |
|
mu1 = getDipoleMoment(atid1) |
1241 |
|
|
1242 |
|
preVal = pre22 * preRF2 * mu1*mu1 |
1243 |
< |
mypot = mypot - 0.5d0*preVal |
1243 |
> |
mypot = mypot - 0.5_dp*preVal |
1244 |
|
|
1245 |
|
! The self-correction term adds into the reaction field vector |
1246 |
|
|
1266 |
|
c1 = getCharge(atid1) |
1267 |
|
|
1268 |
|
if (screeningMethod .eq. DAMPED) then |
1269 |
< |
mypot = mypot - (f0c * rcuti * 0.5d0 + & |
1269 |
> |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1270 |
|
dampingAlpha*invRootPi) * c1 * c1 |
1271 |
|
|
1272 |
|
else |
1273 |
< |
mypot = mypot - (rcuti * 0.5d0 * c1 * c1) |
1273 |
> |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1274 |
|
|
1275 |
|
endif |
1276 |
|
endif |
1314 |
|
dudy = zero |
1315 |
|
dudz = zero |
1316 |
|
|
1317 |
< |
riji = 1.0d0/rij |
1317 |
> |
riji = 1.0_dp/rij |
1318 |
|
|
1319 |
|
xhat = d(1) * riji |
1320 |
|
yhat = d(2) * riji |
1338 |
|
|
1339 |
|
myPot = myPot + sw*vterm |
1340 |
|
|
1341 |
< |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1341 |
> |
dudr = sw*preVal * 2.0_dp*rfVal*riji |
1342 |
|
|
1343 |
|
dudx = dudx + dudr * xhat |
1344 |
|
dudy = dudy + dudr * yhat |
1359 |
|
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1360 |
|
myPot = myPot + sw*vterm |
1361 |
|
|
1362 |
< |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1362 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
1363 |
|
- preRF2*uz_j(1) ) |
1364 |
< |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1364 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
1365 |
|
- preRF2*uz_j(2) ) |
1366 |
< |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1366 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
1367 |
|
- preRF2*uz_j(3) ) |
1368 |
|
|
1369 |
|
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1385 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1386 |
|
myPot = myPot + sw*vterm |
1387 |
|
|
1388 |
< |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1388 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
1389 |
|
- preRF2*uz_i(1) ) |
1390 |
< |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1390 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
1391 |
|
- preRF2*uz_i(2) ) |
1392 |
< |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1392 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
1393 |
|
- preRF2*uz_i(3) ) |
1394 |
|
|
1395 |
|
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |