58 |
|
#define __FORTRAN90 |
59 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
60 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
61 |
< |
#include "UseTheForce/DarkSide/fScreeningMethod.h" |
61 |
> |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
62 |
|
|
63 |
|
|
64 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
75 |
|
!! This unit is also known affectionately as an esu centi-barn. |
76 |
|
real(kind=dp), parameter :: pre14 = 69.13373_dp |
77 |
|
|
78 |
< |
!! variables to handle different summation methods for long-range electrostatics: |
78 |
> |
!! variables to handle different summation methods for long-range |
79 |
> |
!! electrostatics: |
80 |
|
integer, save :: summationMethod = NONE |
81 |
|
integer, save :: screeningMethod = UNDAMPED |
82 |
|
logical, save :: summationMethodChecked = .false. |
84 |
|
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
85 |
|
logical, save :: haveDefaultCutoff = .false. |
86 |
|
real(kind=DP), save :: dampingAlpha = 0.0_DP |
87 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
88 |
|
logical, save :: haveDampingAlpha = .false. |
89 |
|
real(kind=DP), save :: dielectric = 1.0_DP |
90 |
|
logical, save :: haveDielectric = .false. |
89 |
– |
real(kind=DP), save :: constERFC = 0.0_DP |
91 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
92 |
|
real(kind=dp), save :: rcuti = 0.0_DP |
93 |
|
real(kind=dp), save :: rcuti2 = 0.0_DP |
100 |
|
real(kind=dp), save :: rrfsq = 1.0_DP |
101 |
|
real(kind=dp), save :: preRF = 0.0_DP |
102 |
|
real(kind=dp), save :: preRF2 = 0.0_DP |
103 |
< |
|
103 |
> |
real(kind=dp), save :: f0 = 1.0_DP |
104 |
> |
real(kind=dp), save :: f1 = 1.0_DP |
105 |
> |
real(kind=dp), save :: f2 = 0.0_DP |
106 |
> |
real(kind=dp), save :: f0c = 1.0_DP |
107 |
> |
real(kind=dp), save :: f1c = 1.0_DP |
108 |
> |
real(kind=dp), save :: f2c = 0.0_DP |
109 |
> |
|
110 |
|
#ifdef __IFC |
111 |
|
! error function for ifc version > 7. |
112 |
|
double precision, external :: derfc |
174 |
|
subroutine setDampingAlpha(thisAlpha) |
175 |
|
real(kind=dp), intent(in) :: thisAlpha |
176 |
|
dampingAlpha = thisAlpha |
177 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
178 |
|
haveDampingAlpha = .true. |
179 |
|
end subroutine setDampingAlpha |
180 |
|
|
414 |
|
call handleError("checkSummationMethod", "no Default Cutoff set!") |
415 |
|
endif |
416 |
|
|
417 |
< |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
410 |
< |
constERFC = derfc(dampingAlpha*defaultCutoff) |
417 |
> |
constEXP = exp(-alpha2*defaultCutoff*defaultCutoff) |
418 |
|
invRootPi = 0.56418958354775628695d0 |
419 |
< |
alphaPi = 2*dampingAlpha*invRootPi |
420 |
< |
|
419 |
> |
alphaPi = 2.0d0*dampingAlpha*invRootPi |
420 |
> |
f0c = derfc(dampingAlpha*defaultCutoff) |
421 |
> |
f1c = alphaPi*defaultCutoff*constEXP + f0c |
422 |
> |
f2c = alphaPi*2.0d0*alpha2*constEXP*rcuti2 |
423 |
> |
|
424 |
|
endif |
425 |
|
|
426 |
|
if (summationMethod .eq. REACTION_FIELD) then |
438 |
|
summationMethodChecked = .true. |
439 |
|
end subroutine checkSummationMethod |
440 |
|
|
441 |
< |
!!$ |
432 |
< |
!!$ subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
433 |
< |
!!$ vpair, fpair, pot, eFrame, f, t, do_pot) |
441 |
> |
|
442 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
443 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, fstrs) |
443 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
444 |
|
|
445 |
|
logical, intent(in) :: do_pot |
446 |
|
|
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 |
446 |
– |
real(kind=dp), intent(inout), dimension(3) :: fstrs |
454 |
|
|
455 |
|
real( kind = dp ) :: pot |
456 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
473 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
474 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
475 |
|
real (kind=dp) :: cx2, cy2, cz2 |
476 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
476 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
477 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
478 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
479 |
|
real (kind=dp) :: xhat, yhat, zhat |
480 |
|
real (kind=dp) :: dudx, dudy, dudz |
481 |
|
real (kind=dp) :: scale, sc2, bigR |
482 |
< |
real (kind=dp) :: varERFC, varEXP |
483 |
< |
real (kind=dp) :: limScale |
482 |
> |
real (kind=dp) :: varEXP |
483 |
> |
real (kind=dp) :: pot_term |
484 |
|
real (kind=dp) :: preVal, rfVal |
485 |
|
|
486 |
|
if (.not.allocated(ElectrostaticMap)) then |
646 |
|
if (i_is_Charge) then |
647 |
|
|
648 |
|
if (j_is_Charge) then |
649 |
< |
|
650 |
< |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
651 |
< |
|
652 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
653 |
< |
vpair = vpair + vterm |
647 |
< |
epot = epot + sw*vterm |
648 |
< |
|
649 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji) |
650 |
< |
|
651 |
< |
dudx = dudx + dudr * xhat |
652 |
< |
dudy = dudy + dudr * yhat |
653 |
< |
dudz = dudz + dudr * zhat |
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 |
< |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
656 |
< |
!!$ varERFC = derfc(dampingAlpha*rij) |
657 |
< |
!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
658 |
< |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
659 |
< |
!!$ vpair = vpair + vterm |
660 |
< |
!!$ epot = epot + sw*vterm |
661 |
< |
!!$ |
662 |
< |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
663 |
< |
!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
664 |
< |
!!$! + alphaPi*constEXP*rcuti)) ) |
665 |
< |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
666 |
< |
!!$ + alphaPi*varEXP*riji) |
667 |
< |
!!$ |
668 |
< |
!!$ dudx = dudx + dudr * xhat |
669 |
< |
!!$ dudy = dudy + dudr * yhat |
670 |
< |
!!$ dudz = dudz + dudr * zhat |
655 |
> |
preVal = pre11 * q_i * q_j |
656 |
|
|
657 |
+ |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
658 |
+ |
vterm = preVal * (riji*f0 - rcuti*f0c) |
659 |
+ |
|
660 |
+ |
dudr = -sw * preVal * riji * riji * f1 |
661 |
+ |
|
662 |
|
elseif (summationMethod .eq. SHIFTED_FORCE) then |
663 |
< |
vterm = pre11 * q_i * q_j * (riji + rij*rcuti2 - 2.0d0*rcuti) |
664 |
< |
vpair = vpair + vterm |
675 |
< |
epot = epot + sw*vterm |
663 |
> |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
664 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
665 |
|
|
666 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2) |
667 |
< |
|
679 |
< |
dudx = dudx + dudr * xhat |
680 |
< |
dudy = dudy + dudr * yhat |
681 |
< |
dudz = dudz + dudr * zhat |
682 |
< |
|
683 |
< |
!!$ elseif (summationMethod .eq. DAMPED_SHIFTED_FORCE) then |
684 |
< |
!!$ varERFC = derfc(dampingAlpha*rij) |
685 |
< |
!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
686 |
< |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
687 |
< |
!!$ vpair = vpair + vterm |
688 |
< |
!!$ epot = epot + sw*vterm |
689 |
< |
!!$ |
690 |
< |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
691 |
< |
!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
692 |
< |
!!$! + alphaPi*constEXP*rcuti)) ) |
693 |
< |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
694 |
< |
!!$ + alphaPi*varEXP*riji) |
695 |
< |
!!$ |
696 |
< |
!!$ dudx = dudx + dudr * xhat |
697 |
< |
!!$ dudy = dudy + dudr * yhat |
698 |
< |
!!$ dudz = dudz + dudr * zhat |
699 |
< |
|
666 |
> |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
667 |
> |
|
668 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
701 |
– |
preVal = pre11 * q_i * q_j |
669 |
|
rfVal = preRF*rij*rij |
670 |
|
vterm = preVal * ( riji + rfVal ) |
671 |
|
|
705 |
– |
vpair = vpair + vterm |
706 |
– |
epot = epot + sw*vterm |
707 |
– |
|
672 |
|
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
673 |
< |
|
710 |
< |
dudx = dudx + dudr * xhat |
711 |
< |
dudy = dudy + dudr * yhat |
712 |
< |
dudz = dudz + dudr * zhat |
713 |
< |
|
673 |
> |
|
674 |
|
else |
675 |
< |
vterm = pre11 * q_i * q_j * riji |
716 |
< |
vpair = vpair + vterm |
717 |
< |
epot = epot + sw*vterm |
675 |
> |
vterm = preVal * riji*f0 |
676 |
|
|
677 |
< |
dudr = - sw * vterm * riji |
678 |
< |
|
721 |
< |
dudx = dudx + dudr * xhat |
722 |
< |
dudy = dudy + dudr * yhat |
723 |
< |
dudz = dudz + dudr * zhat |
724 |
< |
|
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 |
880 |
|
|
881 |
|
if (j_is_Charge) then |
882 |
|
|
883 |
< |
pref = pre12 * q_j * mu_i |
884 |
< |
|
885 |
< |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
886 |
< |
!!$ ri2 = riji * riji |
887 |
< |
!!$ ri3 = ri2 * riji |
888 |
< |
!!$ |
889 |
< |
!!$ pref = pre12 * q_j * mu_i |
890 |
< |
!!$ vterm = pref * ct_i * (ri2 - rcuti2) |
891 |
< |
!!$ vpair = vpair + vterm |
892 |
< |
!!$ epot = epot + sw*vterm |
893 |
< |
!!$ |
894 |
< |
!!$ dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
895 |
< |
!!$ - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
896 |
< |
!!$ dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
897 |
< |
!!$ - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
898 |
< |
!!$ dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
899 |
< |
!!$ - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
900 |
< |
!!$ |
901 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
941 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
942 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
943 |
< |
!!$ |
944 |
< |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
945 |
< |
if (summationMethod .eq. REACTION_FIELD) then |
883 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
884 |
> |
ri2 = riji * riji |
885 |
> |
ri3 = ri2 * riji |
886 |
> |
|
887 |
> |
pref = pre12 * q_j * mu_i |
888 |
> |
pot_term = ri2 - rcuti2 |
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)-3.0d0*ct_i*xhat) ) |
894 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) ) |
895 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) ) |
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 |
900 |
> |
|
901 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
902 |
|
ri2 = riji * riji |
903 |
|
ri3 = ri2 * riji |
904 |
|
|
905 |
|
pref = pre12 * q_j * mu_i |
906 |
+ |
pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff ) |
907 |
+ |
vterm = pref * ct_i * pot_term |
908 |
+ |
vpair = vpair + vterm |
909 |
+ |
epot = epot + sw*vterm |
910 |
+ |
|
911 |
+ |
dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) ) |
912 |
+ |
dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) ) |
913 |
+ |
dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) ) |
914 |
+ |
|
915 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
916 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
917 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
918 |
+ |
|
919 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
920 |
+ |
ri2 = riji * riji |
921 |
+ |
ri3 = ri2 * riji |
922 |
+ |
|
923 |
+ |
pref = pre12 * q_j * mu_i |
924 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
925 |
|
vpair = vpair + vterm |
926 |
|
epot = epot + sw*vterm |
966 |
|
endif |
967 |
|
|
968 |
|
if (j_is_Dipole) then |
969 |
+ |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
970 |
+ |
|
971 |
+ |
ri2 = riji * riji |
972 |
+ |
ri3 = ri2 * riji |
973 |
+ |
ri4 = ri2 * ri2 |
974 |
+ |
|
975 |
+ |
pref = pre22 * mu_i * mu_j |
976 |
|
|
977 |
< |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
978 |
< |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
979 |
< |
!!$ |
980 |
< |
!!$ ri2 = riji * riji |
981 |
< |
!!$ ri3 = ri2 * riji |
1001 |
< |
!!$ ri4 = ri2 * ri2 |
1002 |
< |
!!$ |
1003 |
< |
!!$ pref = pre22 * mu_i * mu_j |
1004 |
< |
!!$ vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
977 |
> |
!!$ if (summationMethod .eq. SHIFTED_POTENTIAL) then |
978 |
> |
!!$ a0 = ct_ij - 3.0d0 * ct_i * ct_j |
979 |
> |
!!$ pot_term = ri3 - rcuti3 |
980 |
> |
!!$ |
981 |
> |
!!$ vterm = pref*pot_term*a0 |
982 |
|
!!$ vpair = vpair + vterm |
983 |
|
!!$ epot = epot + sw*vterm |
984 |
|
!!$ |
985 |
|
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
986 |
|
!!$ |
987 |
< |
!!$ dudx = dudx + sw*pref*3.0d0*( & |
988 |
< |
!!$ ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
989 |
< |
!!$ - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) ) |
990 |
< |
!!$ dudy = dudy + sw*pref*3.0d0*( & |
991 |
< |
!!$ ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
992 |
< |
!!$ - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) ) |
1016 |
< |
!!$ dudz = dudz + sw*pref*3.0d0*( & |
1017 |
< |
!!$ ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
1018 |
< |
!!$ - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) ) |
987 |
> |
!!$ dudx = dudx + sw*pref*3.0d0*ri4 & |
988 |
> |
!!$ * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
989 |
> |
!!$ dudy = dudy + sw*pref*3.0d0*ri4 & |
990 |
> |
!!$ * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
991 |
> |
!!$ dudz = dudz + sw*pref*3.0d0*ri4 & |
992 |
> |
!!$ * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
993 |
|
!!$ |
994 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
995 |
< |
!!$ - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat)) |
996 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
997 |
< |
!!$ - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat)) |
998 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
999 |
< |
!!$ - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat)) |
1000 |
< |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1001 |
< |
!!$ - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat)) |
1002 |
< |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1003 |
< |
!!$ - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat)) |
1004 |
< |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1005 |
< |
!!$ - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat)) |
1006 |
< |
!!$ |
1007 |
< |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1008 |
< |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1009 |
< |
!!$ |
1036 |
< |
!!$ ri2 = riji * riji |
1037 |
< |
!!$ ri3 = ri2 * riji |
1038 |
< |
!!$ ri4 = ri2 * ri2 |
1039 |
< |
!!$ sc2 = scale * scale |
994 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( pot_term & |
995 |
> |
!!$ * (uz_j(1) - 3.0d0*ct_j*xhat) ) |
996 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( pot_term & |
997 |
> |
!!$ * (uz_j(2) - 3.0d0*ct_j*yhat) ) |
998 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( pot_term & |
999 |
> |
!!$ * (uz_j(3) - 3.0d0*ct_j*zhat) ) |
1000 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*( pot_term & |
1001 |
> |
!!$ * (uz_i(1) - 3.0d0*ct_i*xhat) ) |
1002 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*( pot_term & |
1003 |
> |
!!$ * (uz_i(2) - 3.0d0*ct_i*yhat) ) |
1004 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*( pot_term & |
1005 |
> |
!!$ * (uz_i(3) - 3.0d0*ct_i*zhat) ) |
1006 |
> |
!!$ |
1007 |
> |
!!$ elseif (summationMethod .eq. SHIFTED_FORCE) then |
1008 |
> |
!!$ a0 = ct_ij - 3.0d0 * ct_i * ct_j |
1009 |
> |
!!$ pot_term = ri3 - rcuti3 + 3.0d0*rcuti4*( rij - defaultCutoff ) |
1010 |
|
!!$ |
1011 |
< |
!!$ pref = pre22 * mu_i * mu_j |
1042 |
< |
!!$ vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j) |
1011 |
> |
!!$ vterm = pref*pot_term*a0 |
1012 |
|
!!$ vpair = vpair + vterm |
1013 |
|
!!$ epot = epot + sw*vterm |
1014 |
|
!!$ |
1015 |
< |
!!$ a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1015 |
> |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1016 |
|
!!$ |
1017 |
< |
!!$ dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1018 |
< |
!!$ dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1019 |
< |
!!$ dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1017 |
> |
!!$ dudx = dudx + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
1018 |
> |
!!$ * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1019 |
> |
!!$ dudy = dudy + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
1020 |
> |
!!$ * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1021 |
> |
!!$ dudz = dudz + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
1022 |
> |
!!$ * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1023 |
|
!!$ |
1024 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat) |
1025 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat) |
1026 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat) |
1024 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( pot_term & |
1025 |
> |
!!$ * (uz_j(1) - 3.0d0*ct_j*xhat) ) |
1026 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( pot_term & |
1027 |
> |
!!$ * (uz_j(2) - 3.0d0*ct_j*yhat) ) |
1028 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( pot_term & |
1029 |
> |
!!$ * (uz_j(3) - 3.0d0*ct_j*zhat) ) |
1030 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*( pot_term & |
1031 |
> |
!!$ * (uz_i(1) - 3.0d0*ct_i*xhat) ) |
1032 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*( pot_term & |
1033 |
> |
!!$ * (uz_i(2) - 3.0d0*ct_i*yhat) ) |
1034 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*( pot_term & |
1035 |
> |
!!$ * (uz_i(3) - 3.0d0*ct_i*zhat) ) |
1036 |
|
!!$ |
1056 |
– |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat) |
1057 |
– |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat) |
1058 |
– |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat) |
1059 |
– |
!!$ |
1037 |
|
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
1038 |
|
if (summationMethod .eq. REACTION_FIELD) then |
1062 |
– |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1063 |
– |
|
1064 |
– |
ri2 = riji * riji |
1065 |
– |
ri3 = ri2 * riji |
1066 |
– |
ri4 = ri2 * ri2 |
1067 |
– |
|
1068 |
– |
pref = pre22 * mu_i * mu_j |
1069 |
– |
|
1039 |
|
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
1040 |
|
preRF2*ct_ij ) |
1041 |
|
vpair = vpair + vterm |
1083 |
|
endif |
1084 |
|
endif |
1085 |
|
|
1117 |
– |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1118 |
– |
|
1119 |
– |
ri2 = ri * ri |
1120 |
– |
ri3 = ri2 * ri |
1121 |
– |
ri4 = ri2 * ri2 |
1086 |
|
sc2 = scale * scale |
1087 |
< |
|
1124 |
< |
pref = pre22 * mu_i * mu_j |
1087 |
> |
|
1088 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1089 |
|
vpair = vpair + vterm |
1090 |
|
epot = epot + sw*vterm |
1372 |
|
|
1373 |
|
endif |
1374 |
|
|
1375 |
< |
!!$ elseif (summationMethod .eq. UNDAMPED_WOLF) then |
1376 |
< |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1377 |
< |
!!$ c1 = getCharge(atid1) |
1378 |
< |
!!$ |
1379 |
< |
!!$ mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1380 |
< |
!!$ endif |
1381 |
< |
!!$ |
1382 |
< |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1383 |
< |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1384 |
< |
!!$ c1 = getCharge(atid1) |
1385 |
< |
!!$ |
1386 |
< |
!!$ mypot = mypot - (constERFC * rcuti * 0.5_dp + & |
1387 |
< |
!!$ dampingAlpha*invRootPi) * c1 * c1 |
1425 |
< |
!!$ endif |
1375 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
1376 |
> |
if (ElectrostaticMap(atid1)%is_Charge) then |
1377 |
> |
c1 = getCharge(atid1) |
1378 |
> |
|
1379 |
> |
if (screeningMethod .eq. DAMPED) then |
1380 |
> |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1381 |
> |
dampingAlpha*invRootPi) * c1 * c1 |
1382 |
> |
|
1383 |
> |
else |
1384 |
> |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1385 |
> |
|
1386 |
> |
endif |
1387 |
> |
endif |
1388 |
|
endif |
1389 |
|
|
1390 |
|
return |