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 |
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. |
90 |
– |
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) |
411 |
< |
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 |
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 |
648 |
|
if (j_is_Charge) then |
649 |
|
|
650 |
|
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 |
656 |
|
|
657 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
657 |
> |
vterm = pre11 * q_i * q_j * (riji*f0 - rcuti*f0c) |
658 |
|
vpair = vpair + vterm |
659 |
|
epot = epot + sw*vterm |
660 |
|
|
661 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji) |
661 |
> |
dudr = -sw*pre11*q_i*q_j * riji * riji * f1 |
662 |
|
|
663 |
|
dudx = dudx + dudr * xhat |
664 |
|
dudy = dudy + dudr * yhat |
665 |
|
dudz = dudz + dudr * zhat |
666 |
|
|
667 |
< |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
668 |
< |
!!$ varERFC = derfc(dampingAlpha*rij) |
669 |
< |
!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
670 |
< |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
671 |
< |
!!$ vpair = vpair + vterm |
672 |
< |
!!$ epot = epot + sw*vterm |
659 |
< |
!!$ |
660 |
< |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
661 |
< |
!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
662 |
< |
!!$! + alphaPi*constEXP*rcuti)) ) |
663 |
< |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
664 |
< |
!!$ + alphaPi*varEXP*riji) |
665 |
< |
!!$ |
666 |
< |
!!$ dudx = dudx + dudr * xhat |
667 |
< |
!!$ dudy = dudy + dudr * yhat |
668 |
< |
!!$ dudz = dudz + dudr * zhat |
667 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
668 |
> |
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 |
< |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
675 |
< |
vterm = pre11 * q_i * q_j * (riji + rij*rcuti2 - 2.0d0*rcuti) |
674 |
> |
vterm = pre11 * q_i * q_j * ( riji*f0 - rcuti*f0c + & |
675 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
676 |
> |
|
677 |
|
vpair = vpair + vterm |
678 |
|
epot = epot + sw*vterm |
679 |
|
|
680 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2) |
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 |
680 |
– |
|
681 |
– |
!!$ elseif (summationMethod .eq. DAMPED_SHIFTED_FORCE) then |
682 |
– |
!!$ varERFC = derfc(dampingAlpha*rij) |
683 |
– |
!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
684 |
– |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
685 |
– |
!!$ vpair = vpair + vterm |
686 |
– |
!!$ epot = epot + sw*vterm |
687 |
– |
!!$ |
688 |
– |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
689 |
– |
!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
690 |
– |
!!$! + alphaPi*constEXP*rcuti)) ) |
691 |
– |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
692 |
– |
!!$ + alphaPi*varEXP*riji) |
693 |
– |
!!$ |
694 |
– |
!!$ dudx = dudx + dudr * xhat |
695 |
– |
!!$ dudy = dudy + dudr * yhat |
696 |
– |
!!$ dudz = dudz + dudr * zhat |
685 |
|
|
686 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
687 |
|
preVal = pre11 * q_i * q_j |
905 |
|
|
906 |
|
if (j_is_Charge) then |
907 |
|
|
908 |
< |
pref = pre12 * q_j * mu_i |
921 |
< |
|
922 |
< |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
923 |
< |
!!$ ri2 = riji * riji |
924 |
< |
!!$ ri3 = ri2 * riji |
925 |
< |
!!$ |
926 |
< |
!!$ pref = pre12 * q_j * mu_i |
927 |
< |
!!$ vterm = pref * ct_i * (ri2 - rcuti2) |
928 |
< |
!!$ vpair = vpair + vterm |
929 |
< |
!!$ epot = epot + sw*vterm |
930 |
< |
!!$ |
931 |
< |
!!$ dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
932 |
< |
!!$ - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
933 |
< |
!!$ dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
934 |
< |
!!$ - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
935 |
< |
!!$ dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
936 |
< |
!!$ - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
937 |
< |
!!$ |
938 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
939 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
940 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
941 |
< |
!!$ |
942 |
< |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
943 |
< |
if (summationMethod .eq. REACTION_FIELD) then |
908 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
909 |
|
ri2 = riji * riji |
910 |
|
ri3 = ri2 * riji |
911 |
+ |
|
912 |
+ |
pref = pre12 * q_j * mu_i |
913 |
+ |
pot_term = ri2 - rcuti2 |
914 |
+ |
vterm = pref * ct_i * pot_term |
915 |
+ |
vpair = vpair + vterm |
916 |
+ |
epot = epot + sw*vterm |
917 |
+ |
|
918 |
+ |
dudx = dudx + sw*pref * ( ri3*(uz_i(1)-3.0d0*ct_i*xhat) ) |
919 |
+ |
dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) ) |
920 |
+ |
dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) ) |
921 |
+ |
|
922 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
923 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
924 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
925 |
|
|
926 |
+ |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
927 |
+ |
ri2 = riji * riji |
928 |
+ |
ri3 = ri2 * riji |
929 |
+ |
|
930 |
|
pref = pre12 * q_j * mu_i |
931 |
+ |
pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff ) |
932 |
+ |
vterm = pref * ct_i * pot_term |
933 |
+ |
vpair = vpair + vterm |
934 |
+ |
epot = epot + sw*vterm |
935 |
+ |
|
936 |
+ |
dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) ) |
937 |
+ |
dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) ) |
938 |
+ |
dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) ) |
939 |
+ |
|
940 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
941 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
942 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
943 |
+ |
|
944 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
945 |
+ |
ri2 = riji * riji |
946 |
+ |
ri3 = ri2 * riji |
947 |
+ |
|
948 |
+ |
pref = pre12 * q_j * mu_i |
949 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
950 |
|
vpair = vpair + vterm |
951 |
|
epot = epot + sw*vterm |
991 |
|
endif |
992 |
|
|
993 |
|
if (j_is_Dipole) then |
994 |
+ |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
995 |
+ |
|
996 |
+ |
ri2 = riji * riji |
997 |
+ |
ri3 = ri2 * riji |
998 |
+ |
ri4 = ri2 * ri2 |
999 |
+ |
|
1000 |
+ |
pref = pre22 * mu_i * mu_j |
1001 |
|
|
1002 |
< |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
1003 |
< |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1004 |
< |
!!$ |
1005 |
< |
!!$ ri2 = riji * riji |
1006 |
< |
!!$ ri3 = ri2 * riji |
999 |
< |
!!$ ri4 = ri2 * ri2 |
1000 |
< |
!!$ |
1001 |
< |
!!$ pref = pre22 * mu_i * mu_j |
1002 |
< |
!!$ vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
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*( & |
1013 |
< |
!!$ ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
1014 |
< |
!!$ - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) ) |
1015 |
< |
!!$ dudy = dudy + sw*pref*3.0d0*( & |
1016 |
< |
!!$ ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
1017 |
< |
!!$ - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) ) |
1014 |
< |
!!$ dudz = dudz + sw*pref*3.0d0*( & |
1015 |
< |
!!$ ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
1016 |
< |
!!$ - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) ) |
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*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1020 |
< |
!!$ - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat)) |
1021 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1022 |
< |
!!$ - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat)) |
1023 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1024 |
< |
!!$ - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat)) |
1025 |
< |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1026 |
< |
!!$ - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat)) |
1027 |
< |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1028 |
< |
!!$ - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat)) |
1029 |
< |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1030 |
< |
!!$ - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat)) |
1031 |
< |
!!$ |
1032 |
< |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1033 |
< |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
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 |
< |
!!$ ri2 = riji * riji |
1035 |
< |
!!$ ri3 = ri2 * riji |
1036 |
< |
!!$ ri4 = ri2 * ri2 |
1037 |
< |
!!$ sc2 = scale * scale |
1038 |
< |
!!$ |
1039 |
< |
!!$ pref = pre22 * mu_i * mu_j |
1040 |
< |
!!$ vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j) |
1036 |
> |
!!$ vterm = pref*pot_term*a0 |
1037 |
|
!!$ vpair = vpair + vterm |
1038 |
|
!!$ epot = epot + sw*vterm |
1039 |
|
!!$ |
1040 |
< |
!!$ a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1045 |
< |
!!$ |
1046 |
< |
!!$ dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1047 |
< |
!!$ dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1048 |
< |
!!$ dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1040 |
> |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1041 |
|
!!$ |
1042 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat) |
1043 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat) |
1044 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat) |
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_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat) |
1050 |
< |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat) |
1051 |
< |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat) |
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 |
1063 |
|
if (summationMethod .eq. REACTION_FIELD) then |
1060 |
– |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1061 |
– |
|
1062 |
– |
ri2 = riji * riji |
1063 |
– |
ri3 = ri2 * riji |
1064 |
– |
ri4 = ri2 * ri2 |
1065 |
– |
|
1066 |
– |
pref = pre22 * mu_i * mu_j |
1067 |
– |
|
1064 |
|
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
1065 |
|
preRF2*ct_ij ) |
1066 |
|
vpair = vpair + vterm |
1107 |
|
scale = 1.0_dp |
1108 |
|
endif |
1109 |
|
endif |
1114 |
– |
|
1115 |
– |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1110 |
|
|
1117 |
– |
ri2 = ri * ri |
1118 |
– |
ri3 = ri2 * ri |
1119 |
– |
ri4 = ri2 * ri2 |
1111 |
|
sc2 = scale * scale |
1112 |
< |
|
1122 |
< |
pref = pre22 * mu_i * mu_j |
1112 |
> |
|
1113 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1114 |
|
vpair = vpair + vterm |
1115 |
|
epot = epot + sw*vterm |
1397 |
|
|
1398 |
|
endif |
1399 |
|
|
1400 |
< |
!!$ elseif (summationMethod .eq. UNDAMPED_WOLF) then |
1401 |
< |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1402 |
< |
!!$ c1 = getCharge(atid1) |
1403 |
< |
!!$ |
1404 |
< |
!!$ mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1405 |
< |
!!$ endif |
1406 |
< |
!!$ |
1407 |
< |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1408 |
< |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1409 |
< |
!!$ c1 = getCharge(atid1) |
1410 |
< |
!!$ |
1411 |
< |
!!$ mypot = mypot - (constERFC * rcuti * 0.5_dp + & |
1412 |
< |
!!$ dampingAlpha*invRootPi) * c1 * c1 |
1423 |
< |
!!$ endif |
1400 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
1401 |
> |
if (ElectrostaticMap(atid1)%is_Charge) then |
1402 |
> |
c1 = getCharge(atid1) |
1403 |
> |
|
1404 |
> |
if (screeningMethod .eq. DAMPED) then |
1405 |
> |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1406 |
> |
dampingAlpha*invRootPi) * c1 * c1 |
1407 |
> |
|
1408 |
> |
else |
1409 |
> |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1410 |
> |
|
1411 |
> |
endif |
1412 |
> |
endif |
1413 |
|
endif |
1414 |
|
|
1415 |
|
return |