58 |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
60 |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
61 |
< |
#include "UseTheForce/DarkSide/fScreeningMethod.h" |
61 |
> |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
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63 |
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64 |
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!! these prefactors convert the multipole interactions into kcal / mol |
84 |
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real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
85 |
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logical, save :: haveDefaultCutoff = .false. |
86 |
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real(kind=DP), save :: dampingAlpha = 0.0_DP |
87 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
88 |
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logical, save :: haveDampingAlpha = .false. |
89 |
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real(kind=DP), save :: dielectric = 1.0_DP |
90 |
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logical, save :: haveDielectric = .false. |
90 |
– |
real(kind=DP), save :: constERFC = 0.0_DP |
91 |
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real(kind=DP), save :: constEXP = 0.0_DP |
92 |
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real(kind=dp), save :: rcuti = 0.0_DP |
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real(kind=dp), save :: rcuti2 = 0.0_DP |
100 |
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real(kind=dp), save :: rrfsq = 1.0_DP |
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real(kind=dp), save :: preRF = 0.0_DP |
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real(kind=dp), save :: preRF2 = 0.0_DP |
103 |
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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 |
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#ifdef __IFC |
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! error function for ifc version > 7. |
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double precision, external :: derfc |
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subroutine setDampingAlpha(thisAlpha) |
175 |
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real(kind=dp), intent(in) :: thisAlpha |
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dampingAlpha = thisAlpha |
177 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
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haveDampingAlpha = .true. |
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end subroutine setDampingAlpha |
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414 |
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call handleError("checkSummationMethod", "no Default Cutoff set!") |
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endif |
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417 |
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constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
411 |
< |
constERFC = derfc(dampingAlpha*defaultCutoff) |
417 |
> |
constEXP = exp(-alpha2*defaultCutoff*defaultCutoff) |
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invRootPi = 0.56418958354775628695d0 |
419 |
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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 |
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endif |
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if (summationMethod .eq. REACTION_FIELD) then |
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real (kind=dp) :: xhat, yhat, zhat |
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real (kind=dp) :: dudx, dudy, dudz |
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real (kind=dp) :: scale, sc2, bigR |
482 |
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real (kind=dp) :: varERFC, varEXP |
482 |
> |
real (kind=dp) :: varEXP |
483 |
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real (kind=dp) :: limScale |
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real (kind=dp) :: preVal, rfVal |
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648 |
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if (j_is_Charge) then |
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if (summationMethod .eq. SHIFTED_POTENTIAL) then |
651 |
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if (screeningMethod .eq. DAMPED) then |
652 |
+ |
f0 = derfc(dampingAlpha*rij) |
653 |
+ |
varEXP = exp(-alpha2*rij*rij) |
654 |
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f1 = alphaPi*rij*varEXP + f0c |
655 |
+ |
endif |
656 |
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657 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
657 |
> |
vterm = pre11 * q_i * q_j * (riji*f0 - rcuti*f0c) |
658 |
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vpair = vpair + vterm |
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epot = epot + sw*vterm |
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661 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji) |
661 |
> |
dudr = -sw*pre11*q_i*q_j * riji * riji * f1 |
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dudx = dudx + dudr * xhat |
664 |
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dudy = dudy + dudr * yhat |
665 |
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dudz = dudz + dudr * zhat |
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|
653 |
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!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
654 |
– |
!!$ varERFC = derfc(dampingAlpha*rij) |
655 |
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!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
656 |
– |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
657 |
– |
!!$ vpair = vpair + vterm |
658 |
– |
!!$ epot = epot + sw*vterm |
659 |
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!!$ |
660 |
– |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
661 |
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!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
662 |
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!!$! + alphaPi*constEXP*rcuti)) ) |
663 |
– |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
664 |
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!!$ + alphaPi*varEXP*riji) |
665 |
– |
!!$ |
666 |
– |
!!$ dudx = dudx + dudr * xhat |
667 |
– |
!!$ dudy = dudy + dudr * yhat |
668 |
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!!$ dudz = dudz + dudr * zhat |
669 |
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|
667 |
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elseif (summationMethod .eq. SHIFTED_FORCE) then |
668 |
< |
vterm = pre11 * q_i * q_j * (riji + rij*rcuti2 - 2.0d0*rcuti) |
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 |
> |
vterm = pre11 * q_i * q_j * ( riji*f0 - rcuti*f0c + & |
675 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
676 |
> |
|
677 |
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vpair = vpair + vterm |
678 |
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epot = epot + sw*vterm |
679 |
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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 |
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|
682 |
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dudx = dudx + dudr * xhat |
683 |
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dudy = dudy + dudr * yhat |
684 |
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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 |
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686 |
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elseif (summationMethod .eq. REACTION_FIELD) then |
687 |
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preVal = pre11 * q_i * q_j |
1016 |
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!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1017 |
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!!$ - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat)) |
1018 |
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!!$ |
1031 |
– |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1032 |
– |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1033 |
– |
!!$ |
1034 |
– |
!!$ 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) |
1041 |
– |
!!$ vpair = vpair + vterm |
1042 |
– |
!!$ epot = epot + sw*vterm |
1043 |
– |
!!$ |
1044 |
– |
!!$ 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)) |
1049 |
– |
!!$ |
1050 |
– |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat) |
1051 |
– |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat) |
1052 |
– |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat) |
1053 |
– |
!!$ |
1054 |
– |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat) |
1055 |
– |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat) |
1056 |
– |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat) |
1057 |
– |
!!$ |
1019 |
|
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
1020 |
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if (summationMethod .eq. REACTION_FIELD) then |
1021 |
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ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1368 |
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|
1369 |
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endif |
1370 |
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1371 |
< |
!!$ elseif (summationMethod .eq. UNDAMPED_WOLF) then |
1371 |
> |
!!$ elseif (summationMethod .eq. SHIFTED_FORCE) then |
1372 |
|
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1373 |
|
!!$ c1 = getCharge(atid1) |
1374 |
|
!!$ |
1375 |
< |
!!$ mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1375 |
> |
!!$ if (screeningMethod .eq. DAMPED) then |
1376 |
> |
!!$ mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1377 |
> |
!!$ dampingAlpha*invRootPi) * c1 * c1 |
1378 |
> |
!!$ |
1379 |
> |
!!$ else |
1380 |
> |
!!$ mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1381 |
> |
!!$ |
1382 |
> |
!!$ endif |
1383 |
|
!!$ endif |
1384 |
< |
!!$ |
1417 |
< |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1418 |
< |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1419 |
< |
!!$ c1 = getCharge(atid1) |
1420 |
< |
!!$ |
1421 |
< |
!!$ mypot = mypot - (constERFC * rcuti * 0.5_dp + & |
1422 |
< |
!!$ dampingAlpha*invRootPi) * c1 * c1 |
1423 |
< |
!!$ endif |
1424 |
< |
endif |
1384 |
> |
!!$ endif |
1385 |
|
|
1386 |
|
return |
1387 |
|
end subroutine self_self |