85 |
|
logical :: is_Dipole = .false. |
86 |
|
logical :: is_SplitDipole = .false. |
87 |
|
logical :: is_Quadrupole = .false. |
88 |
+ |
logical :: is_Tap = .false. |
89 |
|
real(kind=DP) :: charge = 0.0_DP |
90 |
|
real(kind=DP) :: dipole_moment = 0.0_DP |
91 |
|
real(kind=DP) :: split_dipole_distance = 0.0_DP |
97 |
|
contains |
98 |
|
|
99 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
100 |
< |
is_SplitDipole, is_Quadrupole, status) |
100 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
101 |
|
|
102 |
|
integer, intent(in) :: c_ident |
103 |
|
logical, intent(in) :: is_Charge |
104 |
|
logical, intent(in) :: is_Dipole |
105 |
|
logical, intent(in) :: is_SplitDipole |
106 |
|
logical, intent(in) :: is_Quadrupole |
107 |
+ |
logical, intent(in) :: is_Tap |
108 |
|
integer, intent(out) :: status |
109 |
|
integer :: nAtypes, myATID, i, j |
110 |
|
|
141 |
|
ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
142 |
|
ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
143 |
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
144 |
+ |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
145 |
|
|
146 |
|
end subroutine newElectrostaticType |
147 |
|
|
331 |
|
|
332 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
333 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
334 |
+ |
logical :: i_is_Tap, j_is_Tap |
335 |
|
integer :: me1, me2, id1, id2 |
336 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
337 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
344 |
|
real (kind=dp) :: pref, vterm, epot, dudr |
345 |
|
real (kind=dp) :: xhat, yhat, zhat |
346 |
|
real (kind=dp) :: dudx, dudy, dudz |
347 |
< |
real (kind=dp) :: scale, sc2, bigR |
347 |
> |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
348 |
|
|
349 |
|
if (.not.allocated(ElectrostaticMap)) then |
350 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
368 |
|
zhat = d(3) * riji |
369 |
|
|
370 |
|
!! logicals |
367 |
– |
|
371 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
372 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
373 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
374 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
375 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
376 |
|
|
377 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
378 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
379 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
380 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
381 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
382 |
|
|
383 |
|
if (i_is_Charge) then |
384 |
|
q_i = ElectrostaticMap(me1)%charge |
433 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
434 |
|
endif |
435 |
|
|
431 |
– |
|
436 |
|
if (j_is_Charge) then |
437 |
|
q_j = ElectrostaticMap(me2)%charge |
438 |
|
endif |
484 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
485 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
486 |
|
endif |
487 |
+ |
|
488 |
+ |
switcher = 1.0d0 |
489 |
+ |
dswitcher = 0.0d0 |
490 |
+ |
! if (j_is_Tap .and. i_is_Tap) then |
491 |
+ |
! call calc_switch(rij, mu_i, switcher, dswitcher) |
492 |
+ |
! endif |
493 |
|
|
494 |
|
epot = 0.0_dp |
495 |
|
dudx = 0.0_dp |
664 |
|
|
665 |
|
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
666 |
|
|
667 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
668 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
669 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
667 |
> |
dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale & |
668 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher |
669 |
> |
dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale & |
670 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher |
671 |
> |
dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale & |
672 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher |
673 |
|
|
674 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
675 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
676 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
674 |
> |
duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 & |
675 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
676 |
> |
duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 & |
677 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
678 |
> |
duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 & |
679 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
680 |
|
|
681 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
682 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
683 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
681 |
> |
duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 & |
682 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
683 |
> |
duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 & |
684 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
685 |
> |
duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 & |
686 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
687 |
|
endif |
688 |
|
|
689 |
|
endif |
841 |
|
return |
842 |
|
end subroutine doElectrostaticPair |
843 |
|
|
844 |
+ |
!! calculates the switching functions and their derivatives for a given |
845 |
+ |
subroutine calc_switch(r, mu, scale, dscale) |
846 |
|
|
847 |
+ |
real (kind=dp), intent(in) :: r, mu |
848 |
+ |
real (kind=dp), intent(inout) :: scale, dscale |
849 |
+ |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
850 |
+ |
|
851 |
+ |
! distances must be in angstroms |
852 |
+ |
rl = 2.75d0 |
853 |
+ |
ru = 2.85d0 |
854 |
+ |
mulow = 3.3856d0 ! 1.84 * 1.84 |
855 |
+ |
minRatio = mulow / (mu*mu) |
856 |
+ |
scaleVal = 1.0d0 - minRatio |
857 |
+ |
|
858 |
+ |
if (r.lt.rl) then |
859 |
+ |
scale = minRatio |
860 |
+ |
dscale = 0.0d0 |
861 |
+ |
elseif (r.gt.ru) then |
862 |
+ |
scale = 1.0d0 |
863 |
+ |
dscale = 0.0d0 |
864 |
+ |
else |
865 |
+ |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
866 |
+ |
/ ((ru - rl)**3) |
867 |
+ |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
868 |
+ |
endif |
869 |
+ |
|
870 |
+ |
return |
871 |
+ |
end subroutine calc_switch |
872 |
+ |
|
873 |
|
subroutine destroyElectrostaticTypes() |
874 |
|
|
875 |
|
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |