40 |
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!! |
41 |
|
|
42 |
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module electrostatic_module |
43 |
< |
|
43 |
> |
|
44 |
|
use force_globals |
45 |
|
use definitions |
46 |
|
use atype_module |
77 |
|
public :: getCharge |
78 |
|
public :: getDipoleMoment |
79 |
|
public :: pre22 |
80 |
+ |
public :: destroyElectrostaticTypes |
81 |
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|
82 |
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type :: Electrostatic |
83 |
|
integer :: c_ident |
85 |
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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 |
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real(kind=DP) :: dipole_moment = 0.0_DP |
91 |
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real(kind=DP) :: split_dipole_distance = 0.0_DP |
97 |
|
contains |
98 |
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|
99 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
100 |
< |
is_SplitDipole, is_Quadrupole, status) |
101 |
< |
|
100 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
101 |
> |
|
102 |
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integer, intent(in) :: c_ident |
103 |
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logical, intent(in) :: is_Charge |
104 |
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logical, intent(in) :: is_Dipole |
105 |
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logical, intent(in) :: is_SplitDipole |
106 |
|
logical, intent(in) :: is_Quadrupole |
107 |
+ |
logical, intent(in) :: is_Tap |
108 |
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integer, intent(out) :: status |
109 |
|
integer :: nAtypes, myATID, i, j |
110 |
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|
111 |
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status = 0 |
112 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
113 |
< |
|
113 |
> |
|
114 |
|
!! Be simple-minded and assume that we need an ElectrostaticMap that |
115 |
|
!! is the same size as the total number of atom types |
116 |
|
|
117 |
|
if (.not.allocated(ElectrostaticMap)) then |
118 |
< |
|
118 |
> |
|
119 |
|
nAtypes = getSize(atypes) |
120 |
< |
|
120 |
> |
|
121 |
|
if (nAtypes == 0) then |
122 |
|
status = -1 |
123 |
|
return |
124 |
|
end if |
125 |
< |
|
125 |
> |
|
126 |
|
if (.not. allocated(ElectrostaticMap)) then |
127 |
|
allocate(ElectrostaticMap(nAtypes)) |
128 |
|
endif |
129 |
< |
|
129 |
> |
|
130 |
|
end if |
131 |
|
|
132 |
|
if (myATID .gt. size(ElectrostaticMap)) then |
133 |
|
status = -1 |
134 |
|
return |
135 |
|
endif |
136 |
< |
|
136 |
> |
|
137 |
|
! set the values for ElectrostaticMap for this atom type: |
138 |
|
|
139 |
|
ElectrostaticMap(myATID)%c_ident = c_ident |
141 |
|
ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
142 |
|
ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
143 |
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
144 |
< |
|
144 |
> |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
145 |
> |
|
146 |
|
end subroutine newElectrostaticType |
147 |
|
|
148 |
|
subroutine setCharge(c_ident, charge, status) |
170 |
|
call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
171 |
|
status = -1 |
172 |
|
return |
173 |
< |
endif |
173 |
> |
endif |
174 |
|
|
175 |
|
ElectrostaticMap(myATID)%charge = charge |
176 |
|
end subroutine setCharge |
261 |
|
status = -1 |
262 |
|
return |
263 |
|
endif |
264 |
< |
|
264 |
> |
|
265 |
|
do i = 1, 3 |
266 |
< |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
267 |
< |
quadrupole_moments(i) |
268 |
< |
enddo |
266 |
> |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
267 |
> |
quadrupole_moments(i) |
268 |
> |
enddo |
269 |
|
|
270 |
|
end subroutine setQuadrupoleMoments |
271 |
|
|
272 |
< |
|
272 |
> |
|
273 |
|
function getCharge(atid) result (c) |
274 |
|
integer, intent(in) :: atid |
275 |
|
integer :: localError |
276 |
|
real(kind=dp) :: c |
277 |
< |
|
277 |
> |
|
278 |
|
if (.not.allocated(ElectrostaticMap)) then |
279 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
280 |
|
return |
281 |
|
end if |
282 |
< |
|
282 |
> |
|
283 |
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
284 |
|
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
285 |
|
return |
286 |
|
endif |
287 |
< |
|
287 |
> |
|
288 |
|
c = ElectrostaticMap(atid)%charge |
289 |
|
end function getCharge |
290 |
|
|
292 |
|
integer, intent(in) :: atid |
293 |
|
integer :: localError |
294 |
|
real(kind=dp) :: dm |
295 |
< |
|
295 |
> |
|
296 |
|
if (.not.allocated(ElectrostaticMap)) then |
297 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
298 |
|
return |
299 |
|
end if |
300 |
< |
|
300 |
> |
|
301 |
|
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
302 |
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
303 |
|
return |
304 |
|
endif |
305 |
< |
|
305 |
> |
|
306 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
307 |
|
end function getDipoleMoment |
308 |
|
|
309 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
310 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot) |
311 |
< |
|
310 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot, ebalance) |
311 |
> |
|
312 |
|
logical, intent(in) :: do_pot |
313 |
< |
|
313 |
> |
|
314 |
|
integer, intent(in) :: atom1, atom2 |
315 |
|
integer :: localError |
316 |
|
|
318 |
|
real(kind=dp), intent(in), dimension(3) :: d |
319 |
|
real(kind=dp), intent(inout) :: vpair |
320 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
321 |
+ |
real(kind=dp), intent(inout) :: ebalance |
322 |
|
|
323 |
|
real( kind = dp ) :: pot |
324 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
325 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
326 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
327 |
< |
|
327 |
> |
|
328 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
329 |
|
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
330 |
|
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
332 |
|
|
333 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
334 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
335 |
+ |
logical :: i_is_Tap, j_is_Tap |
336 |
|
integer :: me1, me2, id1, id2 |
337 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
338 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
345 |
|
real (kind=dp) :: pref, vterm, epot, dudr |
346 |
|
real (kind=dp) :: xhat, yhat, zhat |
347 |
|
real (kind=dp) :: dudx, dudy, dudz |
348 |
< |
real (kind=dp) :: scale, sc2, bigR |
348 |
> |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
349 |
|
|
350 |
|
if (.not.allocated(ElectrostaticMap)) then |
351 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
369 |
|
zhat = d(3) * riji |
370 |
|
|
371 |
|
!! logicals |
366 |
– |
|
372 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
373 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
374 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
375 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
376 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
377 |
|
|
378 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
379 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
380 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
381 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
382 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
383 |
|
|
384 |
|
if (i_is_Charge) then |
385 |
|
q_i = ElectrostaticMap(me1)%charge |
386 |
|
endif |
387 |
< |
|
387 |
> |
|
388 |
|
if (i_is_Dipole) then |
389 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
390 |
|
#ifdef IS_MPI |
401 |
|
if (i_is_SplitDipole) then |
402 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
403 |
|
endif |
404 |
< |
|
404 |
> |
|
405 |
|
endif |
406 |
|
|
407 |
|
if (i_is_Quadrupole) then |
434 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
435 |
|
endif |
436 |
|
|
430 |
– |
|
437 |
|
if (j_is_Charge) then |
438 |
|
q_j = ElectrostaticMap(me2)%charge |
439 |
|
endif |
440 |
< |
|
440 |
> |
|
441 |
|
if (j_is_Dipole) then |
442 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
443 |
|
#ifdef IS_MPI |
485 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
486 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
487 |
|
endif |
488 |
+ |
|
489 |
+ |
switcher = 1.0d0 |
490 |
+ |
dswitcher = 0.0d0 |
491 |
+ |
ebalance = 0.0d0 |
492 |
+ |
! weaken the dipole interaction at close range for TAP water |
493 |
+ |
! if (j_is_Tap .and. i_is_Tap) then |
494 |
+ |
! call calc_switch(rij, mu_i, switcher, dswitcher) |
495 |
+ |
! endif |
496 |
|
|
497 |
|
epot = 0.0_dp |
498 |
|
dudx = 0.0_dp |
510 |
|
if (i_is_Charge) then |
511 |
|
|
512 |
|
if (j_is_Charge) then |
513 |
< |
|
513 |
> |
|
514 |
|
vterm = pre11 * q_i * q_j * riji |
515 |
|
vpair = vpair + vterm |
516 |
|
epot = epot + sw*vterm |
520 |
|
dudx = dudx + dudr * xhat |
521 |
|
dudy = dudy + dudr * yhat |
522 |
|
dudz = dudz + dudr * zhat |
523 |
< |
|
523 |
> |
|
524 |
|
endif |
525 |
|
|
526 |
|
if (j_is_Dipole) then |
537 |
|
ri2 = ri * ri |
538 |
|
ri3 = ri2 * ri |
539 |
|
sc2 = scale * scale |
540 |
< |
|
540 |
> |
|
541 |
|
pref = pre12 * q_i * mu_j |
542 |
|
vterm = - pref * ct_j * ri2 * scale |
543 |
|
vpair = vpair + vterm |
554 |
|
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
555 |
|
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
556 |
|
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
557 |
< |
|
557 |
> |
|
558 |
|
endif |
559 |
|
|
560 |
|
if (j_is_Quadrupole) then |
585 |
|
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
586 |
|
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
587 |
|
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
588 |
< |
|
588 |
> |
|
589 |
|
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
590 |
|
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
591 |
|
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
600 |
|
endif |
601 |
|
|
602 |
|
endif |
603 |
< |
|
603 |
> |
|
604 |
|
if (i_is_Dipole) then |
605 |
< |
|
605 |
> |
|
606 |
|
if (j_is_Charge) then |
607 |
|
|
608 |
|
if (i_is_SplitDipole) then |
617 |
|
ri2 = ri * ri |
618 |
|
ri3 = ri2 * ri |
619 |
|
sc2 = scale * scale |
620 |
< |
|
620 |
> |
|
621 |
|
pref = pre12 * q_j * mu_i |
622 |
|
vterm = pref * ct_i * ri2 * scale |
623 |
|
vpair = vpair + vterm |
662 |
|
|
663 |
|
pref = pre22 * mu_i * mu_j |
664 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
665 |
< |
vpair = vpair + vterm |
666 |
< |
epot = epot + sw * vterm |
667 |
< |
|
665 |
> |
ebalance = vterm * (1.0d0 - switcher) |
666 |
> |
vpair = vpair + switcher * vterm |
667 |
> |
epot = epot + sw * switcher * vterm |
668 |
> |
|
669 |
|
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
670 |
|
|
671 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
672 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
673 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
671 |
> |
dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale & |
672 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher |
673 |
> |
dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale & |
674 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher |
675 |
> |
dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale & |
676 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher |
677 |
|
|
678 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
679 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
680 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
678 |
> |
duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 & |
679 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
680 |
> |
duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 & |
681 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
682 |
> |
duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 & |
683 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
684 |
|
|
685 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
686 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
687 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
685 |
> |
duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 & |
686 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
687 |
> |
duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 & |
688 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
689 |
> |
duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 & |
690 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
691 |
|
endif |
692 |
|
|
693 |
|
endif |
694 |
|
|
695 |
|
if (i_is_Quadrupole) then |
696 |
|
if (j_is_Charge) then |
697 |
< |
|
697 |
> |
|
698 |
|
ri2 = riji * riji |
699 |
|
ri3 = ri2 * riji |
700 |
|
ri4 = ri2 * ri2 |
701 |
|
cx2 = cx_i * cx_i |
702 |
|
cy2 = cy_i * cy_i |
703 |
|
cz2 = cz_i * cz_i |
704 |
< |
|
704 |
> |
|
705 |
|
pref = pre14 * q_j / 3.0_dp |
706 |
|
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
707 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
708 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
709 |
|
vpair = vpair + vterm |
710 |
|
epot = epot + sw * vterm |
711 |
< |
|
711 |
> |
|
712 |
|
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
713 |
|
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
714 |
|
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
721 |
|
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
722 |
|
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
723 |
|
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
724 |
< |
|
724 |
> |
|
725 |
|
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
726 |
|
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
727 |
|
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
728 |
< |
|
728 |
> |
|
729 |
|
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
730 |
|
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
731 |
|
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
732 |
< |
|
732 |
> |
|
733 |
|
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
734 |
|
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
735 |
|
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
736 |
|
endif |
737 |
|
endif |
738 |
< |
|
739 |
< |
|
738 |
> |
|
739 |
> |
|
740 |
|
if (do_pot) then |
741 |
|
#ifdef IS_MPI |
742 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
745 |
|
pot = pot + epot |
746 |
|
#endif |
747 |
|
endif |
748 |
< |
|
748 |
> |
|
749 |
|
#ifdef IS_MPI |
750 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
751 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
752 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
753 |
< |
|
753 |
> |
|
754 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
755 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
756 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
757 |
< |
|
757 |
> |
|
758 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
759 |
|
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
760 |
|
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
789 |
|
f(1,atom1) = f(1,atom1) + dudx |
790 |
|
f(2,atom1) = f(2,atom1) + dudy |
791 |
|
f(3,atom1) = f(3,atom1) + dudz |
792 |
< |
|
792 |
> |
|
793 |
|
f(1,atom2) = f(1,atom2) - dudx |
794 |
|
f(2,atom2) = f(2,atom2) - dudy |
795 |
|
f(3,atom2) = f(3,atom2) - dudz |
796 |
< |
|
796 |
> |
|
797 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
798 |
|
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
799 |
|
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
825 |
|
endif |
826 |
|
|
827 |
|
#endif |
828 |
< |
|
828 |
> |
|
829 |
|
#ifdef IS_MPI |
830 |
|
id1 = AtomRowToGlobal(atom1) |
831 |
|
id2 = AtomColToGlobal(atom2) |
835 |
|
#endif |
836 |
|
|
837 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
838 |
< |
|
838 |
> |
|
839 |
|
fpair(1) = fpair(1) + dudx |
840 |
|
fpair(2) = fpair(2) + dudy |
841 |
|
fpair(3) = fpair(3) + dudz |
844 |
|
|
845 |
|
return |
846 |
|
end subroutine doElectrostaticPair |
847 |
< |
|
847 |
> |
|
848 |
> |
!! calculates the switching functions and their derivatives for a given |
849 |
> |
subroutine calc_switch(r, mu, scale, dscale) |
850 |
> |
|
851 |
> |
real (kind=dp), intent(in) :: r, mu |
852 |
> |
real (kind=dp), intent(inout) :: scale, dscale |
853 |
> |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
854 |
> |
|
855 |
> |
! distances must be in angstroms |
856 |
> |
rl = 2.75d0 |
857 |
> |
ru = 3.75d0 |
858 |
> |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
859 |
> |
minRatio = mulow / (mu*mu) |
860 |
> |
scaleVal = 1.0d0 - minRatio |
861 |
> |
|
862 |
> |
if (r.lt.rl) then |
863 |
> |
scale = minRatio |
864 |
> |
dscale = 0.0d0 |
865 |
> |
elseif (r.gt.ru) then |
866 |
> |
scale = 1.0d0 |
867 |
> |
dscale = 0.0d0 |
868 |
> |
else |
869 |
> |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
870 |
> |
/ ((ru - rl)**3) |
871 |
> |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
872 |
> |
endif |
873 |
> |
|
874 |
> |
return |
875 |
> |
end subroutine calc_switch |
876 |
> |
|
877 |
> |
subroutine destroyElectrostaticTypes() |
878 |
> |
|
879 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
880 |
> |
|
881 |
> |
end subroutine destroyElectrostaticTypes |
882 |
> |
|
883 |
|
end module electrostatic_module |