40 |
|
!! |
41 |
|
|
42 |
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module electrostatic_module |
43 |
< |
|
43 |
> |
|
44 |
|
use force_globals |
45 |
|
use definitions |
46 |
|
use atype_module |
76 |
|
public :: doElectrostaticPair |
77 |
|
public :: getCharge |
78 |
|
public :: getDipoleMoment |
79 |
+ |
public :: pre22 |
80 |
+ |
public :: destroyElectrostaticTypes |
81 |
|
|
82 |
|
type :: Electrostatic |
83 |
|
integer :: c_ident |
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) |
101 |
< |
|
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 |
|
|
111 |
|
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, corrMethod, rcuti) |
311 |
> |
|
312 |
|
logical, intent(in) :: do_pot |
313 |
< |
|
313 |
> |
|
314 |
|
integer, intent(in) :: atom1, atom2 |
315 |
|
integer :: localError |
316 |
+ |
integer, intent(in) :: corrMethod |
317 |
|
|
318 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
318 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcuti |
319 |
|
real(kind=dp), intent(in), dimension(3) :: d |
320 |
|
real(kind=dp), intent(inout) :: vpair |
321 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
322 |
|
|
323 |
< |
real( kind = dp ) :: pot |
323 |
> |
real( kind = dp ) :: pot, swi |
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 |
342 |
|
real (kind=dp) :: cx2, cy2, cz2 |
343 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
344 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
345 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
345 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
346 |
|
real (kind=dp) :: xhat, yhat, zhat |
347 |
|
real (kind=dp) :: dudx, dudy, dudz |
348 |
< |
real (kind=dp) :: drdxj, drdyj, drdzj |
349 |
< |
real (kind=dp) :: scale, sc2, bigR |
348 |
> |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
349 |
> |
real (kind=dp) :: rcuti2, rcuti3, rcuti4 |
350 |
|
|
351 |
|
if (.not.allocated(ElectrostaticMap)) then |
352 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
369 |
|
yhat = d(2) * riji |
370 |
|
zhat = d(3) * riji |
371 |
|
|
372 |
< |
drdxj = xhat |
373 |
< |
drdyj = yhat |
374 |
< |
drdzj = zhat |
372 |
> |
rcuti2 = rcuti*rcuti |
373 |
> |
rcuti3 = rcuti2*rcuti |
374 |
> |
rcuti4 = rcuti2*rcuti2 |
375 |
|
|
376 |
< |
!! logicals |
376 |
> |
swi = 1.0d0 / sw |
377 |
|
|
378 |
+ |
!! logicals |
379 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
380 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
381 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
382 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
383 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
384 |
|
|
385 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
386 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
387 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
388 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
389 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
390 |
|
|
391 |
|
if (i_is_Charge) then |
392 |
|
q_i = ElectrostaticMap(me1)%charge |
393 |
|
endif |
394 |
< |
|
394 |
> |
|
395 |
|
if (i_is_Dipole) then |
396 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
397 |
|
#ifdef IS_MPI |
408 |
|
if (i_is_SplitDipole) then |
409 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
410 |
|
endif |
411 |
< |
|
411 |
> |
|
412 |
|
endif |
413 |
|
|
414 |
|
if (i_is_Quadrupole) then |
441 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
442 |
|
endif |
443 |
|
|
434 |
– |
|
444 |
|
if (j_is_Charge) then |
445 |
|
q_j = ElectrostaticMap(me2)%charge |
446 |
|
endif |
447 |
< |
|
447 |
> |
|
448 |
|
if (j_is_Dipole) then |
449 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
450 |
|
#ifdef IS_MPI |
456 |
|
uz_j(2) = eFrame(6,atom2) |
457 |
|
uz_j(3) = eFrame(9,atom2) |
458 |
|
#endif |
459 |
< |
ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj |
459 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
460 |
|
|
461 |
|
if (j_is_SplitDipole) then |
462 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
492 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
493 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
494 |
|
endif |
495 |
+ |
|
496 |
+ |
!!$ switcher = 1.0d0 |
497 |
+ |
!!$ dswitcher = 0.0d0 |
498 |
+ |
!!$ ebalance = 0.0d0 |
499 |
+ |
!!$ ! weaken the dipole interaction at close range for TAP water |
500 |
+ |
!!$ if (j_is_Tap .and. i_is_Tap) then |
501 |
+ |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
502 |
+ |
!!$ endif |
503 |
|
|
504 |
|
epot = 0.0_dp |
505 |
|
dudx = 0.0_dp |
517 |
|
if (i_is_Charge) then |
518 |
|
|
519 |
|
if (j_is_Charge) then |
503 |
– |
|
504 |
– |
vterm = pre11 * q_i * q_j * riji |
505 |
– |
vpair = vpair + vterm |
506 |
– |
epot = epot + sw*vterm |
520 |
|
|
521 |
< |
dudr = - sw * vterm * riji |
521 |
> |
if (corrMethod .eq. 1) then |
522 |
> |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
523 |
|
|
524 |
< |
dudx = dudx + dudr * drdxj |
525 |
< |
dudy = dudy + dudr * drdyj |
526 |
< |
dudz = dudz + dudr * drdzj |
527 |
< |
|
524 |
> |
vpair = vpair + vterm |
525 |
> |
epot = epot + sw * vterm |
526 |
> |
|
527 |
> |
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
528 |
> |
|
529 |
> |
dudx = dudx + dudr * d(1) |
530 |
> |
dudy = dudy + dudr * d(2) |
531 |
> |
dudz = dudz + dudr * d(3) |
532 |
> |
|
533 |
> |
else |
534 |
> |
vterm = pre11 * q_i * q_j * riji |
535 |
> |
|
536 |
> |
vpair = vpair + vterm |
537 |
> |
epot = epot + sw * vterm |
538 |
> |
|
539 |
> |
dudr = - sw * vterm * riji |
540 |
> |
|
541 |
> |
dudx = dudx + dudr * xhat |
542 |
> |
dudy = dudy + dudr * yhat |
543 |
> |
dudz = dudz + dudr * zhat |
544 |
> |
|
545 |
> |
endif |
546 |
> |
|
547 |
|
endif |
548 |
|
|
549 |
|
if (j_is_Dipole) then |
550 |
|
|
551 |
< |
if (j_is_SplitDipole) then |
519 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
520 |
< |
ri = 1.0_dp / BigR |
521 |
< |
scale = rij * ri |
522 |
< |
else |
523 |
< |
ri = riji |
524 |
< |
scale = 1.0_dp |
525 |
< |
endif |
551 |
> |
pref = sw * pre12 * q_i * mu_j |
552 |
|
|
553 |
< |
ri2 = ri * ri |
554 |
< |
ri3 = ri2 * ri |
555 |
< |
sc2 = scale * scale |
553 |
> |
if (corrMethod .eq. 1) then |
554 |
> |
ri2 = riji * riji |
555 |
> |
ri3 = ri2 * riji |
556 |
> |
|
557 |
> |
vterm = - pref * ct_j * (ri2 - rcuti2) |
558 |
> |
vpair = vpair + swi*vterm |
559 |
> |
epot = epot + vterm |
560 |
|
|
561 |
< |
pref = pre12 * q_i * mu_j |
562 |
< |
vterm = pref * ct_j * ri2 * scale |
563 |
< |
vpair = vpair + vterm |
564 |
< |
epot = epot + sw * vterm |
561 |
> |
!! this has a + sign in the () because the rij vector is |
562 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
563 |
> |
!! as the point dipole, which is atom j in this case. |
564 |
> |
|
565 |
> |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
566 |
> |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
567 |
> |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
568 |
> |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
569 |
> |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
570 |
> |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
571 |
> |
|
572 |
> |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
573 |
> |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
574 |
> |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
575 |
|
|
576 |
< |
!! this has a + sign in the () because the rij vector is |
577 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
578 |
< |
!! as the point dipole, which is atom j in this case. |
579 |
< |
|
580 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_j(1) + 3.0d0*ct_j*xhat*sc2) |
581 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_j(2) + 3.0d0*ct_j*yhat*sc2) |
582 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_j(3) + 3.0d0*ct_j*zhat*sc2) |
576 |
> |
else |
577 |
> |
if (j_is_SplitDipole) then |
578 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
579 |
> |
ri = 1.0_dp / BigR |
580 |
> |
scale = rij * ri |
581 |
> |
else |
582 |
> |
ri = riji |
583 |
> |
scale = 1.0_dp |
584 |
> |
endif |
585 |
> |
|
586 |
> |
ri2 = ri * ri |
587 |
> |
ri3 = ri2 * ri |
588 |
> |
sc2 = scale * scale |
589 |
> |
|
590 |
> |
vterm = - pref * ct_j * ri2 * scale |
591 |
> |
vpair = vpair + swi * vterm |
592 |
> |
epot = epot + vterm |
593 |
> |
|
594 |
> |
!! this has a + sign in the () because the rij vector is |
595 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
596 |
> |
!! as the point dipole, which is atom j in this case. |
597 |
> |
|
598 |
> |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
599 |
> |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
600 |
> |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
601 |
> |
|
602 |
> |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
603 |
> |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
604 |
> |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
605 |
|
|
606 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
545 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
546 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
547 |
< |
|
606 |
> |
endif |
607 |
|
endif |
608 |
|
|
609 |
|
if (j_is_Quadrupole) then |
615 |
|
cz2 = cz_j * cz_j |
616 |
|
|
617 |
|
|
618 |
< |
pref = pre14 * q_i / 6.0_dp |
560 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
561 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
562 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
563 |
< |
vpair = vpair + vterm |
564 |
< |
epot = epot + sw * vterm |
618 |
> |
pref = sw * pre14 * q_i / 3.0_dp |
619 |
|
|
620 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( & |
621 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
622 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
623 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
624 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( & |
625 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
626 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
627 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
628 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( & |
629 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
630 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
631 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
620 |
> |
if (corrMethod .eq. 1) then |
621 |
> |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
622 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
623 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
624 |
> |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
625 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
626 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
627 |
> |
vpair = vpair + swi*( vterm1 - vterm2 ) |
628 |
> |
epot = epot + ( vterm1 - vterm2 ) |
629 |
> |
|
630 |
> |
dudx = dudx - (5.0_dp * & |
631 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
632 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
633 |
> |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
634 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
635 |
> |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
636 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
637 |
> |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
638 |
> |
dudy = dudy - (5.0_dp * & |
639 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
640 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
641 |
> |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
642 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
643 |
> |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
644 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
645 |
> |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
646 |
> |
dudz = dudz - (5.0_dp * & |
647 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
648 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
649 |
> |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
650 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
651 |
> |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
652 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
653 |
> |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
654 |
> |
|
655 |
> |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
656 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
657 |
> |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
658 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
659 |
> |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
660 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
661 |
> |
|
662 |
> |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
663 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
664 |
> |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
665 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
666 |
> |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
667 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
668 |
> |
|
669 |
> |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
670 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
671 |
> |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
672 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
673 |
> |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
674 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
675 |
> |
|
676 |
> |
else |
677 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
678 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
679 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
680 |
> |
vpair = vpair + swi * vterm |
681 |
> |
epot = epot + vterm |
682 |
> |
|
683 |
> |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
684 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
685 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
686 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
687 |
> |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
688 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
689 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
690 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
691 |
> |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
692 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
693 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
694 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
695 |
> |
|
696 |
> |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
697 |
> |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
698 |
> |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
699 |
> |
|
700 |
> |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
701 |
> |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
702 |
> |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
703 |
> |
|
704 |
> |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
705 |
> |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
706 |
> |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
707 |
|
|
708 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
580 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
581 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
582 |
< |
|
583 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
584 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
585 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
586 |
< |
|
587 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
588 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
589 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
708 |
> |
endif |
709 |
|
endif |
591 |
– |
|
710 |
|
endif |
711 |
< |
|
711 |
> |
|
712 |
|
if (i_is_Dipole) then |
713 |
< |
|
713 |
> |
|
714 |
|
if (j_is_Charge) then |
715 |
|
|
716 |
< |
if (i_is_SplitDipole) then |
599 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
600 |
< |
ri = 1.0_dp / BigR |
601 |
< |
scale = rij * ri |
602 |
< |
else |
603 |
< |
ri = riji |
604 |
< |
scale = 1.0_dp |
605 |
< |
endif |
716 |
> |
pref = sw * pre12 * q_j * mu_i |
717 |
|
|
718 |
< |
ri2 = ri * ri |
719 |
< |
ri3 = ri2 * ri |
720 |
< |
sc2 = scale * scale |
610 |
< |
|
611 |
< |
pref = pre12 * q_j * mu_i |
612 |
< |
vterm = pref * ct_i * ri2 * scale |
613 |
< |
vpair = vpair + vterm |
614 |
< |
epot = epot + sw * vterm |
718 |
> |
if (corrMethod .eq. 1) then |
719 |
> |
ri2 = riji * riji |
720 |
> |
ri3 = ri2 * riji |
721 |
|
|
722 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
723 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
724 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
722 |
> |
vterm = pref * ct_i * (ri2 - rcuti2) |
723 |
> |
vpair = vpair + swi * vterm |
724 |
> |
epot = epot + vterm |
725 |
> |
|
726 |
> |
!! this has a + sign in the () because the rij vector is |
727 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
728 |
> |
!! as the point dipole, which is atom j in this case. |
729 |
> |
|
730 |
> |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
731 |
> |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
732 |
> |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
733 |
> |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
734 |
> |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
735 |
> |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
736 |
> |
|
737 |
> |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
738 |
> |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
739 |
> |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
740 |
|
|
620 |
– |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
621 |
– |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
622 |
– |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
623 |
– |
endif |
624 |
– |
|
625 |
– |
if (j_is_Dipole) then |
626 |
– |
|
627 |
– |
if (i_is_SplitDipole) then |
628 |
– |
if (j_is_SplitDipole) then |
629 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
630 |
– |
else |
631 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
632 |
– |
endif |
633 |
– |
ri = 1.0_dp / BigR |
634 |
– |
scale = rij * ri |
741 |
|
else |
742 |
< |
if (j_is_SplitDipole) then |
743 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
742 |
> |
if (i_is_SplitDipole) then |
743 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
744 |
|
ri = 1.0_dp / BigR |
745 |
< |
scale = rij * ri |
746 |
< |
else |
745 |
> |
scale = rij * ri |
746 |
> |
else |
747 |
|
ri = riji |
748 |
|
scale = 1.0_dp |
749 |
|
endif |
750 |
+ |
|
751 |
+ |
ri2 = ri * ri |
752 |
+ |
ri3 = ri2 * ri |
753 |
+ |
sc2 = scale * scale |
754 |
+ |
|
755 |
+ |
vterm = pref * ct_i * ri2 * scale |
756 |
+ |
vpair = vpair + swi * vterm |
757 |
+ |
epot = epot + vterm |
758 |
+ |
|
759 |
+ |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
760 |
+ |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
761 |
+ |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
762 |
+ |
|
763 |
+ |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
764 |
+ |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
765 |
+ |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
766 |
|
endif |
767 |
+ |
endif |
768 |
|
|
769 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
769 |
> |
if (j_is_Dipole) then |
770 |
|
|
771 |
< |
ri2 = ri * ri |
649 |
< |
ri3 = ri2 * ri |
650 |
< |
ri4 = ri2 * ri2 |
651 |
< |
sc2 = scale * scale |
771 |
> |
pref = sw * pre22 * mu_i * mu_j |
772 |
|
|
773 |
< |
pref = pre22 * mu_i * mu_j |
774 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
775 |
< |
vpair = vpair + vterm |
776 |
< |
epot = epot + sw * vterm |
657 |
< |
|
658 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
773 |
> |
if (corrMethod .eq. 1) then |
774 |
> |
ri2 = riji * riji |
775 |
> |
ri3 = ri2 * riji |
776 |
> |
ri4 = ri2 * ri2 |
777 |
|
|
778 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
779 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
780 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
781 |
< |
|
782 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
783 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
784 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
785 |
< |
|
786 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
787 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
788 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
778 |
> |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
779 |
> |
vpair = vpair + swi * vterm |
780 |
> |
epot = epot + vterm |
781 |
> |
|
782 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
783 |
> |
|
784 |
> |
dudx = dudx + pref*3.0d0*ri4 & |
785 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
786 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
787 |
> |
dudy = dudy + pref*3.0d0*ri4 & |
788 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
789 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
790 |
> |
dudz = dudz + pref*3.0d0*ri4 & |
791 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
792 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
793 |
> |
|
794 |
> |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
795 |
> |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
796 |
> |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
797 |
> |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
798 |
> |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
799 |
> |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
800 |
> |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
801 |
> |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
802 |
> |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
803 |
> |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
804 |
> |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
805 |
> |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
806 |
> |
else |
807 |
> |
|
808 |
> |
if (i_is_SplitDipole) then |
809 |
> |
if (j_is_SplitDipole) then |
810 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
811 |
> |
else |
812 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
813 |
> |
endif |
814 |
> |
ri = 1.0_dp / BigR |
815 |
> |
scale = rij * ri |
816 |
> |
else |
817 |
> |
if (j_is_SplitDipole) then |
818 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
819 |
> |
ri = 1.0_dp / BigR |
820 |
> |
scale = rij * ri |
821 |
> |
else |
822 |
> |
ri = riji |
823 |
> |
scale = 1.0_dp |
824 |
> |
endif |
825 |
> |
endif |
826 |
> |
|
827 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
828 |
> |
|
829 |
> |
ri2 = ri * ri |
830 |
> |
ri3 = ri2 * ri |
831 |
> |
ri4 = ri2 * ri2 |
832 |
> |
sc2 = scale * scale |
833 |
> |
|
834 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
835 |
> |
vpair = vpair + swi * vterm |
836 |
> |
epot = epot + vterm |
837 |
> |
|
838 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
839 |
> |
|
840 |
> |
dudx = dudx + pref*3.0d0*ri4*scale & |
841 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
842 |
> |
dudy = dudy + pref*3.0d0*ri4*scale & |
843 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
844 |
> |
dudz = dudz + pref*3.0d0*ri4*scale & |
845 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
846 |
> |
|
847 |
> |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
848 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
849 |
> |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
850 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
851 |
> |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
852 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
853 |
> |
|
854 |
> |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
855 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
856 |
> |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
857 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
858 |
> |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
859 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
860 |
> |
endif |
861 |
|
endif |
672 |
– |
|
862 |
|
endif |
863 |
|
|
864 |
|
if (i_is_Quadrupole) then |
865 |
|
if (j_is_Charge) then |
866 |
< |
|
866 |
> |
|
867 |
|
ri2 = riji * riji |
868 |
|
ri3 = ri2 * riji |
869 |
|
ri4 = ri2 * ri2 |
870 |
|
cx2 = cx_i * cx_i |
871 |
|
cy2 = cy_i * cy_i |
872 |
|
cz2 = cz_i * cz_i |
873 |
< |
|
874 |
< |
pref = pre14 * q_j / 6.0_dp |
875 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
876 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
877 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
878 |
< |
vpair = vpair + vterm |
879 |
< |
epot = epot + sw * vterm |
880 |
< |
|
881 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( & |
882 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
883 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
884 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
885 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( & |
886 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
887 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
888 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
889 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( & |
890 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
891 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
892 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
893 |
< |
|
894 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
895 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
896 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
897 |
< |
|
898 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
899 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
900 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
901 |
< |
|
902 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
903 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
904 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
873 |
> |
|
874 |
> |
pref = sw * pre14 * q_j / 3.0_dp |
875 |
> |
|
876 |
> |
if (corrMethod .eq. 1) then |
877 |
> |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
878 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
879 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
880 |
> |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
881 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
882 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
883 |
> |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
884 |
> |
epot = epot + ( vterm1 - vterm2 ) |
885 |
> |
|
886 |
> |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
887 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
888 |
> |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
889 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
890 |
> |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
891 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
892 |
> |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
893 |
> |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
894 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
895 |
> |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
896 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
897 |
> |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
898 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
899 |
> |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
900 |
> |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
901 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
902 |
> |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
903 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
904 |
> |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
905 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
906 |
> |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
907 |
> |
|
908 |
> |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
909 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
910 |
> |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
911 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
912 |
> |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
913 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
914 |
> |
|
915 |
> |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
916 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
917 |
> |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
918 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
919 |
> |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
920 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
921 |
> |
|
922 |
> |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
923 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
924 |
> |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
925 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
926 |
> |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
927 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
928 |
> |
|
929 |
> |
else |
930 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
931 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
932 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
933 |
> |
vpair = vpair + swi * vterm |
934 |
> |
epot = epot + vterm |
935 |
> |
|
936 |
> |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
937 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
938 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
939 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
940 |
> |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
941 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
942 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
943 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
944 |
> |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
945 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
946 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
947 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
948 |
> |
|
949 |
> |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
950 |
> |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
951 |
> |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
952 |
> |
|
953 |
> |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
954 |
> |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
955 |
> |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
956 |
> |
|
957 |
> |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
958 |
> |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
959 |
> |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
960 |
> |
endif |
961 |
|
endif |
962 |
|
endif |
963 |
< |
|
964 |
< |
|
963 |
> |
|
964 |
> |
|
965 |
|
if (do_pot) then |
966 |
|
#ifdef IS_MPI |
967 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
970 |
|
pot = pot + epot |
971 |
|
#endif |
972 |
|
endif |
973 |
< |
|
973 |
> |
|
974 |
|
#ifdef IS_MPI |
975 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
976 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
977 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
978 |
< |
|
978 |
> |
|
979 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
980 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
981 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
982 |
< |
|
982 |
> |
|
983 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
984 |
|
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
985 |
|
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1014 |
|
f(1,atom1) = f(1,atom1) + dudx |
1015 |
|
f(2,atom1) = f(2,atom1) + dudy |
1016 |
|
f(3,atom1) = f(3,atom1) + dudz |
1017 |
< |
|
1017 |
> |
|
1018 |
|
f(1,atom2) = f(1,atom2) - dudx |
1019 |
|
f(2,atom2) = f(2,atom2) - dudy |
1020 |
|
f(3,atom2) = f(3,atom2) - dudz |
1021 |
< |
|
1021 |
> |
|
1022 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1023 |
|
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1024 |
|
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1050 |
|
endif |
1051 |
|
|
1052 |
|
#endif |
1053 |
< |
|
1053 |
> |
|
1054 |
|
#ifdef IS_MPI |
1055 |
|
id1 = AtomRowToGlobal(atom1) |
1056 |
|
id2 = AtomColToGlobal(atom2) |
1060 |
|
#endif |
1061 |
|
|
1062 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1063 |
< |
|
1063 |
> |
|
1064 |
|
fpair(1) = fpair(1) + dudx |
1065 |
|
fpair(2) = fpair(2) + dudy |
1066 |
|
fpair(3) = fpair(3) + dudz |
1069 |
|
|
1070 |
|
return |
1071 |
|
end subroutine doElectrostaticPair |
1072 |
< |
|
1072 |
> |
|
1073 |
> |
!! calculates the switching functions and their derivatives for a given |
1074 |
> |
subroutine calc_switch(r, mu, scale, dscale) |
1075 |
> |
|
1076 |
> |
real (kind=dp), intent(in) :: r, mu |
1077 |
> |
real (kind=dp), intent(inout) :: scale, dscale |
1078 |
> |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
1079 |
> |
|
1080 |
> |
! distances must be in angstroms |
1081 |
> |
rl = 2.75d0 |
1082 |
> |
ru = 3.75d0 |
1083 |
> |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
1084 |
> |
minRatio = mulow / (mu*mu) |
1085 |
> |
scaleVal = 1.0d0 - minRatio |
1086 |
> |
|
1087 |
> |
if (r.lt.rl) then |
1088 |
> |
scale = minRatio |
1089 |
> |
dscale = 0.0d0 |
1090 |
> |
elseif (r.gt.ru) then |
1091 |
> |
scale = 1.0d0 |
1092 |
> |
dscale = 0.0d0 |
1093 |
> |
else |
1094 |
> |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
1095 |
> |
/ ((ru - rl)**3) |
1096 |
> |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
1097 |
> |
endif |
1098 |
> |
|
1099 |
> |
return |
1100 |
> |
end subroutine calc_switch |
1101 |
> |
|
1102 |
> |
subroutine destroyElectrostaticTypes() |
1103 |
> |
|
1104 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1105 |
> |
|
1106 |
> |
end subroutine destroyElectrostaticTypes |
1107 |
> |
|
1108 |
|
end module electrostatic_module |