40 |
|
!! |
41 |
|
|
42 |
|
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 |
< |
|
311 |
> |
|
312 |
|
logical, intent(in) :: do_pot |
313 |
< |
|
313 |
> |
|
314 |
|
integer, intent(in) :: atom1, atom2 |
315 |
|
integer :: localError |
316 |
|
|
323 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
324 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
325 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
321 |
– |
|
322 |
– |
real (kind = dp), dimension(3) :: ul_i |
323 |
– |
real (kind = dp), dimension(3) :: ul_j |
326 |
|
|
327 |
+ |
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
328 |
+ |
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
329 |
+ |
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
330 |
+ |
real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j |
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 |
338 |
+ |
real (kind=dp) :: qxx_j, qyy_j, qzz_j |
339 |
+ |
real (kind=dp) :: cx_i, cy_i, cz_i |
340 |
+ |
real (kind=dp) :: cx_j, cy_j, cz_j |
341 |
+ |
real (kind=dp) :: cx2, cy2, cz2 |
342 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
343 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
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) :: drdxj, drdyj, drdzj |
335 |
< |
real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz |
336 |
< |
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!") |
367 |
|
yhat = d(2) * riji |
368 |
|
zhat = d(3) * riji |
369 |
|
|
359 |
– |
drdxj = xhat |
360 |
– |
drdyj = yhat |
361 |
– |
drdzj = zhat |
362 |
– |
|
370 |
|
!! logicals |
364 |
– |
|
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 |
385 |
|
endif |
386 |
< |
|
386 |
> |
|
387 |
|
if (i_is_Dipole) then |
388 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
389 |
|
#ifdef IS_MPI |
390 |
< |
ul_i(1) = eFrame_Row(3,atom1) |
391 |
< |
ul_i(2) = eFrame_Row(6,atom1) |
392 |
< |
ul_i(3) = eFrame_Row(9,atom1) |
390 |
> |
uz_i(1) = eFrame_Row(3,atom1) |
391 |
> |
uz_i(2) = eFrame_Row(6,atom1) |
392 |
> |
uz_i(3) = eFrame_Row(9,atom1) |
393 |
|
#else |
394 |
< |
ul_i(1) = eFrame(3,atom1) |
395 |
< |
ul_i(2) = eFrame(6,atom1) |
396 |
< |
ul_i(3) = eFrame(9,atom1) |
394 |
> |
uz_i(1) = eFrame(3,atom1) |
395 |
> |
uz_i(2) = eFrame(6,atom1) |
396 |
> |
uz_i(3) = eFrame(9,atom1) |
397 |
|
#endif |
398 |
< |
ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj |
398 |
> |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
399 |
|
|
400 |
|
if (i_is_SplitDipole) then |
401 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
402 |
|
endif |
403 |
< |
|
403 |
> |
|
404 |
|
endif |
405 |
|
|
406 |
+ |
if (i_is_Quadrupole) then |
407 |
+ |
qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1) |
408 |
+ |
qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2) |
409 |
+ |
qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3) |
410 |
+ |
#ifdef IS_MPI |
411 |
+ |
ux_i(1) = eFrame_Row(1,atom1) |
412 |
+ |
ux_i(2) = eFrame_Row(4,atom1) |
413 |
+ |
ux_i(3) = eFrame_Row(7,atom1) |
414 |
+ |
uy_i(1) = eFrame_Row(2,atom1) |
415 |
+ |
uy_i(2) = eFrame_Row(5,atom1) |
416 |
+ |
uy_i(3) = eFrame_Row(8,atom1) |
417 |
+ |
uz_i(1) = eFrame_Row(3,atom1) |
418 |
+ |
uz_i(2) = eFrame_Row(6,atom1) |
419 |
+ |
uz_i(3) = eFrame_Row(9,atom1) |
420 |
+ |
#else |
421 |
+ |
ux_i(1) = eFrame(1,atom1) |
422 |
+ |
ux_i(2) = eFrame(4,atom1) |
423 |
+ |
ux_i(3) = eFrame(7,atom1) |
424 |
+ |
uy_i(1) = eFrame(2,atom1) |
425 |
+ |
uy_i(2) = eFrame(5,atom1) |
426 |
+ |
uy_i(3) = eFrame(8,atom1) |
427 |
+ |
uz_i(1) = eFrame(3,atom1) |
428 |
+ |
uz_i(2) = eFrame(6,atom1) |
429 |
+ |
uz_i(3) = eFrame(9,atom1) |
430 |
+ |
#endif |
431 |
+ |
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
432 |
+ |
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
433 |
+ |
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
434 |
+ |
endif |
435 |
+ |
|
436 |
|
if (j_is_Charge) then |
437 |
|
q_j = ElectrostaticMap(me2)%charge |
438 |
|
endif |
439 |
< |
|
439 |
> |
|
440 |
|
if (j_is_Dipole) then |
441 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
442 |
|
#ifdef IS_MPI |
443 |
< |
ul_j(1) = eFrame_Col(3,atom2) |
444 |
< |
ul_j(2) = eFrame_Col(6,atom2) |
445 |
< |
ul_j(3) = eFrame_Col(9,atom2) |
443 |
> |
uz_j(1) = eFrame_Col(3,atom2) |
444 |
> |
uz_j(2) = eFrame_Col(6,atom2) |
445 |
> |
uz_j(3) = eFrame_Col(9,atom2) |
446 |
|
#else |
447 |
< |
ul_j(1) = eFrame(3,atom2) |
448 |
< |
ul_j(2) = eFrame(6,atom2) |
449 |
< |
ul_j(3) = eFrame(9,atom2) |
447 |
> |
uz_j(1) = eFrame(3,atom2) |
448 |
> |
uz_j(2) = eFrame(6,atom2) |
449 |
> |
uz_j(3) = eFrame(9,atom2) |
450 |
|
#endif |
451 |
< |
ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj |
451 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
452 |
|
|
453 |
|
if (j_is_SplitDipole) then |
454 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
455 |
|
endif |
456 |
|
endif |
457 |
|
|
458 |
+ |
if (j_is_Quadrupole) then |
459 |
+ |
qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1) |
460 |
+ |
qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2) |
461 |
+ |
qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3) |
462 |
+ |
#ifdef IS_MPI |
463 |
+ |
ux_j(1) = eFrame_Col(1,atom2) |
464 |
+ |
ux_j(2) = eFrame_Col(4,atom2) |
465 |
+ |
ux_j(3) = eFrame_Col(7,atom2) |
466 |
+ |
uy_j(1) = eFrame_Col(2,atom2) |
467 |
+ |
uy_j(2) = eFrame_Col(5,atom2) |
468 |
+ |
uy_j(3) = eFrame_Col(8,atom2) |
469 |
+ |
uz_j(1) = eFrame_Col(3,atom2) |
470 |
+ |
uz_j(2) = eFrame_Col(6,atom2) |
471 |
+ |
uz_j(3) = eFrame_Col(9,atom2) |
472 |
+ |
#else |
473 |
+ |
ux_j(1) = eFrame(1,atom2) |
474 |
+ |
ux_j(2) = eFrame(4,atom2) |
475 |
+ |
ux_j(3) = eFrame(7,atom2) |
476 |
+ |
uy_j(1) = eFrame(2,atom2) |
477 |
+ |
uy_j(2) = eFrame(5,atom2) |
478 |
+ |
uy_j(3) = eFrame(8,atom2) |
479 |
+ |
uz_j(1) = eFrame(3,atom2) |
480 |
+ |
uz_j(2) = eFrame(6,atom2) |
481 |
+ |
uz_j(3) = eFrame(9,atom2) |
482 |
+ |
#endif |
483 |
+ |
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
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 |
+ |
!!$ ebalance = 0.0d0 |
491 |
+ |
!!$ ! weaken the dipole interaction at close range for TAP water |
492 |
+ |
!!$ if (j_is_Tap .and. i_is_Tap) then |
493 |
+ |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
494 |
+ |
!!$ endif |
495 |
+ |
|
496 |
|
epot = 0.0_dp |
497 |
|
dudx = 0.0_dp |
498 |
|
dudy = 0.0_dp |
499 |
|
dudz = 0.0_dp |
500 |
|
|
501 |
< |
duduix = 0.0_dp |
502 |
< |
duduiy = 0.0_dp |
503 |
< |
duduiz = 0.0_dp |
501 |
> |
dudux_i = 0.0_dp |
502 |
> |
duduy_i = 0.0_dp |
503 |
> |
duduz_i = 0.0_dp |
504 |
|
|
505 |
< |
dudujx = 0.0_dp |
506 |
< |
dudujy = 0.0_dp |
507 |
< |
dudujz = 0.0_dp |
505 |
> |
dudux_j = 0.0_dp |
506 |
> |
duduy_j = 0.0_dp |
507 |
> |
duduz_j = 0.0_dp |
508 |
|
|
509 |
|
if (i_is_Charge) then |
510 |
|
|
511 |
|
if (j_is_Charge) then |
512 |
< |
|
512 |
> |
|
513 |
|
vterm = pre11 * q_i * q_j * riji |
514 |
|
vpair = vpair + vterm |
515 |
|
epot = epot + sw*vterm |
516 |
|
|
517 |
|
dudr = - sw * vterm * riji |
518 |
|
|
519 |
< |
dudx = dudx + dudr * drdxj |
520 |
< |
dudy = dudy + dudr * drdyj |
521 |
< |
dudz = dudz + dudr * drdzj |
522 |
< |
|
519 |
> |
dudx = dudx + dudr * xhat |
520 |
> |
dudy = dudy + dudr * yhat |
521 |
> |
dudz = dudz + dudr * zhat |
522 |
> |
|
523 |
|
endif |
524 |
|
|
525 |
|
if (j_is_Dipole) then |
536 |
|
ri2 = ri * ri |
537 |
|
ri3 = ri2 * ri |
538 |
|
sc2 = scale * scale |
539 |
< |
|
539 |
> |
|
540 |
|
pref = pre12 * q_i * mu_j |
541 |
< |
vterm = pref * ct_j * ri2 * scale |
541 |
> |
vterm = - pref * ct_j * ri2 * scale |
542 |
|
vpair = vpair + vterm |
543 |
|
epot = epot + sw * vterm |
544 |
|
|
546 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
547 |
|
!! as the point dipole, which is atom j in this case. |
548 |
|
|
549 |
< |
dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2) |
550 |
< |
dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2) |
551 |
< |
dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2) |
549 |
> |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
550 |
> |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
551 |
> |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
552 |
|
|
553 |
< |
dudujx = dudujx - pref * sw * ri2 * xhat * scale |
554 |
< |
dudujy = dudujy - pref * sw * ri2 * yhat * scale |
555 |
< |
dudujz = dudujz - pref * sw * ri2 * zhat * scale |
556 |
< |
|
553 |
> |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
554 |
> |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
555 |
> |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
556 |
> |
|
557 |
|
endif |
558 |
|
|
559 |
< |
endif |
560 |
< |
|
559 |
> |
if (j_is_Quadrupole) then |
560 |
> |
ri2 = riji * riji |
561 |
> |
ri3 = ri2 * riji |
562 |
> |
ri4 = ri2 * ri2 |
563 |
> |
cx2 = cx_j * cx_j |
564 |
> |
cy2 = cy_j * cy_j |
565 |
> |
cz2 = cz_j * cz_j |
566 |
> |
|
567 |
> |
|
568 |
> |
pref = pre14 * q_i / 3.0_dp |
569 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
570 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
571 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
572 |
> |
vpair = vpair + vterm |
573 |
> |
epot = epot + sw * vterm |
574 |
> |
|
575 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
576 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
577 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
578 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
579 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
580 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
581 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
582 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
583 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
584 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
585 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
586 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
587 |
> |
|
588 |
> |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
589 |
> |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
590 |
> |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
591 |
> |
|
592 |
> |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
593 |
> |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
594 |
> |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
595 |
> |
|
596 |
> |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
597 |
> |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
598 |
> |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
599 |
> |
endif |
600 |
> |
|
601 |
> |
endif |
602 |
> |
|
603 |
|
if (i_is_Dipole) then |
604 |
< |
|
604 |
> |
|
605 |
|
if (j_is_Charge) then |
606 |
|
|
607 |
|
if (i_is_SplitDipole) then |
616 |
|
ri2 = ri * ri |
617 |
|
ri3 = ri2 * ri |
618 |
|
sc2 = scale * scale |
619 |
< |
|
619 |
> |
|
620 |
|
pref = pre12 * q_j * mu_i |
621 |
|
vterm = pref * ct_i * ri2 * scale |
622 |
|
vpair = vpair + vterm |
623 |
|
epot = epot + sw * vterm |
624 |
|
|
625 |
< |
dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2) |
626 |
< |
dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2) |
627 |
< |
dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2) |
625 |
> |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
626 |
> |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
627 |
> |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
628 |
|
|
629 |
< |
duduix = duduix + pref * sw * ri2 * xhat * scale |
630 |
< |
duduiy = duduiy + pref * sw * ri2 * yhat * scale |
631 |
< |
duduiz = duduiz + pref * sw * ri2 * zhat * scale |
629 |
> |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
630 |
> |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
631 |
> |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
632 |
|
endif |
633 |
|
|
634 |
|
if (j_is_Dipole) then |
652 |
|
endif |
653 |
|
endif |
654 |
|
|
655 |
< |
ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3) |
655 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
656 |
|
|
657 |
|
ri2 = ri * ri |
658 |
|
ri3 = ri2 * ri |
663 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
664 |
|
vpair = vpair + vterm |
665 |
|
epot = epot + sw * vterm |
666 |
< |
|
666 |
> |
|
667 |
|
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
668 |
|
|
669 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1)) |
670 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2)) |
671 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3)) |
669 |
> |
dudx = dudx + pref*sw*3.0d0*ri4*scale & |
670 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
671 |
> |
dudy = dudy + pref*sw*3.0d0*ri4*scale & |
672 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
673 |
> |
dudz = dudz + pref*sw*3.0d0*ri4*scale & |
674 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
675 |
|
|
676 |
< |
duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2) |
677 |
< |
duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2) |
678 |
< |
duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2) |
676 |
> |
duduz_i(1) = duduz_i(1) + pref*sw*ri3 & |
677 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
678 |
> |
duduz_i(2) = duduz_i(2) + pref*sw*ri3 & |
679 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
680 |
> |
duduz_i(3) = duduz_i(3) + pref*sw*ri3 & |
681 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
682 |
|
|
683 |
< |
dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2) |
684 |
< |
dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2) |
685 |
< |
dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2) |
683 |
> |
duduz_j(1) = duduz_j(1) + pref*sw*ri3 & |
684 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
685 |
> |
duduz_j(2) = duduz_j(2) + pref*sw*ri3 & |
686 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
687 |
> |
duduz_j(3) = duduz_j(3) + pref*sw*ri3 & |
688 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
689 |
|
endif |
690 |
|
|
691 |
|
endif |
692 |
< |
|
692 |
> |
|
693 |
> |
if (i_is_Quadrupole) then |
694 |
> |
if (j_is_Charge) then |
695 |
> |
|
696 |
> |
ri2 = riji * riji |
697 |
> |
ri3 = ri2 * riji |
698 |
> |
ri4 = ri2 * ri2 |
699 |
> |
cx2 = cx_i * cx_i |
700 |
> |
cy2 = cy_i * cy_i |
701 |
> |
cz2 = cz_i * cz_i |
702 |
> |
|
703 |
> |
pref = pre14 * q_j / 3.0_dp |
704 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
705 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
706 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
707 |
> |
vpair = vpair + vterm |
708 |
> |
epot = epot + sw * vterm |
709 |
> |
|
710 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
711 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
712 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
713 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
714 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
715 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
716 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
717 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
718 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
719 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
720 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
721 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
722 |
> |
|
723 |
> |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
724 |
> |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
725 |
> |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
726 |
> |
|
727 |
> |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
728 |
> |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
729 |
> |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
730 |
> |
|
731 |
> |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
732 |
> |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
733 |
> |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
734 |
> |
endif |
735 |
> |
endif |
736 |
> |
|
737 |
> |
|
738 |
|
if (do_pot) then |
739 |
|
#ifdef IS_MPI |
740 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
743 |
|
pot = pot + epot |
744 |
|
#endif |
745 |
|
endif |
746 |
< |
|
746 |
> |
|
747 |
|
#ifdef IS_MPI |
748 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
749 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
750 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
751 |
< |
|
751 |
> |
|
752 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
753 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
754 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
755 |
< |
|
755 |
> |
|
756 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
757 |
< |
t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy |
758 |
< |
t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz |
759 |
< |
t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix |
757 |
> |
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
758 |
> |
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
759 |
> |
t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
760 |
|
endif |
761 |
+ |
if (i_is_Quadrupole) then |
762 |
+ |
t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
763 |
+ |
t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
764 |
+ |
t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
765 |
|
|
766 |
+ |
t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
767 |
+ |
t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
768 |
+ |
t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
769 |
+ |
endif |
770 |
+ |
|
771 |
|
if (j_is_Dipole .or. j_is_Quadrupole) then |
772 |
< |
t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy |
773 |
< |
t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz |
774 |
< |
t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx |
772 |
> |
t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
773 |
> |
t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
774 |
> |
t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
775 |
|
endif |
776 |
+ |
if (j_is_Quadrupole) then |
777 |
+ |
t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
778 |
+ |
t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
779 |
+ |
t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
780 |
|
|
781 |
+ |
t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
782 |
+ |
t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
783 |
+ |
t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
784 |
+ |
endif |
785 |
+ |
|
786 |
|
#else |
787 |
|
f(1,atom1) = f(1,atom1) + dudx |
788 |
|
f(2,atom1) = f(2,atom1) + dudy |
789 |
|
f(3,atom1) = f(3,atom1) + dudz |
790 |
< |
|
790 |
> |
|
791 |
|
f(1,atom2) = f(1,atom2) - dudx |
792 |
|
f(2,atom2) = f(2,atom2) - dudy |
793 |
|
f(3,atom2) = f(3,atom2) - dudz |
794 |
< |
|
794 |
> |
|
795 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
796 |
< |
t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy |
797 |
< |
t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz |
798 |
< |
t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix |
796 |
> |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
797 |
> |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
798 |
> |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
799 |
|
endif |
800 |
< |
|
800 |
> |
if (i_is_Quadrupole) then |
801 |
> |
t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
802 |
> |
t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
803 |
> |
t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
804 |
> |
|
805 |
> |
t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
806 |
> |
t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
807 |
> |
t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
808 |
> |
endif |
809 |
> |
|
810 |
|
if (j_is_Dipole .or. j_is_Quadrupole) then |
811 |
< |
t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy |
812 |
< |
t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz |
813 |
< |
t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx |
811 |
> |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
812 |
> |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
813 |
> |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
814 |
|
endif |
815 |
+ |
if (j_is_Quadrupole) then |
816 |
+ |
t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
817 |
+ |
t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
818 |
+ |
t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
819 |
+ |
|
820 |
+ |
t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
821 |
+ |
t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
822 |
+ |
t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
823 |
+ |
endif |
824 |
+ |
|
825 |
|
#endif |
826 |
< |
|
826 |
> |
|
827 |
|
#ifdef IS_MPI |
828 |
|
id1 = AtomRowToGlobal(atom1) |
829 |
|
id2 = AtomColToGlobal(atom2) |
833 |
|
#endif |
834 |
|
|
835 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
836 |
< |
|
836 |
> |
|
837 |
|
fpair(1) = fpair(1) + dudx |
838 |
|
fpair(2) = fpair(2) + dudy |
839 |
|
fpair(3) = fpair(3) + dudz |
842 |
|
|
843 |
|
return |
844 |
|
end subroutine doElectrostaticPair |
845 |
< |
|
845 |
> |
|
846 |
> |
!! calculates the switching functions and their derivatives for a given |
847 |
> |
subroutine calc_switch(r, mu, scale, dscale) |
848 |
> |
|
849 |
> |
real (kind=dp), intent(in) :: r, mu |
850 |
> |
real (kind=dp), intent(inout) :: scale, dscale |
851 |
> |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
852 |
> |
|
853 |
> |
! distances must be in angstroms |
854 |
> |
rl = 2.75d0 |
855 |
> |
ru = 3.75d0 |
856 |
> |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
857 |
> |
minRatio = mulow / (mu*mu) |
858 |
> |
scaleVal = 1.0d0 - minRatio |
859 |
> |
|
860 |
> |
if (r.lt.rl) then |
861 |
> |
scale = minRatio |
862 |
> |
dscale = 0.0d0 |
863 |
> |
elseif (r.gt.ru) then |
864 |
> |
scale = 1.0d0 |
865 |
> |
dscale = 0.0d0 |
866 |
> |
else |
867 |
> |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
868 |
> |
/ ((ru - rl)**3) |
869 |
> |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
870 |
> |
endif |
871 |
> |
|
872 |
> |
return |
873 |
> |
end subroutine calc_switch |
874 |
> |
|
875 |
> |
subroutine destroyElectrostaticTypes() |
876 |
> |
|
877 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
878 |
> |
|
879 |
> |
end subroutine destroyElectrostaticTypes |
880 |
> |
|
881 |
|
end module electrostatic_module |