40 |
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!! |
41 |
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|
42 |
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module electrostatic_module |
43 |
< |
|
43 |
> |
|
44 |
|
use force_globals |
45 |
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use definitions |
46 |
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use atype_module |
54 |
|
|
55 |
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PRIVATE |
56 |
|
|
57 |
+ |
!! these prefactors convert the multipole interactions into kcal / mol |
58 |
+ |
!! all were computed assuming distances are measured in angstroms |
59 |
+ |
!! Charge-Charge, assuming charges are measured in electrons |
60 |
|
real(kind=dp), parameter :: pre11 = 332.0637778_dp |
61 |
< |
real(kind=dp), parameter :: pre12 = 69.13291783_dp |
62 |
< |
real(kind=dp), parameter :: pre22 = 14.39289874_dp |
63 |
< |
real(kind=dp), parameter :: pre14 = 0.0_dp |
61 |
> |
!! Charge-Dipole, assuming charges are measured in electrons, and |
62 |
> |
!! dipoles are measured in debyes |
63 |
> |
real(kind=dp), parameter :: pre12 = 69.13373_dp |
64 |
> |
!! Dipole-Dipole, assuming dipoles are measured in debyes |
65 |
> |
real(kind=dp), parameter :: pre22 = 14.39325_dp |
66 |
> |
!! Charge-Quadrupole, assuming charges are measured in electrons, and |
67 |
> |
!! quadrupoles are measured in 10^-26 esu cm^2 |
68 |
> |
!! This unit is also known affectionately as an esu centi-barn. |
69 |
> |
real(kind=dp), parameter :: pre14 = 69.13373_dp |
70 |
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|
71 |
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public :: newElectrostaticType |
72 |
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public :: setCharge |
76 |
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public :: doElectrostaticPair |
77 |
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public :: getCharge |
78 |
|
public :: getDipoleMoment |
79 |
+ |
public :: pre22 |
80 |
+ |
public :: destroyElectrostaticTypes |
81 |
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|
82 |
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type :: Electrostatic |
83 |
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integer :: c_ident |
85 |
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logical :: is_Dipole = .false. |
86 |
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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 |
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contains |
98 |
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|
99 |
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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 |
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logical, intent(in) :: is_Quadrupole |
107 |
+ |
logical, intent(in) :: is_Tap |
108 |
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integer, intent(out) :: status |
109 |
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integer :: nAtypes, myATID, i, j |
110 |
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|
111 |
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status = 0 |
112 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
113 |
< |
|
113 |
> |
|
114 |
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!! 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 |
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nAtypes = getSize(atypes) |
120 |
< |
|
120 |
> |
|
121 |
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if (nAtypes == 0) then |
122 |
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status = -1 |
123 |
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return |
124 |
|
end if |
125 |
< |
|
125 |
> |
|
126 |
|
if (.not. allocated(ElectrostaticMap)) then |
127 |
|
allocate(ElectrostaticMap(nAtypes)) |
128 |
|
endif |
129 |
< |
|
129 |
> |
|
130 |
|
end if |
131 |
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|
132 |
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if (myATID .gt. size(ElectrostaticMap)) then |
133 |
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status = -1 |
134 |
|
return |
135 |
|
endif |
136 |
< |
|
136 |
> |
|
137 |
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! set the values for ElectrostaticMap for this atom type: |
138 |
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|
139 |
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ElectrostaticMap(myATID)%c_ident = c_ident |
141 |
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ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
142 |
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ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
143 |
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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 |
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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 |
312 |
– |
|
313 |
– |
real (kind = dp), dimension(3) :: ul_i |
314 |
– |
real (kind = dp), dimension(3) :: ul_j |
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 |
331 |
+ |
real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j |
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 |
339 |
+ |
real (kind=dp) :: qxx_j, qyy_j, qzz_j |
340 |
+ |
real (kind=dp) :: cx_i, cy_i, cz_i |
341 |
+ |
real (kind=dp) :: cx_j, cy_j, cz_j |
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) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz |
327 |
< |
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 |
398 |
< |
ul_i(1) = eFrame_Row(3,atom1) |
399 |
< |
ul_i(2) = eFrame_Row(6,atom1) |
400 |
< |
ul_i(3) = eFrame_Row(9,atom1) |
401 |
< |
#else |
402 |
< |
ul_i(1) = eFrame(3,atom1) |
403 |
< |
ul_i(2) = eFrame(6,atom1) |
404 |
< |
ul_i(3) = eFrame(9,atom1) |
398 |
> |
uz_i(1) = eFrame_Row(3,atom1) |
399 |
> |
uz_i(2) = eFrame_Row(6,atom1) |
400 |
> |
uz_i(3) = eFrame_Row(9,atom1) |
401 |
> |
#else |
402 |
> |
uz_i(1) = eFrame(3,atom1) |
403 |
> |
uz_i(2) = eFrame(6,atom1) |
404 |
> |
uz_i(3) = eFrame(9,atom1) |
405 |
|
#endif |
406 |
< |
ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj |
406 |
> |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
407 |
|
|
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 |
415 |
+ |
qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1) |
416 |
+ |
qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2) |
417 |
+ |
qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3) |
418 |
+ |
#ifdef IS_MPI |
419 |
+ |
ux_i(1) = eFrame_Row(1,atom1) |
420 |
+ |
ux_i(2) = eFrame_Row(4,atom1) |
421 |
+ |
ux_i(3) = eFrame_Row(7,atom1) |
422 |
+ |
uy_i(1) = eFrame_Row(2,atom1) |
423 |
+ |
uy_i(2) = eFrame_Row(5,atom1) |
424 |
+ |
uy_i(3) = eFrame_Row(8,atom1) |
425 |
+ |
uz_i(1) = eFrame_Row(3,atom1) |
426 |
+ |
uz_i(2) = eFrame_Row(6,atom1) |
427 |
+ |
uz_i(3) = eFrame_Row(9,atom1) |
428 |
+ |
#else |
429 |
+ |
ux_i(1) = eFrame(1,atom1) |
430 |
+ |
ux_i(2) = eFrame(4,atom1) |
431 |
+ |
ux_i(3) = eFrame(7,atom1) |
432 |
+ |
uy_i(1) = eFrame(2,atom1) |
433 |
+ |
uy_i(2) = eFrame(5,atom1) |
434 |
+ |
uy_i(3) = eFrame(8,atom1) |
435 |
+ |
uz_i(1) = eFrame(3,atom1) |
436 |
+ |
uz_i(2) = eFrame(6,atom1) |
437 |
+ |
uz_i(3) = eFrame(9,atom1) |
438 |
+ |
#endif |
439 |
+ |
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
440 |
+ |
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
441 |
+ |
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
442 |
+ |
endif |
443 |
+ |
|
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 |
451 |
< |
ul_j(1) = eFrame_Col(3,atom2) |
452 |
< |
ul_j(2) = eFrame_Col(6,atom2) |
453 |
< |
ul_j(3) = eFrame_Col(9,atom2) |
451 |
> |
uz_j(1) = eFrame_Col(3,atom2) |
452 |
> |
uz_j(2) = eFrame_Col(6,atom2) |
453 |
> |
uz_j(3) = eFrame_Col(9,atom2) |
454 |
|
#else |
455 |
< |
ul_j(1) = eFrame(3,atom2) |
456 |
< |
ul_j(2) = eFrame(6,atom2) |
457 |
< |
ul_j(3) = eFrame(9,atom2) |
455 |
> |
uz_j(1) = eFrame(3,atom2) |
456 |
> |
uz_j(2) = eFrame(6,atom2) |
457 |
> |
uz_j(3) = eFrame(9,atom2) |
458 |
|
#endif |
459 |
< |
ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_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 |
463 |
|
endif |
464 |
|
endif |
465 |
|
|
466 |
+ |
if (j_is_Quadrupole) then |
467 |
+ |
qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1) |
468 |
+ |
qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2) |
469 |
+ |
qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3) |
470 |
+ |
#ifdef IS_MPI |
471 |
+ |
ux_j(1) = eFrame_Col(1,atom2) |
472 |
+ |
ux_j(2) = eFrame_Col(4,atom2) |
473 |
+ |
ux_j(3) = eFrame_Col(7,atom2) |
474 |
+ |
uy_j(1) = eFrame_Col(2,atom2) |
475 |
+ |
uy_j(2) = eFrame_Col(5,atom2) |
476 |
+ |
uy_j(3) = eFrame_Col(8,atom2) |
477 |
+ |
uz_j(1) = eFrame_Col(3,atom2) |
478 |
+ |
uz_j(2) = eFrame_Col(6,atom2) |
479 |
+ |
uz_j(3) = eFrame_Col(9,atom2) |
480 |
+ |
#else |
481 |
+ |
ux_j(1) = eFrame(1,atom2) |
482 |
+ |
ux_j(2) = eFrame(4,atom2) |
483 |
+ |
ux_j(3) = eFrame(7,atom2) |
484 |
+ |
uy_j(1) = eFrame(2,atom2) |
485 |
+ |
uy_j(2) = eFrame(5,atom2) |
486 |
+ |
uy_j(3) = eFrame(8,atom2) |
487 |
+ |
uz_j(1) = eFrame(3,atom2) |
488 |
+ |
uz_j(2) = eFrame(6,atom2) |
489 |
+ |
uz_j(3) = eFrame(9,atom2) |
490 |
+ |
#endif |
491 |
+ |
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
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 |
506 |
|
dudy = 0.0_dp |
507 |
|
dudz = 0.0_dp |
508 |
|
|
509 |
< |
duduix = 0.0_dp |
510 |
< |
duduiy = 0.0_dp |
511 |
< |
duduiz = 0.0_dp |
509 |
> |
dudux_i = 0.0_dp |
510 |
> |
duduy_i = 0.0_dp |
511 |
> |
duduz_i = 0.0_dp |
512 |
|
|
513 |
< |
dudujx = 0.0_dp |
514 |
< |
dudujy = 0.0_dp |
515 |
< |
dudujz = 0.0_dp |
513 |
> |
dudux_j = 0.0_dp |
514 |
> |
duduy_j = 0.0_dp |
515 |
> |
duduz_j = 0.0_dp |
516 |
|
|
517 |
|
if (i_is_Charge) then |
518 |
|
|
519 |
|
if (j_is_Charge) then |
427 |
– |
|
428 |
– |
vterm = pre11 * q_i * q_j * riji |
429 |
– |
vpair = vpair + vterm |
430 |
– |
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 |
< |
|
528 |
< |
endif |
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 |
|
|
440 |
– |
if (j_is_Dipole) then |
441 |
– |
|
442 |
– |
if (j_is_SplitDipole) then |
443 |
– |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
444 |
– |
ri = 1.0_dp / BigR |
445 |
– |
scale = rij * ri |
533 |
|
else |
534 |
< |
ri = riji |
448 |
< |
scale = 1.0_dp |
449 |
< |
endif |
534 |
> |
vterm = pre11 * q_i * q_j * riji |
535 |
|
|
536 |
< |
ri2 = ri * ri |
537 |
< |
ri3 = ri2 * ri |
453 |
< |
sc2 = scale * scale |
536 |
> |
vpair = vpair + vterm |
537 |
> |
epot = epot + sw * vterm |
538 |
|
|
539 |
< |
pref = pre12 * q_i * mu_j |
540 |
< |
vterm = pref * ct_j * ri2 * scale |
541 |
< |
vpair = vpair + vterm |
542 |
< |
epot = epot + sw * vterm |
539 |
> |
dudr = - sw * vterm * riji |
540 |
> |
|
541 |
> |
dudx = dudx + dudr * xhat |
542 |
> |
dudy = dudy + dudr * yhat |
543 |
> |
dudz = dudz + dudr * zhat |
544 |
|
|
545 |
< |
!! this has a + sign in the () because the rij vector is |
461 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
462 |
< |
!! as the point dipole, which is atom j in this case. |
545 |
> |
endif |
546 |
|
|
464 |
– |
dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2) |
465 |
– |
dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2) |
466 |
– |
dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2) |
467 |
– |
|
468 |
– |
dudujx = dudujx - pref * sw * ri2 * xhat * scale |
469 |
– |
dudujy = dudujy - pref * sw * ri2 * yhat * scale |
470 |
– |
dudujz = dudujz - pref * sw * ri2 * zhat * scale |
471 |
– |
|
547 |
|
endif |
548 |
|
|
549 |
< |
endif |
475 |
< |
|
476 |
< |
if (i_is_Dipole) then |
477 |
< |
|
478 |
< |
if (j_is_Charge) then |
549 |
> |
if (j_is_Dipole) then |
550 |
|
|
551 |
< |
if (i_is_SplitDipole) then |
481 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
482 |
< |
ri = 1.0_dp / BigR |
483 |
< |
scale = rij * ri |
484 |
< |
else |
485 |
< |
ri = riji |
486 |
< |
scale = 1.0_dp |
487 |
< |
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_j * mu_i |
562 |
< |
vterm = pref * ct_i * 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 |
|
|
498 |
– |
dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2) |
499 |
– |
dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2) |
500 |
– |
dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2) |
501 |
– |
|
502 |
– |
duduix = duduix + pref * sw * ri2 * xhat * scale |
503 |
– |
duduiy = duduiy + pref * sw * ri2 * yhat * scale |
504 |
– |
duduiz = duduiz + pref * sw * ri2 * zhat * scale |
505 |
– |
endif |
506 |
– |
|
507 |
– |
if (j_is_Dipole) then |
508 |
– |
|
509 |
– |
if (i_is_SplitDipole) then |
510 |
– |
if (j_is_SplitDipole) then |
511 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
512 |
– |
else |
513 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
514 |
– |
endif |
515 |
– |
ri = 1.0_dp / BigR |
516 |
– |
scale = rij * ri |
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 |
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 |
|
endif |
607 |
+ |
endif |
608 |
|
|
609 |
< |
ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3) |
610 |
< |
|
611 |
< |
ri2 = ri * ri |
531 |
< |
ri3 = ri2 * ri |
609 |
> |
if (j_is_Quadrupole) then |
610 |
> |
ri2 = riji * riji |
611 |
> |
ri3 = ri2 * riji |
612 |
|
ri4 = ri2 * ri2 |
613 |
< |
sc2 = scale * scale |
613 |
> |
cx2 = cx_j * cx_j |
614 |
> |
cy2 = cy_j * cy_j |
615 |
> |
cz2 = cz_j * cz_j |
616 |
|
|
535 |
– |
pref = pre22 * mu_i * mu_j |
536 |
– |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
537 |
– |
vpair = vpair + vterm |
538 |
– |
epot = epot + sw * vterm |
539 |
– |
|
540 |
– |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
617 |
|
|
618 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1)) |
543 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2)) |
544 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3)) |
618 |
> |
pref = sw * pre14 * q_i / 3.0_dp |
619 |
|
|
620 |
< |
duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2) |
621 |
< |
duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2) |
622 |
< |
duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2) |
623 |
< |
|
624 |
< |
dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2) |
625 |
< |
dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2) |
626 |
< |
dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2) |
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 |
> |
endif |
709 |
|
endif |
710 |
+ |
endif |
711 |
|
|
712 |
+ |
if (i_is_Dipole) then |
713 |
+ |
|
714 |
+ |
if (j_is_Charge) then |
715 |
+ |
|
716 |
+ |
pref = sw * pre12 * q_j * mu_i |
717 |
+ |
|
718 |
+ |
if (corrMethod .eq. 1) then |
719 |
+ |
ri2 = riji * riji |
720 |
+ |
ri3 = ri2 * riji |
721 |
+ |
|
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 |
+ |
|
741 |
+ |
else |
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 |
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 |
+ |
if (j_is_Dipole) then |
770 |
+ |
|
771 |
+ |
pref = sw * pre22 * mu_i * mu_j |
772 |
+ |
|
773 |
+ |
if (corrMethod .eq. 1) then |
774 |
+ |
ri2 = riji * riji |
775 |
+ |
ri3 = ri2 * riji |
776 |
+ |
ri4 = ri2 * ri2 |
777 |
+ |
|
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 |
862 |
|
endif |
863 |
< |
|
863 |
> |
|
864 |
> |
if (i_is_Quadrupole) then |
865 |
> |
if (j_is_Charge) then |
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 = 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 |
> |
|
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) - ul_i(2)*duduiz + ul_i(3)*duduiy |
985 |
< |
t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz |
986 |
< |
t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix |
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) |
986 |
> |
t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
987 |
|
endif |
988 |
+ |
if (i_is_Quadrupole) then |
989 |
+ |
t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
990 |
+ |
t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
991 |
+ |
t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
992 |
|
|
993 |
+ |
t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
994 |
+ |
t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
995 |
+ |
t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
996 |
+ |
endif |
997 |
+ |
|
998 |
|
if (j_is_Dipole .or. j_is_Quadrupole) then |
999 |
< |
t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy |
1000 |
< |
t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz |
1001 |
< |
t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx |
999 |
> |
t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1000 |
> |
t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1001 |
> |
t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1002 |
|
endif |
1003 |
+ |
if (j_is_Quadrupole) then |
1004 |
+ |
t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
1005 |
+ |
t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
1006 |
+ |
t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
1007 |
|
|
1008 |
+ |
t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
1009 |
+ |
t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
1010 |
+ |
t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
1011 |
+ |
endif |
1012 |
+ |
|
1013 |
|
#else |
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) - ul_i(2)*duduiz + ul_i(3)*duduiy |
1024 |
< |
t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz |
1025 |
< |
t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix |
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) |
1025 |
> |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1026 |
|
endif |
1027 |
< |
|
1027 |
> |
if (i_is_Quadrupole) then |
1028 |
> |
t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
1029 |
> |
t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
1030 |
> |
t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
1031 |
> |
|
1032 |
> |
t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
1033 |
> |
t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
1034 |
> |
t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
1035 |
> |
endif |
1036 |
> |
|
1037 |
|
if (j_is_Dipole .or. j_is_Quadrupole) then |
1038 |
< |
t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy |
1039 |
< |
t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz |
1040 |
< |
t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx |
1038 |
> |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1039 |
> |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1040 |
> |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1041 |
|
endif |
1042 |
+ |
if (j_is_Quadrupole) then |
1043 |
+ |
t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
1044 |
+ |
t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
1045 |
+ |
t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
1046 |
+ |
|
1047 |
+ |
t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
1048 |
+ |
t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
1049 |
+ |
t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
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 |