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 |
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|
55 |
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PRIVATE |
56 |
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|
57 |
+ |
#define __FORTRAN90 |
58 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
59 |
+ |
|
60 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
61 |
|
!! all were computed assuming distances are measured in angstroms |
62 |
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!! Charge-Charge, assuming charges are measured in electrons |
71 |
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!! This unit is also known affectionately as an esu centi-barn. |
72 |
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real(kind=dp), parameter :: pre14 = 69.13373_dp |
73 |
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|
74 |
+ |
!! variables to handle different summation methods for long-range electrostatics: |
75 |
+ |
integer, save :: summationMethod = NONE |
76 |
+ |
logical, save :: summationMethodChecked = .false. |
77 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
78 |
+ |
logical, save :: haveDefaultCutoff = .false. |
79 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
80 |
+ |
logical, save :: haveDampingAlpha = .false. |
81 |
+ |
real(kind=DP), save :: dielectric = 0.0_DP |
82 |
+ |
logical, save :: haveDielectric = .false. |
83 |
+ |
real(kind=DP), save :: constERFC = 0.0_DP |
84 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
85 |
+ |
logical, save :: haveDWAconstants = .false. |
86 |
+ |
real(kind=dp), save :: rcuti = 0.0_dp |
87 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_dp |
88 |
+ |
real(kind=dp), save :: rcuti3 = 0.0_dp |
89 |
+ |
real(kind=dp), save :: rcuti4 = 0.0_dp |
90 |
+ |
real(kind=dp), save :: alphaPi = 0.0_dp |
91 |
+ |
real(kind=dp), save :: invRootPi = 0.0_dp |
92 |
+ |
|
93 |
+ |
#ifdef __IFC |
94 |
+ |
! error function for ifc version > 7. |
95 |
+ |
double precision, external :: derfc |
96 |
+ |
#endif |
97 |
+ |
|
98 |
+ |
public :: setElectrostaticSummationMethod |
99 |
+ |
public :: setElectrostaticCutoffRadius |
100 |
+ |
public :: setDampedWolfAlpha |
101 |
+ |
public :: setReactionFieldDielectric |
102 |
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public :: newElectrostaticType |
103 |
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public :: setCharge |
104 |
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public :: setDipoleMoment |
108 |
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public :: getCharge |
109 |
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public :: getDipoleMoment |
110 |
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public :: pre22 |
111 |
+ |
public :: destroyElectrostaticTypes |
112 |
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|
113 |
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type :: Electrostatic |
114 |
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integer :: c_ident |
116 |
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logical :: is_Dipole = .false. |
117 |
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logical :: is_SplitDipole = .false. |
118 |
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logical :: is_Quadrupole = .false. |
119 |
+ |
logical :: is_Tap = .false. |
120 |
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real(kind=DP) :: charge = 0.0_DP |
121 |
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real(kind=DP) :: dipole_moment = 0.0_DP |
122 |
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real(kind=DP) :: split_dipole_distance = 0.0_DP |
127 |
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|
128 |
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contains |
129 |
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|
130 |
+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
131 |
+ |
integer, intent(in) :: the_ESM |
132 |
+ |
|
133 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
134 |
+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
135 |
+ |
endif |
136 |
+ |
|
137 |
+ |
summationMethod = the_ESM |
138 |
+ |
|
139 |
+ |
end subroutine setElectrostaticSummationMethod |
140 |
+ |
|
141 |
+ |
subroutine setElectrostaticCutoffRadius(thisRcut) |
142 |
+ |
real(kind=dp), intent(in) :: thisRcut |
143 |
+ |
defaultCutoff = thisRcut |
144 |
+ |
haveDefaultCutoff = .true. |
145 |
+ |
end subroutine setElectrostaticCutoffRadius |
146 |
+ |
|
147 |
+ |
subroutine setDampedWolfAlpha(thisAlpha) |
148 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
149 |
+ |
dampingAlpha = thisAlpha |
150 |
+ |
haveDampingAlpha = .true. |
151 |
+ |
end subroutine setDampedWolfAlpha |
152 |
+ |
|
153 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
154 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
155 |
+ |
dielectric = thisDielectric |
156 |
+ |
haveDielectric = .true. |
157 |
+ |
end subroutine setReactionFieldDielectric |
158 |
+ |
|
159 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
160 |
< |
is_SplitDipole, is_Quadrupole, status) |
161 |
< |
|
160 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
161 |
> |
|
162 |
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integer, intent(in) :: c_ident |
163 |
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logical, intent(in) :: is_Charge |
164 |
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logical, intent(in) :: is_Dipole |
165 |
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logical, intent(in) :: is_SplitDipole |
166 |
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logical, intent(in) :: is_Quadrupole |
167 |
+ |
logical, intent(in) :: is_Tap |
168 |
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integer, intent(out) :: status |
169 |
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integer :: nAtypes, myATID, i, j |
170 |
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|
171 |
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status = 0 |
172 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
173 |
< |
|
173 |
> |
|
174 |
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!! Be simple-minded and assume that we need an ElectrostaticMap that |
175 |
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!! is the same size as the total number of atom types |
176 |
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|
177 |
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if (.not.allocated(ElectrostaticMap)) then |
178 |
< |
|
178 |
> |
|
179 |
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nAtypes = getSize(atypes) |
180 |
< |
|
180 |
> |
|
181 |
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if (nAtypes == 0) then |
182 |
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status = -1 |
183 |
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return |
184 |
|
end if |
185 |
< |
|
185 |
> |
|
186 |
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if (.not. allocated(ElectrostaticMap)) then |
187 |
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allocate(ElectrostaticMap(nAtypes)) |
188 |
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endif |
189 |
< |
|
189 |
> |
|
190 |
|
end if |
191 |
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|
192 |
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if (myATID .gt. size(ElectrostaticMap)) then |
193 |
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status = -1 |
194 |
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return |
195 |
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endif |
196 |
< |
|
196 |
> |
|
197 |
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! set the values for ElectrostaticMap for this atom type: |
198 |
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|
199 |
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ElectrostaticMap(myATID)%c_ident = c_ident |
201 |
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ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
202 |
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ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
203 |
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ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
204 |
< |
|
204 |
> |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
205 |
> |
|
206 |
|
end subroutine newElectrostaticType |
207 |
|
|
208 |
|
subroutine setCharge(c_ident, charge, status) |
230 |
|
call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
231 |
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status = -1 |
232 |
|
return |
233 |
< |
endif |
233 |
> |
endif |
234 |
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|
235 |
|
ElectrostaticMap(myATID)%charge = charge |
236 |
|
end subroutine setCharge |
321 |
|
status = -1 |
322 |
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return |
323 |
|
endif |
324 |
< |
|
324 |
> |
|
325 |
|
do i = 1, 3 |
326 |
< |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
327 |
< |
quadrupole_moments(i) |
328 |
< |
enddo |
326 |
> |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
327 |
> |
quadrupole_moments(i) |
328 |
> |
enddo |
329 |
|
|
330 |
|
end subroutine setQuadrupoleMoments |
331 |
|
|
332 |
< |
|
332 |
> |
|
333 |
|
function getCharge(atid) result (c) |
334 |
|
integer, intent(in) :: atid |
335 |
|
integer :: localError |
336 |
|
real(kind=dp) :: c |
337 |
< |
|
337 |
> |
|
338 |
|
if (.not.allocated(ElectrostaticMap)) then |
339 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
340 |
|
return |
341 |
|
end if |
342 |
< |
|
342 |
> |
|
343 |
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
344 |
|
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
345 |
|
return |
346 |
|
endif |
347 |
< |
|
347 |
> |
|
348 |
|
c = ElectrostaticMap(atid)%charge |
349 |
|
end function getCharge |
350 |
|
|
352 |
|
integer, intent(in) :: atid |
353 |
|
integer :: localError |
354 |
|
real(kind=dp) :: dm |
355 |
< |
|
355 |
> |
|
356 |
|
if (.not.allocated(ElectrostaticMap)) then |
357 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
358 |
|
return |
359 |
|
end if |
360 |
< |
|
360 |
> |
|
361 |
|
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
362 |
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
363 |
|
return |
364 |
|
endif |
365 |
< |
|
365 |
> |
|
366 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
367 |
|
end function getDipoleMoment |
368 |
+ |
|
369 |
+ |
subroutine checkSummationMethod() |
370 |
|
|
371 |
+ |
if (.not.haveDefaultCutoff) then |
372 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
373 |
+ |
endif |
374 |
+ |
|
375 |
+ |
rcuti = 1.0d0 / defaultCutoff |
376 |
+ |
rcuti2 = rcuti*rcuti |
377 |
+ |
rcuti3 = rcuti2*rcuti |
378 |
+ |
rcuti4 = rcuti2*rcuti2 |
379 |
+ |
|
380 |
+ |
if (summationMethod .eq. DAMPED_WOLF) then |
381 |
+ |
if (.not.haveDWAconstants) then |
382 |
+ |
|
383 |
+ |
if (.not.haveDampingAlpha) then |
384 |
+ |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
385 |
+ |
endif |
386 |
+ |
|
387 |
+ |
if (.not.haveDefaultCutoff) then |
388 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
389 |
+ |
endif |
390 |
+ |
|
391 |
+ |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
392 |
+ |
constERFC = derfc(dampingAlpha*defaultCutoff) |
393 |
+ |
invRootPi = 0.56418958354775628695d0 |
394 |
+ |
alphaPi = 2*dampingAlpha*invRootPi |
395 |
+ |
|
396 |
+ |
haveDWAconstants = .true. |
397 |
+ |
endif |
398 |
+ |
endif |
399 |
+ |
|
400 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
401 |
+ |
if (.not.haveDielectric) then |
402 |
+ |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
403 |
+ |
endif |
404 |
+ |
endif |
405 |
+ |
|
406 |
+ |
summationMethodChecked = .true. |
407 |
+ |
end subroutine checkSummationMethod |
408 |
+ |
|
409 |
+ |
|
410 |
+ |
|
411 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
412 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
413 |
< |
|
413 |
> |
|
414 |
|
logical, intent(in) :: do_pot |
415 |
< |
|
415 |
> |
|
416 |
|
integer, intent(in) :: atom1, atom2 |
417 |
|
integer :: localError |
418 |
|
|
425 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
426 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
427 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
428 |
< |
|
428 |
> |
|
429 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
430 |
|
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
431 |
|
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
433 |
|
|
434 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
435 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
436 |
+ |
logical :: i_is_Tap, j_is_Tap |
437 |
|
integer :: me1, me2, id1, id2 |
438 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
439 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
443 |
|
real (kind=dp) :: cx2, cy2, cz2 |
444 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
445 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
446 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
446 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
447 |
|
real (kind=dp) :: xhat, yhat, zhat |
448 |
|
real (kind=dp) :: dudx, dudy, dudz |
449 |
|
real (kind=dp) :: scale, sc2, bigR |
450 |
+ |
real (kind=dp) :: varERFC, varEXP |
451 |
+ |
real (kind=dp) :: limScale |
452 |
|
|
453 |
|
if (.not.allocated(ElectrostaticMap)) then |
454 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
455 |
|
return |
456 |
|
end if |
457 |
|
|
458 |
+ |
if (.not.summationMethodChecked) then |
459 |
+ |
call checkSummationMethod() |
460 |
+ |
|
461 |
+ |
endif |
462 |
+ |
|
463 |
+ |
|
464 |
|
#ifdef IS_MPI |
465 |
|
me1 = atid_Row(atom1) |
466 |
|
me2 = atid_Col(atom2) |
472 |
|
!! some variables we'll need independent of electrostatic type: |
473 |
|
|
474 |
|
riji = 1.0d0 / rij |
475 |
< |
|
475 |
> |
|
476 |
|
xhat = d(1) * riji |
477 |
|
yhat = d(2) * riji |
478 |
|
zhat = d(3) * riji |
479 |
|
|
480 |
|
!! logicals |
366 |
– |
|
481 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
482 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
483 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
484 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
485 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
486 |
|
|
487 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
488 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
489 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
490 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
491 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
492 |
|
|
493 |
|
if (i_is_Charge) then |
494 |
|
q_i = ElectrostaticMap(me1)%charge |
495 |
|
endif |
496 |
< |
|
496 |
> |
|
497 |
|
if (i_is_Dipole) then |
498 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
499 |
|
#ifdef IS_MPI |
510 |
|
if (i_is_SplitDipole) then |
511 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
512 |
|
endif |
513 |
< |
|
513 |
> |
|
514 |
|
endif |
515 |
|
|
516 |
|
if (i_is_Quadrupole) then |
543 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
544 |
|
endif |
545 |
|
|
430 |
– |
|
546 |
|
if (j_is_Charge) then |
547 |
|
q_j = ElectrostaticMap(me2)%charge |
548 |
|
endif |
549 |
< |
|
549 |
> |
|
550 |
|
if (j_is_Dipole) then |
551 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
552 |
|
#ifdef IS_MPI |
594 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
595 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
596 |
|
endif |
597 |
< |
|
597 |
> |
|
598 |
|
epot = 0.0_dp |
599 |
|
dudx = 0.0_dp |
600 |
|
dudy = 0.0_dp |
611 |
|
if (i_is_Charge) then |
612 |
|
|
613 |
|
if (j_is_Charge) then |
499 |
– |
|
500 |
– |
vterm = pre11 * q_i * q_j * riji |
501 |
– |
vpair = vpair + vterm |
502 |
– |
epot = epot + sw*vterm |
614 |
|
|
615 |
< |
dudr = - sw * vterm * riji |
615 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
616 |
|
|
617 |
< |
dudx = dudx + dudr * xhat |
618 |
< |
dudy = dudy + dudr * yhat |
619 |
< |
dudz = dudz + dudr * zhat |
620 |
< |
|
617 |
> |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
618 |
> |
vpair = vpair + vterm |
619 |
> |
epot = epot + sw*vterm |
620 |
> |
|
621 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
622 |
> |
|
623 |
> |
dudx = dudx + dudr * d(1) |
624 |
> |
dudy = dudy + dudr * d(2) |
625 |
> |
dudz = dudz + dudr * d(3) |
626 |
> |
|
627 |
> |
elseif (summationMethod .eq. DAMPED_WOLF) then |
628 |
> |
|
629 |
> |
varERFC = derfc(dampingAlpha*rij) |
630 |
> |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
631 |
> |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
632 |
> |
vpair = vpair + vterm |
633 |
> |
epot = epot + sw*vterm |
634 |
> |
|
635 |
> |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
636 |
> |
+ alphaPi*varEXP) & |
637 |
> |
- (constERFC*rcuti2 & |
638 |
> |
+ alphaPi*constEXP)) ) |
639 |
> |
|
640 |
> |
dudx = dudx + dudr * d(1) |
641 |
> |
dudy = dudy + dudr * d(2) |
642 |
> |
dudz = dudz + dudr * d(3) |
643 |
> |
|
644 |
> |
else |
645 |
> |
|
646 |
> |
vterm = pre11 * q_i * q_j * riji |
647 |
> |
vpair = vpair + vterm |
648 |
> |
epot = epot + sw*vterm |
649 |
> |
|
650 |
> |
dudr = - sw * vterm * riji |
651 |
> |
|
652 |
> |
dudx = dudx + dudr * xhat |
653 |
> |
dudy = dudy + dudr * yhat |
654 |
> |
dudz = dudz + dudr * zhat |
655 |
> |
|
656 |
> |
endif |
657 |
> |
|
658 |
|
endif |
659 |
|
|
660 |
|
if (j_is_Dipole) then |
661 |
|
|
662 |
< |
if (j_is_SplitDipole) then |
515 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
516 |
< |
ri = 1.0_dp / BigR |
517 |
< |
scale = rij * ri |
518 |
< |
else |
519 |
< |
ri = riji |
520 |
< |
scale = 1.0_dp |
521 |
< |
endif |
662 |
> |
pref = pre12 * q_i * mu_j |
663 |
|
|
664 |
< |
ri2 = ri * ri |
665 |
< |
ri3 = ri2 * ri |
666 |
< |
sc2 = scale * scale |
664 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
665 |
> |
ri2 = riji * riji |
666 |
> |
ri3 = ri2 * riji |
667 |
> |
|
668 |
> |
pref = pre12 * q_i * mu_j |
669 |
> |
vterm = - pref * ct_j * (ri2 - rcuti2) |
670 |
> |
vpair = vpair + vterm |
671 |
> |
epot = epot + sw*vterm |
672 |
|
|
673 |
< |
pref = pre12 * q_i * mu_j |
674 |
< |
vterm = - pref * ct_j * ri2 * scale |
675 |
< |
vpair = vpair + vterm |
676 |
< |
epot = epot + sw * vterm |
673 |
> |
!! this has a + sign in the () because the rij vector is |
674 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
675 |
> |
!! as the point dipole, which is atom j in this case. |
676 |
> |
|
677 |
> |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
678 |
> |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
679 |
> |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
680 |
> |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
681 |
> |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
682 |
> |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
683 |
> |
|
684 |
> |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
685 |
> |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
686 |
> |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
687 |
|
|
688 |
< |
!! this has a + sign in the () because the rij vector is |
689 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
690 |
< |
!! as the point dipole, which is atom j in this case. |
688 |
> |
else |
689 |
> |
if (j_is_SplitDipole) then |
690 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
691 |
> |
ri = 1.0_dp / BigR |
692 |
> |
scale = rij * ri |
693 |
> |
else |
694 |
> |
ri = riji |
695 |
> |
scale = 1.0_dp |
696 |
> |
endif |
697 |
> |
|
698 |
> |
ri2 = ri * ri |
699 |
> |
ri3 = ri2 * ri |
700 |
> |
sc2 = scale * scale |
701 |
|
|
702 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
703 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
704 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
702 |
> |
pref = pre12 * q_i * mu_j |
703 |
> |
vterm = - pref * ct_j * ri2 * scale |
704 |
> |
vpair = vpair + vterm |
705 |
> |
epot = epot + sw*vterm |
706 |
> |
|
707 |
> |
!! this has a + sign in the () because the rij vector is |
708 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
709 |
> |
!! as the point dipole, which is atom j in this case. |
710 |
> |
|
711 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
712 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
713 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
714 |
> |
|
715 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
716 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
717 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
718 |
|
|
719 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
541 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
542 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
543 |
< |
|
719 |
> |
endif |
720 |
|
endif |
721 |
|
|
722 |
|
if (j_is_Quadrupole) then |
727 |
|
cy2 = cy_j * cy_j |
728 |
|
cz2 = cz_j * cz_j |
729 |
|
|
730 |
< |
|
731 |
< |
pref = pre14 * q_i / 3.0_dp |
732 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
733 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
734 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
735 |
< |
vpair = vpair + vterm |
736 |
< |
epot = epot + sw * vterm |
737 |
< |
|
738 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
739 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
564 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
565 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
566 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
567 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
568 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
569 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
570 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
571 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
572 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
573 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
574 |
< |
|
575 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
576 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
577 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
578 |
< |
|
579 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
580 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
581 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
582 |
< |
|
583 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
584 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
585 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
586 |
< |
endif |
587 |
< |
|
588 |
< |
endif |
589 |
< |
|
590 |
< |
if (i_is_Dipole) then |
591 |
< |
|
592 |
< |
if (j_is_Charge) then |
593 |
< |
|
594 |
< |
if (i_is_SplitDipole) then |
595 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
596 |
< |
ri = 1.0_dp / BigR |
597 |
< |
scale = rij * ri |
598 |
< |
else |
599 |
< |
ri = riji |
600 |
< |
scale = 1.0_dp |
601 |
< |
endif |
602 |
< |
|
603 |
< |
ri2 = ri * ri |
604 |
< |
ri3 = ri2 * ri |
605 |
< |
sc2 = scale * scale |
730 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
731 |
> |
pref = pre14 * q_i / 3.0_dp |
732 |
> |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
733 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
734 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
735 |
> |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
736 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
737 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
738 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
739 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
740 |
|
|
741 |
< |
pref = pre12 * q_j * mu_i |
742 |
< |
vterm = pref * ct_i * ri2 * scale |
743 |
< |
vpair = vpair + vterm |
744 |
< |
epot = epot + sw * vterm |
745 |
< |
|
746 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
747 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
748 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
749 |
< |
|
750 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
751 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
752 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
741 |
> |
dudx = dudx - (5.0_dp * & |
742 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
743 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
744 |
> |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
745 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
746 |
> |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
747 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
748 |
> |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
749 |
> |
dudy = dudy - (5.0_dp * & |
750 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
751 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
752 |
> |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
753 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
754 |
> |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
755 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
756 |
> |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
757 |
> |
dudz = dudz - (5.0_dp * & |
758 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
759 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
760 |
> |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
761 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
762 |
> |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
763 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
764 |
> |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
765 |
> |
|
766 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
767 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
768 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
769 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
770 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
771 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
772 |
> |
|
773 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
774 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
775 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
776 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
777 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
778 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
779 |
> |
|
780 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
781 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
782 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
783 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
784 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
785 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
786 |
> |
|
787 |
> |
else |
788 |
> |
pref = pre14 * q_i / 3.0_dp |
789 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
790 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
791 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
792 |
> |
vpair = vpair + vterm |
793 |
> |
epot = epot + sw*vterm |
794 |
> |
|
795 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
796 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
797 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
798 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
799 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
800 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
801 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
802 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
803 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
804 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
805 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
806 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
807 |
> |
|
808 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
809 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
810 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
811 |
> |
|
812 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
813 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
814 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
815 |
> |
|
816 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
817 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
818 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
819 |
> |
|
820 |
> |
endif |
821 |
|
endif |
822 |
+ |
endif |
823 |
|
|
824 |
< |
if (j_is_Dipole) then |
824 |
> |
if (i_is_Dipole) then |
825 |
|
|
826 |
< |
if (i_is_SplitDipole) then |
827 |
< |
if (j_is_SplitDipole) then |
828 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
829 |
< |
else |
830 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
831 |
< |
endif |
832 |
< |
ri = 1.0_dp / BigR |
833 |
< |
scale = rij * ri |
826 |
> |
if (j_is_Charge) then |
827 |
> |
|
828 |
> |
pref = pre12 * q_j * mu_i |
829 |
> |
|
830 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
831 |
> |
ri2 = riji * riji |
832 |
> |
ri3 = ri2 * riji |
833 |
> |
|
834 |
> |
pref = pre12 * q_j * mu_i |
835 |
> |
vterm = pref * ct_i * (ri2 - rcuti2) |
836 |
> |
vpair = vpair + vterm |
837 |
> |
epot = epot + sw*vterm |
838 |
> |
|
839 |
> |
!! this has a + sign in the () because the rij vector is |
840 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
841 |
> |
!! as the point dipole, which is atom j in this case. |
842 |
> |
|
843 |
> |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
844 |
> |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
845 |
> |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
846 |
> |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
847 |
> |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
848 |
> |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
849 |
> |
|
850 |
> |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
851 |
> |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
852 |
> |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
853 |
> |
|
854 |
|
else |
855 |
< |
if (j_is_SplitDipole) then |
856 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
855 |
> |
if (i_is_SplitDipole) then |
856 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
857 |
|
ri = 1.0_dp / BigR |
858 |
< |
scale = rij * ri |
859 |
< |
else |
858 |
> |
scale = rij * ri |
859 |
> |
else |
860 |
|
ri = riji |
861 |
|
scale = 1.0_dp |
862 |
|
endif |
863 |
+ |
|
864 |
+ |
ri2 = ri * ri |
865 |
+ |
ri3 = ri2 * ri |
866 |
+ |
sc2 = scale * scale |
867 |
+ |
|
868 |
+ |
pref = pre12 * q_j * mu_i |
869 |
+ |
vterm = pref * ct_i * ri2 * scale |
870 |
+ |
vpair = vpair + vterm |
871 |
+ |
epot = epot + sw*vterm |
872 |
+ |
|
873 |
+ |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
874 |
+ |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
875 |
+ |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
876 |
+ |
|
877 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
878 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
879 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
880 |
|
endif |
881 |
+ |
endif |
882 |
+ |
|
883 |
+ |
if (j_is_Dipole) then |
884 |
|
|
885 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
885 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
886 |
> |
ri2 = riji * riji |
887 |
> |
ri3 = ri2 * riji |
888 |
> |
ri4 = ri2 * ri2 |
889 |
|
|
890 |
< |
ri2 = ri * ri |
891 |
< |
ri3 = ri2 * ri |
892 |
< |
ri4 = ri2 * ri2 |
893 |
< |
sc2 = scale * scale |
890 |
> |
pref = pre22 * mu_i * mu_j |
891 |
> |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
892 |
> |
vpair = vpair + vterm |
893 |
> |
epot = epot + sw*vterm |
894 |
> |
|
895 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
896 |
> |
|
897 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
898 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
899 |
> |
- sw*pref*3.0d0*rcuti4 & |
900 |
> |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
901 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
902 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
903 |
> |
- sw*pref*3.0d0*rcuti4 & |
904 |
> |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
905 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
906 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
907 |
> |
- sw*pref*3.0d0*rcuti4 & |
908 |
> |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
909 |
> |
|
910 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
911 |
> |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
912 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
913 |
> |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
914 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
915 |
> |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
916 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
917 |
> |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
918 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
919 |
> |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
920 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
921 |
> |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
922 |
|
|
923 |
< |
pref = pre22 * mu_i * mu_j |
924 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
925 |
< |
vpair = vpair + vterm |
926 |
< |
epot = epot + sw * vterm |
927 |
< |
|
928 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
929 |
< |
|
930 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
931 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
932 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
933 |
< |
|
934 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
935 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
936 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
937 |
< |
|
938 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
939 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
940 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
923 |
> |
else |
924 |
> |
if (i_is_SplitDipole) then |
925 |
> |
if (j_is_SplitDipole) then |
926 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
927 |
> |
else |
928 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
929 |
> |
endif |
930 |
> |
ri = 1.0_dp / BigR |
931 |
> |
scale = rij * ri |
932 |
> |
else |
933 |
> |
if (j_is_SplitDipole) then |
934 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
935 |
> |
ri = 1.0_dp / BigR |
936 |
> |
scale = rij * ri |
937 |
> |
else |
938 |
> |
ri = riji |
939 |
> |
scale = 1.0_dp |
940 |
> |
endif |
941 |
> |
endif |
942 |
> |
|
943 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
944 |
> |
|
945 |
> |
ri2 = ri * ri |
946 |
> |
ri3 = ri2 * ri |
947 |
> |
ri4 = ri2 * ri2 |
948 |
> |
sc2 = scale * scale |
949 |
> |
|
950 |
> |
pref = pre22 * mu_i * mu_j |
951 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
952 |
> |
vpair = vpair + vterm |
953 |
> |
epot = epot + sw*vterm |
954 |
> |
|
955 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
956 |
> |
|
957 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
958 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
959 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
960 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
961 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
962 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
963 |
> |
|
964 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
965 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
966 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
967 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
968 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
969 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
970 |
> |
|
971 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
972 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
973 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
974 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
975 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
976 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
977 |
> |
endif |
978 |
|
endif |
668 |
– |
|
979 |
|
endif |
980 |
|
|
981 |
|
if (i_is_Quadrupole) then |
982 |
|
if (j_is_Charge) then |
983 |
< |
|
983 |
> |
|
984 |
|
ri2 = riji * riji |
985 |
|
ri3 = ri2 * riji |
986 |
|
ri4 = ri2 * ri2 |
987 |
|
cx2 = cx_i * cx_i |
988 |
|
cy2 = cy_i * cy_i |
989 |
|
cz2 = cz_i * cz_i |
990 |
< |
|
991 |
< |
pref = pre14 * q_j / 3.0_dp |
992 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
993 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
994 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
995 |
< |
vpair = vpair + vterm |
996 |
< |
epot = epot + sw * vterm |
997 |
< |
|
998 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
999 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1000 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1001 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1002 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
1003 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1004 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1005 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1006 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
1007 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1008 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1009 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1010 |
< |
|
1011 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
1012 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
1013 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
1014 |
< |
|
1015 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
1016 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
1017 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
1018 |
< |
|
1019 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
1020 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
1021 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
990 |
> |
|
991 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
992 |
> |
pref = pre14 * q_j / 3.0_dp |
993 |
> |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
994 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
995 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
996 |
> |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
997 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
998 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
999 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
1000 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
1001 |
> |
|
1002 |
> |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1003 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1004 |
> |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1005 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1006 |
> |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1007 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1008 |
> |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1009 |
> |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1010 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1011 |
> |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1012 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1013 |
> |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1014 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1015 |
> |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1016 |
> |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1017 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1018 |
> |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1019 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1020 |
> |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1021 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1022 |
> |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1023 |
> |
|
1024 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1025 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1026 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1027 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1028 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1029 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1030 |
> |
|
1031 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1032 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1033 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1034 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1035 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1036 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1037 |
> |
|
1038 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1039 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1040 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1041 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1042 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1043 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1044 |
> |
|
1045 |
> |
else |
1046 |
> |
pref = pre14 * q_j / 3.0_dp |
1047 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1048 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1049 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1050 |
> |
vpair = vpair + vterm |
1051 |
> |
epot = epot + sw*vterm |
1052 |
> |
|
1053 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1054 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1055 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1056 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1057 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1058 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1059 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1060 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1061 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1062 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1063 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1064 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1065 |
> |
|
1066 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1067 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1068 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1069 |
> |
|
1070 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1071 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1072 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1073 |
> |
|
1074 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1075 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1076 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1077 |
> |
endif |
1078 |
|
endif |
1079 |
|
endif |
1080 |
< |
|
1081 |
< |
|
1080 |
> |
|
1081 |
> |
|
1082 |
|
if (do_pot) then |
1083 |
|
#ifdef IS_MPI |
1084 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1087 |
|
pot = pot + epot |
1088 |
|
#endif |
1089 |
|
endif |
1090 |
< |
|
1090 |
> |
|
1091 |
|
#ifdef IS_MPI |
1092 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
1093 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
1094 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
1095 |
< |
|
1095 |
> |
|
1096 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
1097 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
1098 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
1099 |
< |
|
1099 |
> |
|
1100 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1101 |
|
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1102 |
|
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1131 |
|
f(1,atom1) = f(1,atom1) + dudx |
1132 |
|
f(2,atom1) = f(2,atom1) + dudy |
1133 |
|
f(3,atom1) = f(3,atom1) + dudz |
1134 |
< |
|
1134 |
> |
|
1135 |
|
f(1,atom2) = f(1,atom2) - dudx |
1136 |
|
f(2,atom2) = f(2,atom2) - dudy |
1137 |
|
f(3,atom2) = f(3,atom2) - dudz |
1138 |
< |
|
1138 |
> |
|
1139 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1140 |
|
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1141 |
|
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1167 |
|
endif |
1168 |
|
|
1169 |
|
#endif |
1170 |
< |
|
1170 |
> |
|
1171 |
|
#ifdef IS_MPI |
1172 |
|
id1 = AtomRowToGlobal(atom1) |
1173 |
|
id2 = AtomColToGlobal(atom2) |
1177 |
|
#endif |
1178 |
|
|
1179 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1180 |
< |
|
1180 |
> |
|
1181 |
|
fpair(1) = fpair(1) + dudx |
1182 |
|
fpair(2) = fpair(2) + dudy |
1183 |
|
fpair(3) = fpair(3) + dudz |
1186 |
|
|
1187 |
|
return |
1188 |
|
end subroutine doElectrostaticPair |
1189 |
< |
|
1189 |
> |
|
1190 |
> |
!! calculates the switching functions and their derivatives for a given |
1191 |
> |
subroutine calc_switch(r, mu, scale, dscale) |
1192 |
> |
|
1193 |
> |
real (kind=dp), intent(in) :: r, mu |
1194 |
> |
real (kind=dp), intent(inout) :: scale, dscale |
1195 |
> |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
1196 |
> |
|
1197 |
> |
! distances must be in angstroms |
1198 |
> |
rl = 2.75d0 |
1199 |
> |
ru = 3.75d0 |
1200 |
> |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
1201 |
> |
minRatio = mulow / (mu*mu) |
1202 |
> |
scaleVal = 1.0d0 - minRatio |
1203 |
> |
|
1204 |
> |
if (r.lt.rl) then |
1205 |
> |
scale = minRatio |
1206 |
> |
dscale = 0.0d0 |
1207 |
> |
elseif (r.gt.ru) then |
1208 |
> |
scale = 1.0d0 |
1209 |
> |
dscale = 0.0d0 |
1210 |
> |
else |
1211 |
> |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
1212 |
> |
/ ((ru - rl)**3) |
1213 |
> |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
1214 |
> |
endif |
1215 |
> |
|
1216 |
> |
return |
1217 |
> |
end subroutine calc_switch |
1218 |
> |
|
1219 |
> |
subroutine destroyElectrostaticTypes() |
1220 |
> |
|
1221 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1222 |
> |
|
1223 |
> |
end subroutine destroyElectrostaticTypes |
1224 |
> |
|
1225 |
|
end module electrostatic_module |