40 |
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!! |
41 |
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42 |
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module electrostatic_module |
43 |
< |
|
43 |
> |
|
44 |
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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 |
+ |
|
58 |
+ |
#define __FORTRAN90 |
59 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
60 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
61 |
+ |
|
62 |
+ |
|
63 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
64 |
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!! all were computed assuming distances are measured in angstroms |
65 |
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!! Charge-Charge, assuming charges are measured in electrons |
74 |
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!! This unit is also known affectionately as an esu centi-barn. |
75 |
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real(kind=dp), parameter :: pre14 = 69.13373_dp |
76 |
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|
77 |
+ |
!! variables to handle different summation methods for long-range electrostatics: |
78 |
+ |
integer, save :: summationMethod = NONE |
79 |
+ |
logical, save :: summationMethodChecked = .false. |
80 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
81 |
+ |
logical, save :: haveDefaultCutoff = .false. |
82 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
83 |
+ |
logical, save :: haveDampingAlpha = .false. |
84 |
+ |
real(kind=DP), save :: dielectric = 0.0_DP |
85 |
+ |
logical, save :: haveDielectric = .false. |
86 |
+ |
real(kind=DP), save :: constERFC = 0.0_DP |
87 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
88 |
+ |
logical, save :: haveDWAconstants = .false. |
89 |
+ |
real(kind=dp), save :: rcuti = 0.0_dp |
90 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_dp |
91 |
+ |
real(kind=dp), save :: rcuti3 = 0.0_dp |
92 |
+ |
real(kind=dp), save :: rcuti4 = 0.0_dp |
93 |
+ |
real(kind=dp), save :: alphaPi = 0.0_dp |
94 |
+ |
real(kind=dp), save :: invRootPi = 0.0_dp |
95 |
+ |
|
96 |
+ |
#ifdef __IFC |
97 |
+ |
! error function for ifc version > 7. |
98 |
+ |
double precision, external :: derfc |
99 |
+ |
#endif |
100 |
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|
101 |
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public :: setElectrostaticSummationMethod |
102 |
+ |
public :: setElectrostaticCutoffRadius |
103 |
+ |
public :: setDampedWolfAlpha |
104 |
+ |
public :: setReactionFieldDielectric |
105 |
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public :: newElectrostaticType |
106 |
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public :: setCharge |
107 |
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public :: setDipoleMoment |
111 |
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public :: getCharge |
112 |
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public :: getDipoleMoment |
113 |
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public :: pre22 |
114 |
+ |
public :: destroyElectrostaticTypes |
115 |
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|
116 |
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type :: Electrostatic |
117 |
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integer :: c_ident |
119 |
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logical :: is_Dipole = .false. |
120 |
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logical :: is_SplitDipole = .false. |
121 |
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logical :: is_Quadrupole = .false. |
122 |
+ |
logical :: is_Tap = .false. |
123 |
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real(kind=DP) :: charge = 0.0_DP |
124 |
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real(kind=DP) :: dipole_moment = 0.0_DP |
125 |
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real(kind=DP) :: split_dipole_distance = 0.0_DP |
129 |
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type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
130 |
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|
131 |
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contains |
132 |
+ |
|
133 |
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subroutine setElectrostaticSummationMethod(the_ESM) |
134 |
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integer, intent(in) :: the_ESM |
135 |
+ |
|
136 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
137 |
+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
138 |
+ |
endif |
139 |
+ |
|
140 |
+ |
summationMethod = the_ESM |
141 |
+ |
|
142 |
+ |
end subroutine setElectrostaticSummationMethod |
143 |
+ |
|
144 |
+ |
subroutine setElectrostaticCutoffRadius(thisRcut) |
145 |
+ |
real(kind=dp), intent(in) :: thisRcut |
146 |
+ |
defaultCutoff = thisRcut |
147 |
+ |
haveDefaultCutoff = .true. |
148 |
+ |
end subroutine setElectrostaticCutoffRadius |
149 |
+ |
|
150 |
+ |
subroutine setDampedWolfAlpha(thisAlpha) |
151 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
152 |
+ |
dampingAlpha = thisAlpha |
153 |
+ |
haveDampingAlpha = .true. |
154 |
+ |
end subroutine setDampedWolfAlpha |
155 |
+ |
|
156 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
157 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
158 |
+ |
dielectric = thisDielectric |
159 |
+ |
haveDielectric = .true. |
160 |
+ |
end subroutine setReactionFieldDielectric |
161 |
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|
162 |
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subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
163 |
< |
is_SplitDipole, is_Quadrupole, status) |
164 |
< |
|
163 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
164 |
> |
|
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integer, intent(in) :: c_ident |
166 |
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logical, intent(in) :: is_Charge |
167 |
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logical, intent(in) :: is_Dipole |
168 |
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logical, intent(in) :: is_SplitDipole |
169 |
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logical, intent(in) :: is_Quadrupole |
170 |
+ |
logical, intent(in) :: is_Tap |
171 |
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integer, intent(out) :: status |
172 |
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integer :: nAtypes, myATID, i, j |
173 |
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|
174 |
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status = 0 |
175 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
176 |
< |
|
176 |
> |
|
177 |
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!! Be simple-minded and assume that we need an ElectrostaticMap that |
178 |
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!! is the same size as the total number of atom types |
179 |
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|
180 |
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if (.not.allocated(ElectrostaticMap)) then |
181 |
< |
|
181 |
> |
|
182 |
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nAtypes = getSize(atypes) |
183 |
< |
|
183 |
> |
|
184 |
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if (nAtypes == 0) then |
185 |
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status = -1 |
186 |
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return |
187 |
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end if |
188 |
< |
|
188 |
> |
|
189 |
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if (.not. allocated(ElectrostaticMap)) then |
190 |
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allocate(ElectrostaticMap(nAtypes)) |
191 |
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endif |
192 |
< |
|
192 |
> |
|
193 |
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end if |
194 |
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|
195 |
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if (myATID .gt. size(ElectrostaticMap)) then |
196 |
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status = -1 |
197 |
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return |
198 |
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endif |
199 |
< |
|
199 |
> |
|
200 |
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! set the values for ElectrostaticMap for this atom type: |
201 |
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|
202 |
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ElectrostaticMap(myATID)%c_ident = c_ident |
204 |
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ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
205 |
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ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
206 |
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ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
207 |
< |
|
207 |
> |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
208 |
> |
|
209 |
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end subroutine newElectrostaticType |
210 |
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|
211 |
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subroutine setCharge(c_ident, charge, status) |
233 |
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call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
234 |
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status = -1 |
235 |
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return |
236 |
< |
endif |
236 |
> |
endif |
237 |
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|
238 |
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ElectrostaticMap(myATID)%charge = charge |
239 |
|
end subroutine setCharge |
324 |
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status = -1 |
325 |
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return |
326 |
|
endif |
327 |
< |
|
327 |
> |
|
328 |
|
do i = 1, 3 |
329 |
< |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
330 |
< |
quadrupole_moments(i) |
331 |
< |
enddo |
329 |
> |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
330 |
> |
quadrupole_moments(i) |
331 |
> |
enddo |
332 |
|
|
333 |
|
end subroutine setQuadrupoleMoments |
334 |
|
|
335 |
< |
|
335 |
> |
|
336 |
|
function getCharge(atid) result (c) |
337 |
|
integer, intent(in) :: atid |
338 |
|
integer :: localError |
339 |
|
real(kind=dp) :: c |
340 |
< |
|
340 |
> |
|
341 |
|
if (.not.allocated(ElectrostaticMap)) then |
342 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
343 |
|
return |
344 |
|
end if |
345 |
< |
|
345 |
> |
|
346 |
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
347 |
|
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
348 |
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return |
349 |
|
endif |
350 |
< |
|
350 |
> |
|
351 |
|
c = ElectrostaticMap(atid)%charge |
352 |
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end function getCharge |
353 |
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|
355 |
|
integer, intent(in) :: atid |
356 |
|
integer :: localError |
357 |
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real(kind=dp) :: dm |
358 |
< |
|
358 |
> |
|
359 |
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if (.not.allocated(ElectrostaticMap)) then |
360 |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
361 |
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return |
362 |
|
end if |
363 |
< |
|
363 |
> |
|
364 |
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if (.not.ElectrostaticMap(atid)%is_Dipole) then |
365 |
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
366 |
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return |
367 |
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endif |
368 |
< |
|
368 |
> |
|
369 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
370 |
|
end function getDipoleMoment |
371 |
+ |
|
372 |
+ |
subroutine checkSummationMethod() |
373 |
|
|
374 |
+ |
if (.not.haveDefaultCutoff) then |
375 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
376 |
+ |
endif |
377 |
+ |
|
378 |
+ |
rcuti = 1.0d0 / defaultCutoff |
379 |
+ |
rcuti2 = rcuti*rcuti |
380 |
+ |
rcuti3 = rcuti2*rcuti |
381 |
+ |
rcuti4 = rcuti2*rcuti2 |
382 |
+ |
|
383 |
+ |
if (summationMethod .eq. DAMPED_WOLF) then |
384 |
+ |
if (.not.haveDWAconstants) then |
385 |
+ |
|
386 |
+ |
if (.not.haveDampingAlpha) then |
387 |
+ |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
388 |
+ |
endif |
389 |
+ |
|
390 |
+ |
if (.not.haveDefaultCutoff) then |
391 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
392 |
+ |
endif |
393 |
+ |
|
394 |
+ |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
395 |
+ |
constERFC = derfc(dampingAlpha*defaultCutoff) |
396 |
+ |
invRootPi = 0.56418958354775628695d0 |
397 |
+ |
alphaPi = 2*dampingAlpha*invRootPi |
398 |
+ |
|
399 |
+ |
haveDWAconstants = .true. |
400 |
+ |
endif |
401 |
+ |
endif |
402 |
+ |
|
403 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
404 |
+ |
if (.not.haveDielectric) then |
405 |
+ |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
406 |
+ |
endif |
407 |
+ |
endif |
408 |
+ |
|
409 |
+ |
summationMethodChecked = .true. |
410 |
+ |
end subroutine checkSummationMethod |
411 |
+ |
|
412 |
+ |
|
413 |
+ |
|
414 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
415 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
416 |
< |
|
416 |
> |
|
417 |
|
logical, intent(in) :: do_pot |
418 |
< |
|
418 |
> |
|
419 |
|
integer, intent(in) :: atom1, atom2 |
420 |
|
integer :: localError |
421 |
|
|
428 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
429 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
430 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
431 |
< |
|
431 |
> |
|
432 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
433 |
|
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
434 |
|
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
436 |
|
|
437 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
438 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
439 |
+ |
logical :: i_is_Tap, j_is_Tap |
440 |
|
integer :: me1, me2, id1, id2 |
441 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
442 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
446 |
|
real (kind=dp) :: cx2, cy2, cz2 |
447 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
448 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
449 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
449 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
450 |
|
real (kind=dp) :: xhat, yhat, zhat |
451 |
|
real (kind=dp) :: dudx, dudy, dudz |
342 |
– |
real (kind=dp) :: drdxj, drdyj, drdzj |
452 |
|
real (kind=dp) :: scale, sc2, bigR |
453 |
+ |
real (kind=dp) :: varERFC, varEXP |
454 |
+ |
real (kind=dp) :: limScale |
455 |
|
|
456 |
|
if (.not.allocated(ElectrostaticMap)) then |
457 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
458 |
|
return |
459 |
|
end if |
460 |
|
|
461 |
+ |
if (.not.summationMethodChecked) then |
462 |
+ |
call checkSummationMethod() |
463 |
+ |
|
464 |
+ |
endif |
465 |
+ |
|
466 |
+ |
|
467 |
|
#ifdef IS_MPI |
468 |
|
me1 = atid_Row(atom1) |
469 |
|
me2 = atid_Col(atom2) |
475 |
|
!! some variables we'll need independent of electrostatic type: |
476 |
|
|
477 |
|
riji = 1.0d0 / rij |
478 |
< |
|
478 |
> |
|
479 |
|
xhat = d(1) * riji |
480 |
|
yhat = d(2) * riji |
481 |
|
zhat = d(3) * riji |
482 |
|
|
366 |
– |
drdxj = xhat |
367 |
– |
drdyj = yhat |
368 |
– |
drdzj = zhat |
369 |
– |
|
483 |
|
!! logicals |
371 |
– |
|
484 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
485 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
486 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
487 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
488 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
489 |
|
|
490 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
491 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
492 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
493 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
494 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
495 |
|
|
496 |
|
if (i_is_Charge) then |
497 |
|
q_i = ElectrostaticMap(me1)%charge |
498 |
|
endif |
499 |
< |
|
499 |
> |
|
500 |
|
if (i_is_Dipole) then |
501 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
502 |
|
#ifdef IS_MPI |
513 |
|
if (i_is_SplitDipole) then |
514 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
515 |
|
endif |
516 |
< |
|
516 |
> |
|
517 |
|
endif |
518 |
|
|
519 |
|
if (i_is_Quadrupole) then |
546 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
547 |
|
endif |
548 |
|
|
435 |
– |
|
549 |
|
if (j_is_Charge) then |
550 |
|
q_j = ElectrostaticMap(me2)%charge |
551 |
|
endif |
552 |
< |
|
552 |
> |
|
553 |
|
if (j_is_Dipole) then |
554 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
555 |
|
#ifdef IS_MPI |
561 |
|
uz_j(2) = eFrame(6,atom2) |
562 |
|
uz_j(3) = eFrame(9,atom2) |
563 |
|
#endif |
564 |
< |
ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj |
564 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
565 |
|
|
566 |
|
if (j_is_SplitDipole) then |
567 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
597 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
598 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
599 |
|
endif |
600 |
< |
|
600 |
> |
|
601 |
|
epot = 0.0_dp |
602 |
|
dudx = 0.0_dp |
603 |
|
dudy = 0.0_dp |
614 |
|
if (i_is_Charge) then |
615 |
|
|
616 |
|
if (j_is_Charge) then |
504 |
– |
|
505 |
– |
vterm = pre11 * q_i * q_j * riji |
506 |
– |
vpair = vpair + vterm |
507 |
– |
epot = epot + sw*vterm |
617 |
|
|
618 |
< |
dudr = - sw * vterm * riji |
618 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
619 |
|
|
620 |
< |
dudx = dudx + dudr * drdxj |
621 |
< |
dudy = dudy + dudr * drdyj |
622 |
< |
dudz = dudz + dudr * drdzj |
623 |
< |
|
620 |
> |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
621 |
> |
vpair = vpair + vterm |
622 |
> |
epot = epot + sw*vterm |
623 |
> |
|
624 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
625 |
> |
|
626 |
> |
dudx = dudx + dudr * d(1) |
627 |
> |
dudy = dudy + dudr * d(2) |
628 |
> |
dudz = dudz + dudr * d(3) |
629 |
> |
|
630 |
> |
elseif (summationMethod .eq. DAMPED_WOLF) then |
631 |
> |
|
632 |
> |
varERFC = derfc(dampingAlpha*rij) |
633 |
> |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
634 |
> |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
635 |
> |
vpair = vpair + vterm |
636 |
> |
epot = epot + sw*vterm |
637 |
> |
|
638 |
> |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
639 |
> |
+ alphaPi*varEXP) & |
640 |
> |
- (constERFC*rcuti2 & |
641 |
> |
+ alphaPi*constEXP)) ) |
642 |
> |
|
643 |
> |
dudx = dudx + dudr * d(1) |
644 |
> |
dudy = dudy + dudr * d(2) |
645 |
> |
dudz = dudz + dudr * d(3) |
646 |
> |
|
647 |
> |
else |
648 |
> |
|
649 |
> |
vterm = pre11 * q_i * q_j * riji |
650 |
> |
vpair = vpair + vterm |
651 |
> |
epot = epot + sw*vterm |
652 |
> |
|
653 |
> |
dudr = - sw * vterm * riji |
654 |
> |
|
655 |
> |
dudx = dudx + dudr * xhat |
656 |
> |
dudy = dudy + dudr * yhat |
657 |
> |
dudz = dudz + dudr * zhat |
658 |
> |
|
659 |
> |
endif |
660 |
> |
|
661 |
|
endif |
662 |
|
|
663 |
|
if (j_is_Dipole) then |
664 |
|
|
665 |
< |
if (j_is_SplitDipole) then |
520 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
521 |
< |
ri = 1.0_dp / BigR |
522 |
< |
scale = rij * ri |
523 |
< |
else |
524 |
< |
ri = riji |
525 |
< |
scale = 1.0_dp |
526 |
< |
endif |
665 |
> |
pref = pre12 * q_i * mu_j |
666 |
|
|
667 |
< |
ri2 = ri * ri |
668 |
< |
ri3 = ri2 * ri |
669 |
< |
sc2 = scale * scale |
667 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
668 |
> |
ri2 = riji * riji |
669 |
> |
ri3 = ri2 * riji |
670 |
> |
|
671 |
> |
pref = pre12 * q_i * mu_j |
672 |
> |
vterm = - pref * ct_j * (ri2 - rcuti2) |
673 |
> |
vpair = vpair + vterm |
674 |
> |
epot = epot + sw*vterm |
675 |
|
|
676 |
< |
pref = pre12 * q_i * mu_j |
677 |
< |
vterm = - pref * ct_j * ri2 * scale |
678 |
< |
vpair = vpair + vterm |
679 |
< |
epot = epot + sw * vterm |
676 |
> |
!! this has a + sign in the () because the rij vector is |
677 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
678 |
> |
!! as the point dipole, which is atom j in this case. |
679 |
> |
|
680 |
> |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
681 |
> |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
682 |
> |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
683 |
> |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
684 |
> |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
685 |
> |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
686 |
> |
|
687 |
> |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
688 |
> |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
689 |
> |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
690 |
|
|
691 |
< |
!! this has a + sign in the () because the rij vector is |
692 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
693 |
< |
!! as the point dipole, which is atom j in this case. |
691 |
> |
else |
692 |
> |
if (j_is_SplitDipole) then |
693 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
694 |
> |
ri = 1.0_dp / BigR |
695 |
> |
scale = rij * ri |
696 |
> |
else |
697 |
> |
ri = riji |
698 |
> |
scale = 1.0_dp |
699 |
> |
endif |
700 |
> |
|
701 |
> |
ri2 = ri * ri |
702 |
> |
ri3 = ri2 * ri |
703 |
> |
sc2 = scale * scale |
704 |
|
|
705 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
706 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
707 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
705 |
> |
pref = pre12 * q_i * mu_j |
706 |
> |
vterm = - pref * ct_j * ri2 * scale |
707 |
> |
vpair = vpair + vterm |
708 |
> |
epot = epot + sw*vterm |
709 |
> |
|
710 |
> |
!! this has a + sign in the () because the rij vector is |
711 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
712 |
> |
!! as the point dipole, which is atom j in this case. |
713 |
> |
|
714 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
715 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
716 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
717 |
> |
|
718 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
719 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
720 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
721 |
|
|
722 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
546 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
547 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
548 |
< |
|
722 |
> |
endif |
723 |
|
endif |
724 |
|
|
725 |
|
if (j_is_Quadrupole) then |
730 |
|
cy2 = cy_j * cy_j |
731 |
|
cz2 = cz_j * cz_j |
732 |
|
|
733 |
< |
|
734 |
< |
pref = pre14 * q_i / 1.0_dp |
735 |
< |
vterm = pref * ri3 * (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 + vterm |
739 |
< |
epot = epot + sw * vterm |
740 |
< |
|
741 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
742 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
569 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
570 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
571 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
572 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
573 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
574 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
575 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
576 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
577 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
578 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
579 |
< |
|
580 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
581 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
582 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
583 |
< |
|
584 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
585 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
586 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
587 |
< |
|
588 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
589 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
590 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
591 |
< |
endif |
592 |
< |
|
593 |
< |
endif |
594 |
< |
|
595 |
< |
if (i_is_Dipole) then |
596 |
< |
|
597 |
< |
if (j_is_Charge) then |
598 |
< |
|
599 |
< |
if (i_is_SplitDipole) then |
600 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
601 |
< |
ri = 1.0_dp / BigR |
602 |
< |
scale = rij * ri |
603 |
< |
else |
604 |
< |
ri = riji |
605 |
< |
scale = 1.0_dp |
606 |
< |
endif |
607 |
< |
|
608 |
< |
ri2 = ri * ri |
609 |
< |
ri3 = ri2 * ri |
610 |
< |
sc2 = scale * scale |
733 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
734 |
> |
pref = pre14 * q_i / 3.0_dp |
735 |
> |
vterm1 = pref * ri3*( 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 |
> |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
739 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
740 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
741 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
742 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
743 |
|
|
744 |
< |
pref = pre12 * q_j * mu_i |
745 |
< |
vterm = pref * ct_i * ri2 * scale |
746 |
< |
vpair = vpair + vterm |
747 |
< |
epot = epot + sw * vterm |
748 |
< |
|
749 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
750 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
751 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
752 |
< |
|
753 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
754 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
755 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
744 |
> |
dudx = dudx - (5.0_dp * & |
745 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
746 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
747 |
> |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
748 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
749 |
> |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
750 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
751 |
> |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
752 |
> |
dudy = dudy - (5.0_dp * & |
753 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
754 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
755 |
> |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
756 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
757 |
> |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
758 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
759 |
> |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
760 |
> |
dudz = dudz - (5.0_dp * & |
761 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
762 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
763 |
> |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
764 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
765 |
> |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
766 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
767 |
> |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
768 |
> |
|
769 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
770 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
771 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
772 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
773 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
774 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
775 |
> |
|
776 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
777 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
778 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
779 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
780 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
781 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
782 |
> |
|
783 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
784 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
785 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
786 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
787 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
788 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
789 |
> |
|
790 |
> |
else |
791 |
> |
pref = pre14 * q_i / 3.0_dp |
792 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
793 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
794 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
795 |
> |
vpair = vpair + vterm |
796 |
> |
epot = epot + sw*vterm |
797 |
> |
|
798 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
799 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
800 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
801 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
802 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
803 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
804 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
805 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
806 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
807 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
808 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
809 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
810 |
> |
|
811 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
812 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
813 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
814 |
> |
|
815 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
816 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
817 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
818 |
> |
|
819 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
820 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
821 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
822 |
> |
|
823 |
> |
endif |
824 |
|
endif |
825 |
+ |
endif |
826 |
|
|
827 |
< |
if (j_is_Dipole) then |
827 |
> |
if (i_is_Dipole) then |
828 |
|
|
829 |
< |
if (i_is_SplitDipole) then |
830 |
< |
if (j_is_SplitDipole) then |
831 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
832 |
< |
else |
833 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
834 |
< |
endif |
835 |
< |
ri = 1.0_dp / BigR |
836 |
< |
scale = rij * ri |
829 |
> |
if (j_is_Charge) then |
830 |
> |
|
831 |
> |
pref = pre12 * q_j * mu_i |
832 |
> |
|
833 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
834 |
> |
ri2 = riji * riji |
835 |
> |
ri3 = ri2 * riji |
836 |
> |
|
837 |
> |
pref = pre12 * q_j * mu_i |
838 |
> |
vterm = pref * ct_i * (ri2 - rcuti2) |
839 |
> |
vpair = vpair + vterm |
840 |
> |
epot = epot + sw*vterm |
841 |
> |
|
842 |
> |
!! this has a + sign in the () because the rij vector is |
843 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
844 |
> |
!! as the point dipole, which is atom j in this case. |
845 |
> |
|
846 |
> |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
847 |
> |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
848 |
> |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
849 |
> |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
850 |
> |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
851 |
> |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
852 |
> |
|
853 |
> |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
854 |
> |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
855 |
> |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
856 |
> |
|
857 |
|
else |
858 |
< |
if (j_is_SplitDipole) then |
859 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
858 |
> |
if (i_is_SplitDipole) then |
859 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
860 |
|
ri = 1.0_dp / BigR |
861 |
< |
scale = rij * ri |
862 |
< |
else |
861 |
> |
scale = rij * ri |
862 |
> |
else |
863 |
|
ri = riji |
864 |
|
scale = 1.0_dp |
865 |
|
endif |
866 |
+ |
|
867 |
+ |
ri2 = ri * ri |
868 |
+ |
ri3 = ri2 * ri |
869 |
+ |
sc2 = scale * scale |
870 |
+ |
|
871 |
+ |
pref = pre12 * q_j * mu_i |
872 |
+ |
vterm = pref * ct_i * ri2 * scale |
873 |
+ |
vpair = vpair + vterm |
874 |
+ |
epot = epot + sw*vterm |
875 |
+ |
|
876 |
+ |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
877 |
+ |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
878 |
+ |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
879 |
+ |
|
880 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
881 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
882 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
883 |
|
endif |
884 |
+ |
endif |
885 |
+ |
|
886 |
+ |
if (j_is_Dipole) then |
887 |
|
|
888 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
888 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
889 |
> |
ri2 = riji * riji |
890 |
> |
ri3 = ri2 * riji |
891 |
> |
ri4 = ri2 * ri2 |
892 |
|
|
893 |
< |
ri2 = ri * ri |
894 |
< |
ri3 = ri2 * ri |
895 |
< |
ri4 = ri2 * ri2 |
896 |
< |
sc2 = scale * scale |
893 |
> |
pref = pre22 * mu_i * mu_j |
894 |
> |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
895 |
> |
vpair = vpair + vterm |
896 |
> |
epot = epot + sw*vterm |
897 |
> |
|
898 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
899 |
> |
|
900 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
901 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
902 |
> |
- sw*pref*3.0d0*rcuti4 & |
903 |
> |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
904 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
905 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
906 |
> |
- sw*pref*3.0d0*rcuti4 & |
907 |
> |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
908 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
909 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
910 |
> |
- sw*pref*3.0d0*rcuti4 & |
911 |
> |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
912 |
> |
|
913 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
914 |
> |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
915 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
916 |
> |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
917 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
918 |
> |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
919 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
920 |
> |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
921 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
922 |
> |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
923 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
924 |
> |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
925 |
|
|
926 |
< |
pref = pre22 * mu_i * mu_j |
927 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
928 |
< |
vpair = vpair + vterm |
929 |
< |
epot = epot + sw * vterm |
930 |
< |
|
931 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
932 |
< |
|
933 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
934 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
935 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
936 |
< |
|
937 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
938 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
939 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
940 |
< |
|
941 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
942 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
943 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
926 |
> |
else |
927 |
> |
if (i_is_SplitDipole) then |
928 |
> |
if (j_is_SplitDipole) then |
929 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
930 |
> |
else |
931 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
932 |
> |
endif |
933 |
> |
ri = 1.0_dp / BigR |
934 |
> |
scale = rij * ri |
935 |
> |
else |
936 |
> |
if (j_is_SplitDipole) then |
937 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
938 |
> |
ri = 1.0_dp / BigR |
939 |
> |
scale = rij * ri |
940 |
> |
else |
941 |
> |
ri = riji |
942 |
> |
scale = 1.0_dp |
943 |
> |
endif |
944 |
> |
endif |
945 |
> |
|
946 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
947 |
> |
|
948 |
> |
ri2 = ri * ri |
949 |
> |
ri3 = ri2 * ri |
950 |
> |
ri4 = ri2 * ri2 |
951 |
> |
sc2 = scale * scale |
952 |
> |
|
953 |
> |
pref = pre22 * mu_i * mu_j |
954 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
955 |
> |
vpair = vpair + vterm |
956 |
> |
epot = epot + sw*vterm |
957 |
> |
|
958 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
959 |
> |
|
960 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
961 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
962 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
963 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
964 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
965 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
966 |
> |
|
967 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
968 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
969 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
970 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
971 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
972 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
973 |
> |
|
974 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
975 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
976 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
977 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
978 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
979 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
980 |
> |
endif |
981 |
|
endif |
673 |
– |
|
982 |
|
endif |
983 |
|
|
984 |
|
if (i_is_Quadrupole) then |
985 |
|
if (j_is_Charge) then |
986 |
< |
|
986 |
> |
|
987 |
|
ri2 = riji * riji |
988 |
|
ri3 = ri2 * riji |
989 |
|
ri4 = ri2 * ri2 |
990 |
|
cx2 = cx_i * cx_i |
991 |
|
cy2 = cy_i * cy_i |
992 |
|
cz2 = cz_i * cz_i |
993 |
< |
|
994 |
< |
pref = pre14 * q_j / 1.0_dp |
995 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
996 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
997 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
998 |
< |
vpair = vpair + vterm |
999 |
< |
epot = epot + sw * vterm |
1000 |
< |
|
1001 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
1002 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1003 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1004 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1005 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
1006 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1007 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1008 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1009 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
1010 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1011 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1012 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1013 |
< |
|
1014 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
1015 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
1016 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
1017 |
< |
|
1018 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
1019 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
1020 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
1021 |
< |
|
1022 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
1023 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
1024 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
993 |
> |
|
994 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
995 |
> |
pref = pre14 * q_j / 3.0_dp |
996 |
> |
vterm1 = pref * ri3*( 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 |
> |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1000 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1001 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1002 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
1003 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
1004 |
> |
|
1005 |
> |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1006 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1007 |
> |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1008 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1009 |
> |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1010 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1011 |
> |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1012 |
> |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1013 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1014 |
> |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1015 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1016 |
> |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1017 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1018 |
> |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1019 |
> |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1020 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1021 |
> |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1022 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1023 |
> |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1024 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1025 |
> |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1026 |
> |
|
1027 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1028 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1029 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1030 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1031 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1032 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1033 |
> |
|
1034 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1035 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1036 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1037 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1038 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1039 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1040 |
> |
|
1041 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1042 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1043 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1044 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1045 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1046 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1047 |
> |
|
1048 |
> |
else |
1049 |
> |
pref = pre14 * q_j / 3.0_dp |
1050 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1051 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1052 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1053 |
> |
vpair = vpair + vterm |
1054 |
> |
epot = epot + sw*vterm |
1055 |
> |
|
1056 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1057 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1058 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1059 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1060 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1061 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1062 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1063 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1064 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1065 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1066 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1067 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1068 |
> |
|
1069 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1070 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1071 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1072 |
> |
|
1073 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1074 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1075 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1076 |
> |
|
1077 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1078 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1079 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1080 |
> |
endif |
1081 |
|
endif |
1082 |
|
endif |
1083 |
< |
|
1084 |
< |
|
1083 |
> |
|
1084 |
> |
|
1085 |
|
if (do_pot) then |
1086 |
|
#ifdef IS_MPI |
1087 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1088 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1087 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1088 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1089 |
|
#else |
1090 |
|
pot = pot + epot |
1091 |
|
#endif |
1092 |
|
endif |
1093 |
< |
|
1093 |
> |
|
1094 |
|
#ifdef IS_MPI |
1095 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
1096 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
1097 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
1098 |
< |
|
1098 |
> |
|
1099 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
1100 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
1101 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
1102 |
< |
|
1102 |
> |
|
1103 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1104 |
|
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1105 |
|
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1134 |
|
f(1,atom1) = f(1,atom1) + dudx |
1135 |
|
f(2,atom1) = f(2,atom1) + dudy |
1136 |
|
f(3,atom1) = f(3,atom1) + dudz |
1137 |
< |
|
1137 |
> |
|
1138 |
|
f(1,atom2) = f(1,atom2) - dudx |
1139 |
|
f(2,atom2) = f(2,atom2) - dudy |
1140 |
|
f(3,atom2) = f(3,atom2) - dudz |
1141 |
< |
|
1141 |
> |
|
1142 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1143 |
|
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1144 |
|
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1170 |
|
endif |
1171 |
|
|
1172 |
|
#endif |
1173 |
< |
|
1173 |
> |
|
1174 |
|
#ifdef IS_MPI |
1175 |
|
id1 = AtomRowToGlobal(atom1) |
1176 |
|
id2 = AtomColToGlobal(atom2) |
1180 |
|
#endif |
1181 |
|
|
1182 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1183 |
< |
|
1183 |
> |
|
1184 |
|
fpair(1) = fpair(1) + dudx |
1185 |
|
fpair(2) = fpair(2) + dudy |
1186 |
|
fpair(3) = fpair(3) + dudz |
1189 |
|
|
1190 |
|
return |
1191 |
|
end subroutine doElectrostaticPair |
1192 |
< |
|
1192 |
> |
|
1193 |
> |
!! calculates the switching functions and their derivatives for a given |
1194 |
> |
subroutine calc_switch(r, mu, scale, dscale) |
1195 |
> |
|
1196 |
> |
real (kind=dp), intent(in) :: r, mu |
1197 |
> |
real (kind=dp), intent(inout) :: scale, dscale |
1198 |
> |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
1199 |
> |
|
1200 |
> |
! distances must be in angstroms |
1201 |
> |
rl = 2.75d0 |
1202 |
> |
ru = 3.75d0 |
1203 |
> |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
1204 |
> |
minRatio = mulow / (mu*mu) |
1205 |
> |
scaleVal = 1.0d0 - minRatio |
1206 |
> |
|
1207 |
> |
if (r.lt.rl) then |
1208 |
> |
scale = minRatio |
1209 |
> |
dscale = 0.0d0 |
1210 |
> |
elseif (r.gt.ru) then |
1211 |
> |
scale = 1.0d0 |
1212 |
> |
dscale = 0.0d0 |
1213 |
> |
else |
1214 |
> |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
1215 |
> |
/ ((ru - rl)**3) |
1216 |
> |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
1217 |
> |
endif |
1218 |
> |
|
1219 |
> |
return |
1220 |
> |
end subroutine calc_switch |
1221 |
> |
|
1222 |
> |
subroutine destroyElectrostaticTypes() |
1223 |
> |
|
1224 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1225 |
> |
|
1226 |
> |
end subroutine destroyElectrostaticTypes |
1227 |
> |
|
1228 |
|
end module electrostatic_module |