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 |
|
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 |
+ |
#include "UseTheForce/DarkSide/fScreeningMethod.h" |
62 |
+ |
|
63 |
+ |
|
64 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
65 |
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!! all were computed assuming distances are measured in angstroms |
66 |
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!! Charge-Charge, assuming charges are measured in electrons |
75 |
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!! This unit is also known affectionately as an esu centi-barn. |
76 |
|
real(kind=dp), parameter :: pre14 = 69.13373_dp |
77 |
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|
78 |
+ |
!! variables to handle different summation methods for long-range electrostatics: |
79 |
+ |
integer, save :: summationMethod = NONE |
80 |
+ |
integer, save :: screeningMethod = UNDAMPED |
81 |
+ |
logical, save :: summationMethodChecked = .false. |
82 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
83 |
+ |
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
84 |
+ |
logical, save :: haveDefaultCutoff = .false. |
85 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
86 |
+ |
logical, save :: haveDampingAlpha = .false. |
87 |
+ |
real(kind=DP), save :: dielectric = 1.0_DP |
88 |
+ |
logical, save :: haveDielectric = .false. |
89 |
+ |
real(kind=DP), save :: constERFC = 0.0_DP |
90 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
91 |
+ |
real(kind=dp), save :: rcuti = 0.0_DP |
92 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_DP |
93 |
+ |
real(kind=dp), save :: rcuti3 = 0.0_DP |
94 |
+ |
real(kind=dp), save :: rcuti4 = 0.0_DP |
95 |
+ |
real(kind=dp), save :: alphaPi = 0.0_DP |
96 |
+ |
real(kind=dp), save :: invRootPi = 0.0_DP |
97 |
+ |
real(kind=dp), save :: rrf = 1.0_DP |
98 |
+ |
real(kind=dp), save :: rt = 1.0_DP |
99 |
+ |
real(kind=dp), save :: rrfsq = 1.0_DP |
100 |
+ |
real(kind=dp), save :: preRF = 0.0_DP |
101 |
+ |
real(kind=dp), save :: preRF2 = 0.0_DP |
102 |
+ |
|
103 |
+ |
#ifdef __IFC |
104 |
+ |
! error function for ifc version > 7. |
105 |
+ |
double precision, external :: derfc |
106 |
+ |
#endif |
107 |
+ |
|
108 |
+ |
public :: setElectrostaticSummationMethod |
109 |
+ |
public :: setScreeningMethod |
110 |
+ |
public :: setElectrostaticCutoffRadius |
111 |
+ |
public :: setDampingAlpha |
112 |
+ |
public :: setReactionFieldDielectric |
113 |
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public :: newElectrostaticType |
114 |
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public :: setCharge |
115 |
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public :: setDipoleMoment |
118 |
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public :: doElectrostaticPair |
119 |
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public :: getCharge |
120 |
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public :: getDipoleMoment |
79 |
– |
public :: pre22 |
121 |
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public :: destroyElectrostaticTypes |
122 |
+ |
public :: self_self |
123 |
+ |
public :: rf_self_excludes |
124 |
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|
125 |
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type :: Electrostatic |
126 |
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integer :: c_ident |
128 |
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logical :: is_Dipole = .false. |
129 |
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logical :: is_SplitDipole = .false. |
130 |
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logical :: is_Quadrupole = .false. |
131 |
+ |
logical :: is_Tap = .false. |
132 |
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real(kind=DP) :: charge = 0.0_DP |
133 |
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real(kind=DP) :: dipole_moment = 0.0_DP |
134 |
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real(kind=DP) :: split_dipole_distance = 0.0_DP |
139 |
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|
140 |
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contains |
141 |
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|
142 |
+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
143 |
+ |
integer, intent(in) :: the_ESM |
144 |
+ |
|
145 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
146 |
+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
147 |
+ |
endif |
148 |
+ |
|
149 |
+ |
summationMethod = the_ESM |
150 |
+ |
|
151 |
+ |
end subroutine setElectrostaticSummationMethod |
152 |
+ |
|
153 |
+ |
subroutine setScreeningMethod(the_SM) |
154 |
+ |
integer, intent(in) :: the_SM |
155 |
+ |
screeningMethod = the_SM |
156 |
+ |
end subroutine setScreeningMethod |
157 |
+ |
|
158 |
+ |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
159 |
+ |
real(kind=dp), intent(in) :: thisRcut |
160 |
+ |
real(kind=dp), intent(in) :: thisRsw |
161 |
+ |
defaultCutoff = thisRcut |
162 |
+ |
rrf = defaultCutoff |
163 |
+ |
rt = thisRsw |
164 |
+ |
haveDefaultCutoff = .true. |
165 |
+ |
end subroutine setElectrostaticCutoffRadius |
166 |
+ |
|
167 |
+ |
subroutine setDampingAlpha(thisAlpha) |
168 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
169 |
+ |
dampingAlpha = thisAlpha |
170 |
+ |
haveDampingAlpha = .true. |
171 |
+ |
end subroutine setDampingAlpha |
172 |
+ |
|
173 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
174 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
175 |
+ |
dielectric = thisDielectric |
176 |
+ |
haveDielectric = .true. |
177 |
+ |
end subroutine setReactionFieldDielectric |
178 |
+ |
|
179 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
180 |
< |
is_SplitDipole, is_Quadrupole, status) |
181 |
< |
|
180 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
181 |
> |
|
182 |
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integer, intent(in) :: c_ident |
183 |
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logical, intent(in) :: is_Charge |
184 |
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logical, intent(in) :: is_Dipole |
185 |
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logical, intent(in) :: is_SplitDipole |
186 |
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logical, intent(in) :: is_Quadrupole |
187 |
+ |
logical, intent(in) :: is_Tap |
188 |
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integer, intent(out) :: status |
189 |
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integer :: nAtypes, myATID, i, j |
190 |
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|
191 |
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status = 0 |
192 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
193 |
< |
|
193 |
> |
|
194 |
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!! Be simple-minded and assume that we need an ElectrostaticMap that |
195 |
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!! is the same size as the total number of atom types |
196 |
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|
197 |
|
if (.not.allocated(ElectrostaticMap)) then |
198 |
< |
|
198 |
> |
|
199 |
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nAtypes = getSize(atypes) |
200 |
< |
|
200 |
> |
|
201 |
|
if (nAtypes == 0) then |
202 |
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status = -1 |
203 |
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return |
204 |
|
end if |
205 |
< |
|
205 |
> |
|
206 |
|
if (.not. allocated(ElectrostaticMap)) then |
207 |
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allocate(ElectrostaticMap(nAtypes)) |
208 |
|
endif |
209 |
< |
|
209 |
> |
|
210 |
|
end if |
211 |
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|
212 |
|
if (myATID .gt. size(ElectrostaticMap)) then |
213 |
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status = -1 |
214 |
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return |
215 |
|
endif |
216 |
< |
|
216 |
> |
|
217 |
|
! set the values for ElectrostaticMap for this atom type: |
218 |
|
|
219 |
|
ElectrostaticMap(myATID)%c_ident = c_ident |
221 |
|
ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
222 |
|
ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
223 |
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
224 |
< |
|
224 |
> |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
225 |
> |
|
226 |
|
end subroutine newElectrostaticType |
227 |
|
|
228 |
|
subroutine setCharge(c_ident, charge, status) |
250 |
|
call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
251 |
|
status = -1 |
252 |
|
return |
253 |
< |
endif |
253 |
> |
endif |
254 |
|
|
255 |
|
ElectrostaticMap(myATID)%charge = charge |
256 |
|
end subroutine setCharge |
341 |
|
status = -1 |
342 |
|
return |
343 |
|
endif |
344 |
< |
|
344 |
> |
|
345 |
|
do i = 1, 3 |
346 |
< |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
347 |
< |
quadrupole_moments(i) |
348 |
< |
enddo |
346 |
> |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
347 |
> |
quadrupole_moments(i) |
348 |
> |
enddo |
349 |
|
|
350 |
|
end subroutine setQuadrupoleMoments |
351 |
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|
352 |
< |
|
352 |
> |
|
353 |
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function getCharge(atid) result (c) |
354 |
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integer, intent(in) :: atid |
355 |
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integer :: localError |
356 |
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real(kind=dp) :: c |
357 |
< |
|
357 |
> |
|
358 |
|
if (.not.allocated(ElectrostaticMap)) then |
359 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
360 |
|
return |
361 |
|
end if |
362 |
< |
|
362 |
> |
|
363 |
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
364 |
|
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
365 |
|
return |
366 |
|
endif |
367 |
< |
|
367 |
> |
|
368 |
|
c = ElectrostaticMap(atid)%charge |
369 |
|
end function getCharge |
370 |
|
|
372 |
|
integer, intent(in) :: atid |
373 |
|
integer :: localError |
374 |
|
real(kind=dp) :: dm |
375 |
< |
|
375 |
> |
|
376 |
|
if (.not.allocated(ElectrostaticMap)) then |
377 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
378 |
|
return |
379 |
|
end if |
380 |
< |
|
380 |
> |
|
381 |
|
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
382 |
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
383 |
|
return |
384 |
|
endif |
385 |
< |
|
385 |
> |
|
386 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
387 |
|
end function getDipoleMoment |
388 |
|
|
389 |
< |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
390 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot) |
391 |
< |
|
389 |
> |
subroutine checkSummationMethod() |
390 |
> |
|
391 |
> |
if (.not.haveDefaultCutoff) then |
392 |
> |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
393 |
> |
endif |
394 |
> |
|
395 |
> |
rcuti = 1.0d0 / defaultCutoff |
396 |
> |
rcuti2 = rcuti*rcuti |
397 |
> |
rcuti3 = rcuti2*rcuti |
398 |
> |
rcuti4 = rcuti2*rcuti2 |
399 |
> |
|
400 |
> |
if (screeningMethod .eq. DAMPED) then |
401 |
> |
if (.not.haveDampingAlpha) then |
402 |
> |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
403 |
> |
endif |
404 |
> |
|
405 |
> |
if (.not.haveDefaultCutoff) then |
406 |
> |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
407 |
> |
endif |
408 |
> |
|
409 |
> |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
410 |
> |
constERFC = derfc(dampingAlpha*defaultCutoff) |
411 |
> |
invRootPi = 0.56418958354775628695d0 |
412 |
> |
alphaPi = 2*dampingAlpha*invRootPi |
413 |
> |
|
414 |
> |
endif |
415 |
> |
|
416 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
417 |
> |
if (haveDielectric) then |
418 |
> |
defaultCutoff2 = defaultCutoff*defaultCutoff |
419 |
> |
preRF = (dielectric-1.0d0) / & |
420 |
> |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
421 |
> |
preRF2 = 2.0d0*preRF |
422 |
> |
else |
423 |
> |
call handleError("checkSummationMethod", "Dielectric not set") |
424 |
> |
endif |
425 |
> |
|
426 |
> |
endif |
427 |
> |
|
428 |
> |
summationMethodChecked = .true. |
429 |
> |
end subroutine checkSummationMethod |
430 |
> |
|
431 |
> |
!!$ |
432 |
> |
!!$ subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
433 |
> |
!!$ vpair, fpair, pot, eFrame, f, t, do_pot) |
434 |
> |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
435 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot, fstrs) |
436 |
> |
|
437 |
|
logical, intent(in) :: do_pot |
438 |
< |
|
438 |
> |
|
439 |
|
integer, intent(in) :: atom1, atom2 |
440 |
|
integer :: localError |
441 |
|
|
442 |
|
real(kind=dp), intent(in) :: rij, r2, sw |
443 |
|
real(kind=dp), intent(in), dimension(3) :: d |
444 |
|
real(kind=dp), intent(inout) :: vpair |
445 |
< |
real(kind=dp), intent(inout), dimension(3) :: fpair |
445 |
> |
real(kind=dp), intent(inout), dimension(3) :: fpair |
446 |
> |
real(kind=dp), intent(inout), dimension(3) :: fstrs |
447 |
|
|
448 |
|
real( kind = dp ) :: pot |
449 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
450 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
451 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
452 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
453 |
< |
|
453 |
> |
|
454 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
455 |
|
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
456 |
|
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
458 |
|
|
459 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
460 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
461 |
+ |
logical :: i_is_Tap, j_is_Tap |
462 |
|
integer :: me1, me2, id1, id2 |
463 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
464 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
468 |
|
real (kind=dp) :: cx2, cy2, cz2 |
469 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
470 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
471 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
471 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
472 |
|
real (kind=dp) :: xhat, yhat, zhat |
473 |
|
real (kind=dp) :: dudx, dudy, dudz |
474 |
|
real (kind=dp) :: scale, sc2, bigR |
475 |
+ |
real (kind=dp) :: varERFC, varEXP |
476 |
+ |
real (kind=dp) :: limScale |
477 |
+ |
real (kind=dp) :: preVal, rfVal |
478 |
|
|
479 |
|
if (.not.allocated(ElectrostaticMap)) then |
480 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
481 |
|
return |
482 |
|
end if |
483 |
|
|
484 |
+ |
if (.not.summationMethodChecked) then |
485 |
+ |
call checkSummationMethod() |
486 |
+ |
endif |
487 |
+ |
|
488 |
|
#ifdef IS_MPI |
489 |
|
me1 = atid_Row(atom1) |
490 |
|
me2 = atid_Col(atom2) |
493 |
|
me2 = atid(atom2) |
494 |
|
#endif |
495 |
|
|
496 |
+ |
!!$ if (rij .ge. defaultCutoff) then |
497 |
+ |
!!$ write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw |
498 |
+ |
!!$ endif |
499 |
+ |
|
500 |
|
!! some variables we'll need independent of electrostatic type: |
501 |
|
|
502 |
|
riji = 1.0d0 / rij |
503 |
< |
|
503 |
> |
|
504 |
|
xhat = d(1) * riji |
505 |
|
yhat = d(2) * riji |
506 |
|
zhat = d(3) * riji |
507 |
|
|
508 |
|
!! logicals |
367 |
– |
|
509 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
510 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
511 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
512 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
513 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
514 |
|
|
515 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
516 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
517 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
518 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
519 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
520 |
|
|
521 |
|
if (i_is_Charge) then |
522 |
|
q_i = ElectrostaticMap(me1)%charge |
523 |
|
endif |
524 |
< |
|
524 |
> |
|
525 |
|
if (i_is_Dipole) then |
526 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
527 |
|
#ifdef IS_MPI |
538 |
|
if (i_is_SplitDipole) then |
539 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
540 |
|
endif |
541 |
< |
|
541 |
> |
|
542 |
|
endif |
543 |
|
|
544 |
|
if (i_is_Quadrupole) then |
571 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
572 |
|
endif |
573 |
|
|
431 |
– |
|
574 |
|
if (j_is_Charge) then |
575 |
|
q_j = ElectrostaticMap(me2)%charge |
576 |
|
endif |
577 |
< |
|
577 |
> |
|
578 |
|
if (j_is_Dipole) then |
579 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
580 |
|
#ifdef IS_MPI |
622 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
623 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
624 |
|
endif |
625 |
< |
|
625 |
> |
|
626 |
|
epot = 0.0_dp |
627 |
|
dudx = 0.0_dp |
628 |
|
dudy = 0.0_dp |
639 |
|
if (i_is_Charge) then |
640 |
|
|
641 |
|
if (j_is_Charge) then |
500 |
– |
|
501 |
– |
vterm = pre11 * q_i * q_j * riji |
502 |
– |
vpair = vpair + vterm |
503 |
– |
epot = epot + sw*vterm |
642 |
|
|
643 |
< |
dudr = - sw * vterm * riji |
643 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
644 |
|
|
645 |
< |
dudx = dudx + dudr * xhat |
646 |
< |
dudy = dudy + dudr * yhat |
647 |
< |
dudz = dudz + dudr * zhat |
648 |
< |
|
649 |
< |
endif |
650 |
< |
|
651 |
< |
if (j_is_Dipole) then |
645 |
> |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
646 |
> |
vpair = vpair + vterm |
647 |
> |
epot = epot + sw*vterm |
648 |
> |
|
649 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji) |
650 |
> |
|
651 |
> |
dudx = dudx + dudr * xhat |
652 |
> |
dudy = dudy + dudr * yhat |
653 |
> |
dudz = dudz + dudr * zhat |
654 |
|
|
655 |
< |
if (j_is_SplitDipole) then |
656 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
657 |
< |
ri = 1.0_dp / BigR |
658 |
< |
scale = rij * ri |
659 |
< |
else |
660 |
< |
ri = riji |
661 |
< |
scale = 1.0_dp |
662 |
< |
endif |
655 |
> |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
656 |
> |
!!$ varERFC = derfc(dampingAlpha*rij) |
657 |
> |
!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
658 |
> |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
659 |
> |
!!$ vpair = vpair + vterm |
660 |
> |
!!$ epot = epot + sw*vterm |
661 |
> |
!!$ |
662 |
> |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
663 |
> |
!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
664 |
> |
!!$! + alphaPi*constEXP*rcuti)) ) |
665 |
> |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
666 |
> |
!!$ + alphaPi*varEXP*riji) |
667 |
> |
!!$ |
668 |
> |
!!$ dudx = dudx + dudr * xhat |
669 |
> |
!!$ dudy = dudy + dudr * yhat |
670 |
> |
!!$ dudz = dudz + dudr * zhat |
671 |
|
|
672 |
< |
ri2 = ri * ri |
673 |
< |
ri3 = ri2 * ri |
674 |
< |
sc2 = scale * scale |
672 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
673 |
> |
vterm = pre11 * q_i * q_j * (riji + rij*rcuti2 - 2.0d0*rcuti) |
674 |
> |
vpair = vpair + vterm |
675 |
> |
epot = epot + sw*vterm |
676 |
|
|
677 |
< |
pref = pre12 * q_i * mu_j |
678 |
< |
vterm = - pref * ct_j * ri2 * scale |
679 |
< |
vpair = vpair + vterm |
680 |
< |
epot = epot + sw * vterm |
677 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2) |
678 |
> |
|
679 |
> |
dudx = dudx + dudr * xhat |
680 |
> |
dudy = dudy + dudr * yhat |
681 |
> |
dudz = dudz + dudr * zhat |
682 |
|
|
683 |
< |
!! this has a + sign in the () because the rij vector is |
684 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
685 |
< |
!! as the point dipole, which is atom j in this case. |
683 |
> |
!!$ elseif (summationMethod .eq. DAMPED_SHIFTED_FORCE) then |
684 |
> |
!!$ varERFC = derfc(dampingAlpha*rij) |
685 |
> |
!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
686 |
> |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
687 |
> |
!!$ vpair = vpair + vterm |
688 |
> |
!!$ epot = epot + sw*vterm |
689 |
> |
!!$ |
690 |
> |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
691 |
> |
!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
692 |
> |
!!$! + alphaPi*constEXP*rcuti)) ) |
693 |
> |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
694 |
> |
!!$ + alphaPi*varEXP*riji) |
695 |
> |
!!$ |
696 |
> |
!!$ dudx = dudx + dudr * xhat |
697 |
> |
!!$ dudy = dudy + dudr * yhat |
698 |
> |
!!$ dudz = dudz + dudr * zhat |
699 |
|
|
700 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
701 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
702 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
700 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
701 |
> |
preVal = pre11 * q_i * q_j |
702 |
> |
rfVal = preRF*rij*rij |
703 |
> |
vterm = preVal * ( riji + rfVal ) |
704 |
> |
|
705 |
> |
vpair = vpair + vterm |
706 |
> |
epot = epot + sw*vterm |
707 |
> |
|
708 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
709 |
> |
|
710 |
> |
dudx = dudx + dudr * xhat |
711 |
> |
dudy = dudy + dudr * yhat |
712 |
> |
dudz = dudz + dudr * zhat |
713 |
|
|
714 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
715 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
716 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
717 |
< |
|
714 |
> |
else |
715 |
> |
vterm = pre11 * q_i * q_j * riji |
716 |
> |
vpair = vpair + vterm |
717 |
> |
epot = epot + sw*vterm |
718 |
> |
|
719 |
> |
dudr = - sw * vterm * riji |
720 |
> |
|
721 |
> |
dudx = dudx + dudr * xhat |
722 |
> |
dudy = dudy + dudr * yhat |
723 |
> |
dudz = dudz + dudr * zhat |
724 |
> |
|
725 |
> |
endif |
726 |
> |
|
727 |
|
endif |
728 |
|
|
729 |
+ |
if (j_is_Dipole) then |
730 |
+ |
|
731 |
+ |
pref = pre12 * q_i * mu_j |
732 |
+ |
|
733 |
+ |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
734 |
+ |
!!$ ri2 = riji * riji |
735 |
+ |
!!$ ri3 = ri2 * riji |
736 |
+ |
!!$ |
737 |
+ |
!!$ pref = pre12 * q_i * mu_j |
738 |
+ |
!!$ vterm = - pref * ct_j * (ri2 - rcuti2) |
739 |
+ |
!!$ vpair = vpair + vterm |
740 |
+ |
!!$ epot = epot + sw*vterm |
741 |
+ |
!!$ |
742 |
+ |
!!$ !! this has a + sign in the () because the rij vector is |
743 |
+ |
!!$ !! r_j - r_i and the charge-dipole potential takes the origin |
744 |
+ |
!!$ !! as the point dipole, which is atom j in this case. |
745 |
+ |
!!$ |
746 |
+ |
!!$ dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
747 |
+ |
!!$ - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
748 |
+ |
!!$ dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
749 |
+ |
!!$ - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
750 |
+ |
!!$ dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
751 |
+ |
!!$ - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
752 |
+ |
!!$ |
753 |
+ |
!!$ duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
754 |
+ |
!!$ duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
755 |
+ |
!!$ duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
756 |
+ |
!!$ |
757 |
+ |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
758 |
+ |
|
759 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
760 |
+ |
ri2 = riji * riji |
761 |
+ |
ri3 = ri2 * riji |
762 |
+ |
|
763 |
+ |
pref = pre12 * q_i * mu_j |
764 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
765 |
+ |
vpair = vpair + vterm |
766 |
+ |
epot = epot + sw*vterm |
767 |
+ |
|
768 |
+ |
!! this has a + sign in the () because the rij vector is |
769 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
770 |
+ |
!! as the point dipole, which is atom j in this case. |
771 |
+ |
|
772 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
773 |
+ |
preRF2*uz_j(1) ) |
774 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
775 |
+ |
preRF2*uz_j(2) ) |
776 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
777 |
+ |
preRF2*uz_j(3) ) |
778 |
+ |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
779 |
+ |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
780 |
+ |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
781 |
+ |
|
782 |
+ |
else |
783 |
+ |
if (j_is_SplitDipole) then |
784 |
+ |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
785 |
+ |
ri = 1.0_dp / BigR |
786 |
+ |
scale = rij * ri |
787 |
+ |
else |
788 |
+ |
ri = riji |
789 |
+ |
scale = 1.0_dp |
790 |
+ |
endif |
791 |
+ |
|
792 |
+ |
ri2 = ri * ri |
793 |
+ |
ri3 = ri2 * ri |
794 |
+ |
sc2 = scale * scale |
795 |
+ |
|
796 |
+ |
pref = pre12 * q_i * mu_j |
797 |
+ |
vterm = - pref * ct_j * ri2 * scale |
798 |
+ |
vpair = vpair + vterm |
799 |
+ |
epot = epot + sw*vterm |
800 |
+ |
|
801 |
+ |
!! this has a + sign in the () because the rij vector is |
802 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
803 |
+ |
!! as the point dipole, which is atom j in this case. |
804 |
+ |
|
805 |
+ |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
806 |
+ |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
807 |
+ |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
808 |
+ |
|
809 |
+ |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
810 |
+ |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
811 |
+ |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
812 |
+ |
|
813 |
+ |
endif |
814 |
+ |
endif |
815 |
+ |
|
816 |
|
if (j_is_Quadrupole) then |
817 |
|
ri2 = riji * riji |
818 |
|
ri3 = ri2 * riji |
821 |
|
cy2 = cy_j * cy_j |
822 |
|
cz2 = cz_j * cz_j |
823 |
|
|
824 |
< |
|
825 |
< |
pref = pre14 * q_i / 3.0_dp |
826 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
827 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
828 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
829 |
< |
vpair = vpair + vterm |
830 |
< |
epot = epot + sw * vterm |
831 |
< |
|
832 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
833 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
834 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
835 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
836 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
837 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
838 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
839 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
840 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
841 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
842 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
843 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
824 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
825 |
> |
!!$ pref = pre14 * q_i / 3.0_dp |
826 |
> |
!!$ vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
827 |
> |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
828 |
> |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
829 |
> |
!!$ vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
830 |
> |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
831 |
> |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
832 |
> |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
833 |
> |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
834 |
> |
!!$ |
835 |
> |
!!$ dudx = dudx - (5.0_dp * & |
836 |
> |
!!$ (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
837 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
838 |
> |
!!$ qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
839 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
840 |
> |
!!$ qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
841 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
842 |
> |
!!$ qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
843 |
> |
!!$ dudy = dudy - (5.0_dp * & |
844 |
> |
!!$ (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
845 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
846 |
> |
!!$ qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
847 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
848 |
> |
!!$ qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
849 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
850 |
> |
!!$ qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
851 |
> |
!!$ dudz = dudz - (5.0_dp * & |
852 |
> |
!!$ (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
853 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
854 |
> |
!!$ qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
855 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
856 |
> |
!!$ qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
857 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
858 |
> |
!!$ qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
859 |
> |
!!$ |
860 |
> |
!!$ dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
861 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
862 |
> |
!!$ dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
863 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
864 |
> |
!!$ dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
865 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
866 |
> |
!!$ |
867 |
> |
!!$ duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
868 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
869 |
> |
!!$ duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
870 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
871 |
> |
!!$ duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
872 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
873 |
> |
!!$ |
874 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
875 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
876 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
877 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
878 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
879 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
880 |
> |
!!$ |
881 |
> |
!!$ else |
882 |
> |
pref = pre14 * q_i / 3.0_dp |
883 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
884 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
885 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
886 |
> |
vpair = vpair + vterm |
887 |
> |
epot = epot + sw*vterm |
888 |
> |
|
889 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
890 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
891 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
892 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
893 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
894 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
895 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
896 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
897 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
898 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
899 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
900 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
901 |
> |
|
902 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
903 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
904 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
905 |
> |
|
906 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
907 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
908 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
909 |
> |
|
910 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
911 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
912 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
913 |
|
|
914 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
577 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
578 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
579 |
< |
|
580 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
581 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
582 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
583 |
< |
|
584 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
585 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
586 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
914 |
> |
!!$ endif |
915 |
|
endif |
588 |
– |
|
916 |
|
endif |
917 |
< |
|
917 |
> |
|
918 |
|
if (i_is_Dipole) then |
592 |
– |
|
593 |
– |
if (j_is_Charge) then |
919 |
|
|
920 |
< |
if (i_is_SplitDipole) then |
921 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
597 |
< |
ri = 1.0_dp / BigR |
598 |
< |
scale = rij * ri |
599 |
< |
else |
600 |
< |
ri = riji |
601 |
< |
scale = 1.0_dp |
602 |
< |
endif |
603 |
< |
|
604 |
< |
ri2 = ri * ri |
605 |
< |
ri3 = ri2 * ri |
606 |
< |
sc2 = scale * scale |
607 |
< |
|
920 |
> |
if (j_is_Charge) then |
921 |
> |
|
922 |
|
pref = pre12 * q_j * mu_i |
923 |
< |
vterm = pref * ct_i * ri2 * scale |
924 |
< |
vpair = vpair + vterm |
925 |
< |
epot = epot + sw * vterm |
923 |
> |
|
924 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
925 |
> |
!!$ ri2 = riji * riji |
926 |
> |
!!$ ri3 = ri2 * riji |
927 |
> |
!!$ |
928 |
> |
!!$ pref = pre12 * q_j * mu_i |
929 |
> |
!!$ vterm = pref * ct_i * (ri2 - rcuti2) |
930 |
> |
!!$ vpair = vpair + vterm |
931 |
> |
!!$ epot = epot + sw*vterm |
932 |
> |
!!$ |
933 |
> |
!!$ dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
934 |
> |
!!$ - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
935 |
> |
!!$ dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
936 |
> |
!!$ - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
937 |
> |
!!$ dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
938 |
> |
!!$ - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
939 |
> |
!!$ |
940 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
941 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
942 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
943 |
> |
!!$ |
944 |
> |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
945 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
946 |
> |
ri2 = riji * riji |
947 |
> |
ri3 = ri2 * riji |
948 |
|
|
949 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
950 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
951 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
952 |
< |
|
953 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
954 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
955 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
956 |
< |
endif |
957 |
< |
|
958 |
< |
if (j_is_Dipole) then |
949 |
> |
pref = pre12 * q_j * mu_i |
950 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
951 |
> |
vpair = vpair + vterm |
952 |
> |
epot = epot + sw*vterm |
953 |
> |
|
954 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
955 |
> |
preRF2*uz_i(1) ) |
956 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
957 |
> |
preRF2*uz_i(2) ) |
958 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
959 |
> |
preRF2*uz_i(3) ) |
960 |
> |
|
961 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
962 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
963 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
964 |
|
|
624 |
– |
if (i_is_SplitDipole) then |
625 |
– |
if (j_is_SplitDipole) then |
626 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
627 |
– |
else |
628 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
629 |
– |
endif |
630 |
– |
ri = 1.0_dp / BigR |
631 |
– |
scale = rij * ri |
965 |
|
else |
966 |
< |
if (j_is_SplitDipole) then |
967 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
966 |
> |
if (i_is_SplitDipole) then |
967 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
968 |
|
ri = 1.0_dp / BigR |
969 |
< |
scale = rij * ri |
970 |
< |
else |
969 |
> |
scale = rij * ri |
970 |
> |
else |
971 |
|
ri = riji |
972 |
|
scale = 1.0_dp |
973 |
|
endif |
974 |
+ |
|
975 |
+ |
ri2 = ri * ri |
976 |
+ |
ri3 = ri2 * ri |
977 |
+ |
sc2 = scale * scale |
978 |
+ |
|
979 |
+ |
pref = pre12 * q_j * mu_i |
980 |
+ |
vterm = pref * ct_i * ri2 * scale |
981 |
+ |
vpair = vpair + vterm |
982 |
+ |
epot = epot + sw*vterm |
983 |
+ |
|
984 |
+ |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
985 |
+ |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
986 |
+ |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
987 |
+ |
|
988 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
989 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
990 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
991 |
|
endif |
992 |
+ |
endif |
993 |
+ |
|
994 |
+ |
if (j_is_Dipole) then |
995 |
|
|
996 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
996 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
997 |
> |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
998 |
> |
!!$ |
999 |
> |
!!$ ri2 = riji * riji |
1000 |
> |
!!$ ri3 = ri2 * riji |
1001 |
> |
!!$ ri4 = ri2 * ri2 |
1002 |
> |
!!$ |
1003 |
> |
!!$ pref = pre22 * mu_i * mu_j |
1004 |
> |
!!$ vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
1005 |
> |
!!$ vpair = vpair + vterm |
1006 |
> |
!!$ epot = epot + sw*vterm |
1007 |
> |
!!$ |
1008 |
> |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1009 |
> |
!!$ |
1010 |
> |
!!$ dudx = dudx + sw*pref*3.0d0*( & |
1011 |
> |
!!$ ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
1012 |
> |
!!$ - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) ) |
1013 |
> |
!!$ dudy = dudy + sw*pref*3.0d0*( & |
1014 |
> |
!!$ ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
1015 |
> |
!!$ - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) ) |
1016 |
> |
!!$ dudz = dudz + sw*pref*3.0d0*( & |
1017 |
> |
!!$ ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
1018 |
> |
!!$ - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) ) |
1019 |
> |
!!$ |
1020 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1021 |
> |
!!$ - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat)) |
1022 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1023 |
> |
!!$ - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat)) |
1024 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1025 |
> |
!!$ - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat)) |
1026 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1027 |
> |
!!$ - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat)) |
1028 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1029 |
> |
!!$ - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat)) |
1030 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1031 |
> |
!!$ - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat)) |
1032 |
> |
!!$ |
1033 |
> |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1034 |
> |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1035 |
> |
!!$ |
1036 |
> |
!!$ ri2 = riji * riji |
1037 |
> |
!!$ ri3 = ri2 * riji |
1038 |
> |
!!$ ri4 = ri2 * ri2 |
1039 |
> |
!!$ sc2 = scale * scale |
1040 |
> |
!!$ |
1041 |
> |
!!$ pref = pre22 * mu_i * mu_j |
1042 |
> |
!!$ vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j) |
1043 |
> |
!!$ vpair = vpair + vterm |
1044 |
> |
!!$ epot = epot + sw*vterm |
1045 |
> |
!!$ |
1046 |
> |
!!$ a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1047 |
> |
!!$ |
1048 |
> |
!!$ dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1049 |
> |
!!$ dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1050 |
> |
!!$ dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1051 |
> |
!!$ |
1052 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat) |
1053 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat) |
1054 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat) |
1055 |
> |
!!$ |
1056 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat) |
1057 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat) |
1058 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat) |
1059 |
> |
!!$ |
1060 |
> |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
1061 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
1062 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1063 |
|
|
1064 |
< |
ri2 = ri * ri |
1065 |
< |
ri3 = ri2 * ri |
1066 |
< |
ri4 = ri2 * ri2 |
648 |
< |
sc2 = scale * scale |
1064 |
> |
ri2 = riji * riji |
1065 |
> |
ri3 = ri2 * riji |
1066 |
> |
ri4 = ri2 * ri2 |
1067 |
|
|
1068 |
< |
pref = pre22 * mu_i * mu_j |
1069 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1070 |
< |
vpair = vpair + vterm |
1071 |
< |
epot = epot + sw * vterm |
1072 |
< |
|
1073 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1068 |
> |
pref = pre22 * mu_i * mu_j |
1069 |
> |
|
1070 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
1071 |
> |
preRF2*ct_ij ) |
1072 |
> |
vpair = vpair + vterm |
1073 |
> |
epot = epot + sw*vterm |
1074 |
> |
|
1075 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1076 |
> |
|
1077 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
1078 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1079 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
1080 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1081 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
1082 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1083 |
> |
|
1084 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1085 |
> |
- preRF2*uz_j(1)) |
1086 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1087 |
> |
- preRF2*uz_j(2)) |
1088 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1089 |
> |
- preRF2*uz_j(3)) |
1090 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1091 |
> |
- preRF2*uz_i(1)) |
1092 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1093 |
> |
- preRF2*uz_i(2)) |
1094 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1095 |
> |
- preRF2*uz_i(3)) |
1096 |
|
|
1097 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1098 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1099 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1100 |
< |
|
1101 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1102 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1103 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1104 |
< |
|
1105 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1106 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1107 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1097 |
> |
else |
1098 |
> |
if (i_is_SplitDipole) then |
1099 |
> |
if (j_is_SplitDipole) then |
1100 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
1101 |
> |
else |
1102 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
1103 |
> |
endif |
1104 |
> |
ri = 1.0_dp / BigR |
1105 |
> |
scale = rij * ri |
1106 |
> |
else |
1107 |
> |
if (j_is_SplitDipole) then |
1108 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
1109 |
> |
ri = 1.0_dp / BigR |
1110 |
> |
scale = rij * ri |
1111 |
> |
else |
1112 |
> |
ri = riji |
1113 |
> |
scale = 1.0_dp |
1114 |
> |
endif |
1115 |
> |
endif |
1116 |
> |
|
1117 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1118 |
> |
|
1119 |
> |
ri2 = ri * ri |
1120 |
> |
ri3 = ri2 * ri |
1121 |
> |
ri4 = ri2 * ri2 |
1122 |
> |
sc2 = scale * scale |
1123 |
> |
|
1124 |
> |
pref = pre22 * mu_i * mu_j |
1125 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1126 |
> |
vpair = vpair + vterm |
1127 |
> |
epot = epot + sw*vterm |
1128 |
> |
|
1129 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1130 |
> |
|
1131 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
1132 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1133 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
1134 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1135 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
1136 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1137 |
> |
|
1138 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
1139 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1140 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
1141 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1142 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
1143 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1144 |
> |
|
1145 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
1146 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1147 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
1148 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1149 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
1150 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1151 |
> |
endif |
1152 |
|
endif |
669 |
– |
|
1153 |
|
endif |
1154 |
|
|
1155 |
|
if (i_is_Quadrupole) then |
1156 |
|
if (j_is_Charge) then |
1157 |
< |
|
1157 |
> |
|
1158 |
|
ri2 = riji * riji |
1159 |
|
ri3 = ri2 * riji |
1160 |
|
ri4 = ri2 * ri2 |
1161 |
|
cx2 = cx_i * cx_i |
1162 |
|
cy2 = cy_i * cy_i |
1163 |
|
cz2 = cz_i * cz_i |
1164 |
< |
|
1165 |
< |
pref = pre14 * q_j / 3.0_dp |
1166 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1167 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1168 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1169 |
< |
vpair = vpair + vterm |
1170 |
< |
epot = epot + sw * vterm |
1171 |
< |
|
1172 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
1173 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1174 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1175 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1176 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
1177 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1178 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1179 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1180 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
1181 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1182 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1183 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1184 |
< |
|
1185 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
1186 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
1187 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
1188 |
< |
|
1189 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
1190 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
1191 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
1192 |
< |
|
1193 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
1194 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
1195 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
1164 |
> |
|
1165 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
1166 |
> |
!!$ pref = pre14 * q_j / 3.0_dp |
1167 |
> |
!!$ vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1168 |
> |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1169 |
> |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1170 |
> |
!!$ vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1171 |
> |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1172 |
> |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1173 |
> |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
1174 |
> |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
1175 |
> |
!!$ |
1176 |
> |
!!$ dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1177 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1178 |
> |
!!$ qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1179 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1180 |
> |
!!$ qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1181 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1182 |
> |
!!$ qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1183 |
> |
!!$ dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1184 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1185 |
> |
!!$ qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1186 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1187 |
> |
!!$ qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1188 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1189 |
> |
!!$ qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1190 |
> |
!!$ dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1191 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1192 |
> |
!!$ qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1193 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1194 |
> |
!!$ qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1195 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1196 |
> |
!!$ qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1197 |
> |
!!$ |
1198 |
> |
!!$ dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1199 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1200 |
> |
!!$ dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1201 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1202 |
> |
!!$ dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1203 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1204 |
> |
!!$ |
1205 |
> |
!!$ duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1206 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1207 |
> |
!!$ duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1208 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1209 |
> |
!!$ duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1210 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1211 |
> |
!!$ |
1212 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1213 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1214 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1215 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1216 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1217 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1218 |
> |
!!$ |
1219 |
> |
!!$ else |
1220 |
> |
pref = pre14 * q_j / 3.0_dp |
1221 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1222 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1223 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1224 |
> |
vpair = vpair + vterm |
1225 |
> |
epot = epot + sw*vterm |
1226 |
> |
|
1227 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1228 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1229 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1230 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1231 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1232 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1233 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1234 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1235 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1236 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1237 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1238 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1239 |
> |
|
1240 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1241 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1242 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1243 |
> |
|
1244 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1245 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1246 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1247 |
> |
|
1248 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1249 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1250 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1251 |
> |
!!$ endif |
1252 |
|
endif |
1253 |
|
endif |
1254 |
< |
|
1255 |
< |
|
1254 |
> |
|
1255 |
> |
|
1256 |
|
if (do_pot) then |
1257 |
|
#ifdef IS_MPI |
1258 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1259 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1258 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1259 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1260 |
|
#else |
1261 |
|
pot = pot + epot |
1262 |
|
#endif |
1263 |
|
endif |
1264 |
< |
|
1264 |
> |
|
1265 |
|
#ifdef IS_MPI |
1266 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
1267 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
1268 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
1269 |
< |
|
1269 |
> |
|
1270 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
1271 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
1272 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
1273 |
< |
|
1273 |
> |
|
1274 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1275 |
|
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1276 |
|
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1305 |
|
f(1,atom1) = f(1,atom1) + dudx |
1306 |
|
f(2,atom1) = f(2,atom1) + dudy |
1307 |
|
f(3,atom1) = f(3,atom1) + dudz |
1308 |
< |
|
1308 |
> |
|
1309 |
|
f(1,atom2) = f(1,atom2) - dudx |
1310 |
|
f(2,atom2) = f(2,atom2) - dudy |
1311 |
|
f(3,atom2) = f(3,atom2) - dudz |
1312 |
< |
|
1312 |
> |
|
1313 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1314 |
|
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1315 |
|
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1341 |
|
endif |
1342 |
|
|
1343 |
|
#endif |
1344 |
< |
|
1344 |
> |
|
1345 |
|
#ifdef IS_MPI |
1346 |
|
id1 = AtomRowToGlobal(atom1) |
1347 |
|
id2 = AtomColToGlobal(atom2) |
1351 |
|
#endif |
1352 |
|
|
1353 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1354 |
< |
|
1354 |
> |
|
1355 |
|
fpair(1) = fpair(1) + dudx |
1356 |
|
fpair(2) = fpair(2) + dudy |
1357 |
|
fpair(3) = fpair(3) + dudz |
1360 |
|
|
1361 |
|
return |
1362 |
|
end subroutine doElectrostaticPair |
824 |
– |
|
1363 |
|
|
1364 |
|
subroutine destroyElectrostaticTypes() |
827 |
– |
|
828 |
– |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1365 |
|
|
1366 |
+ |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1367 |
+ |
|
1368 |
|
end subroutine destroyElectrostaticTypes |
1369 |
|
|
1370 |
+ |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
1371 |
+ |
logical, intent(in) :: do_pot |
1372 |
+ |
integer, intent(in) :: atom1 |
1373 |
+ |
integer :: atid1 |
1374 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1375 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1376 |
+ |
real(kind=dp) :: mu1, c1 |
1377 |
+ |
real(kind=dp) :: preVal, epot, mypot |
1378 |
+ |
real(kind=dp) :: eix, eiy, eiz |
1379 |
+ |
|
1380 |
+ |
! this is a local only array, so we use the local atom type id's: |
1381 |
+ |
atid1 = atid(atom1) |
1382 |
+ |
|
1383 |
+ |
if (.not.summationMethodChecked) then |
1384 |
+ |
call checkSummationMethod() |
1385 |
+ |
endif |
1386 |
+ |
|
1387 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
1388 |
+ |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1389 |
+ |
mu1 = getDipoleMoment(atid1) |
1390 |
+ |
|
1391 |
+ |
preVal = pre22 * preRF2 * mu1*mu1 |
1392 |
+ |
mypot = mypot - 0.5d0*preVal |
1393 |
+ |
|
1394 |
+ |
! The self-correction term adds into the reaction field vector |
1395 |
+ |
|
1396 |
+ |
eix = preVal * eFrame(3,atom1) |
1397 |
+ |
eiy = preVal * eFrame(6,atom1) |
1398 |
+ |
eiz = preVal * eFrame(9,atom1) |
1399 |
+ |
|
1400 |
+ |
! once again, this is self-self, so only the local arrays are needed |
1401 |
+ |
! even for MPI jobs: |
1402 |
+ |
|
1403 |
+ |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1404 |
+ |
eFrame(9,atom1)*eiy |
1405 |
+ |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1406 |
+ |
eFrame(3,atom1)*eiz |
1407 |
+ |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1408 |
+ |
eFrame(6,atom1)*eix |
1409 |
+ |
|
1410 |
+ |
endif |
1411 |
+ |
|
1412 |
+ |
!!$ elseif (summationMethod .eq. UNDAMPED_WOLF) then |
1413 |
+ |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1414 |
+ |
!!$ c1 = getCharge(atid1) |
1415 |
+ |
!!$ |
1416 |
+ |
!!$ mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1417 |
+ |
!!$ endif |
1418 |
+ |
!!$ |
1419 |
+ |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1420 |
+ |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1421 |
+ |
!!$ c1 = getCharge(atid1) |
1422 |
+ |
!!$ |
1423 |
+ |
!!$ mypot = mypot - (constERFC * rcuti * 0.5_dp + & |
1424 |
+ |
!!$ dampingAlpha*invRootPi) * c1 * c1 |
1425 |
+ |
!!$ endif |
1426 |
+ |
endif |
1427 |
+ |
|
1428 |
+ |
return |
1429 |
+ |
end subroutine self_self |
1430 |
+ |
|
1431 |
+ |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
1432 |
+ |
f, t, do_pot) |
1433 |
+ |
logical, intent(in) :: do_pot |
1434 |
+ |
integer, intent(in) :: atom1 |
1435 |
+ |
integer, intent(in) :: atom2 |
1436 |
+ |
logical :: i_is_Charge, j_is_Charge |
1437 |
+ |
logical :: i_is_Dipole, j_is_Dipole |
1438 |
+ |
integer :: atid1 |
1439 |
+ |
integer :: atid2 |
1440 |
+ |
real(kind=dp), intent(in) :: rij |
1441 |
+ |
real(kind=dp), intent(in) :: sw |
1442 |
+ |
real(kind=dp), intent(in), dimension(3) :: d |
1443 |
+ |
real(kind=dp), intent(inout) :: vpair |
1444 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1445 |
+ |
real(kind=dp), dimension(3,nLocal) :: f |
1446 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1447 |
+ |
real (kind = dp), dimension(3) :: duduz_i |
1448 |
+ |
real (kind = dp), dimension(3) :: duduz_j |
1449 |
+ |
real (kind = dp), dimension(3) :: uz_i |
1450 |
+ |
real (kind = dp), dimension(3) :: uz_j |
1451 |
+ |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
1452 |
+ |
real(kind=dp) :: xhat, yhat, zhat |
1453 |
+ |
real(kind=dp) :: ct_i, ct_j |
1454 |
+ |
real(kind=dp) :: ri2, ri3, riji, vterm |
1455 |
+ |
real(kind=dp) :: pref, preVal, rfVal, myPot |
1456 |
+ |
real(kind=dp) :: dudx, dudy, dudz, dudr |
1457 |
+ |
|
1458 |
+ |
if (.not.summationMethodChecked) then |
1459 |
+ |
call checkSummationMethod() |
1460 |
+ |
endif |
1461 |
+ |
|
1462 |
+ |
dudx = 0.0d0 |
1463 |
+ |
dudy = 0.0d0 |
1464 |
+ |
dudz = 0.0d0 |
1465 |
+ |
|
1466 |
+ |
riji = 1.0d0/rij |
1467 |
+ |
|
1468 |
+ |
xhat = d(1) * riji |
1469 |
+ |
yhat = d(2) * riji |
1470 |
+ |
zhat = d(3) * riji |
1471 |
+ |
|
1472 |
+ |
! this is a local only array, so we use the local atom type id's: |
1473 |
+ |
atid1 = atid(atom1) |
1474 |
+ |
atid2 = atid(atom2) |
1475 |
+ |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
1476 |
+ |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
1477 |
+ |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
1478 |
+ |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
1479 |
+ |
|
1480 |
+ |
if (i_is_Charge.and.j_is_Charge) then |
1481 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1482 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1483 |
+ |
|
1484 |
+ |
preVal = pre11 * q_i * q_j |
1485 |
+ |
rfVal = preRF*rij*rij |
1486 |
+ |
vterm = preVal * rfVal |
1487 |
+ |
|
1488 |
+ |
myPot = myPot + sw*vterm |
1489 |
+ |
|
1490 |
+ |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1491 |
+ |
|
1492 |
+ |
dudx = dudx + dudr * xhat |
1493 |
+ |
dudy = dudy + dudr * yhat |
1494 |
+ |
dudz = dudz + dudr * zhat |
1495 |
+ |
|
1496 |
+ |
elseif (i_is_Charge.and.j_is_Dipole) then |
1497 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1498 |
+ |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
1499 |
+ |
uz_j(1) = eFrame(3,atom2) |
1500 |
+ |
uz_j(2) = eFrame(6,atom2) |
1501 |
+ |
uz_j(3) = eFrame(9,atom2) |
1502 |
+ |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
1503 |
+ |
|
1504 |
+ |
ri2 = riji * riji |
1505 |
+ |
ri3 = ri2 * riji |
1506 |
+ |
|
1507 |
+ |
pref = pre12 * q_i * mu_j |
1508 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1509 |
+ |
myPot = myPot + sw*vterm |
1510 |
+ |
|
1511 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1512 |
+ |
- preRF2*uz_j(1) ) |
1513 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1514 |
+ |
- preRF2*uz_j(2) ) |
1515 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1516 |
+ |
- preRF2*uz_j(3) ) |
1517 |
+ |
|
1518 |
+ |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1519 |
+ |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
1520 |
+ |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
1521 |
+ |
|
1522 |
+ |
elseif (i_is_Dipole.and.j_is_Charge) then |
1523 |
+ |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
1524 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1525 |
+ |
uz_i(1) = eFrame(3,atom1) |
1526 |
+ |
uz_i(2) = eFrame(6,atom1) |
1527 |
+ |
uz_i(3) = eFrame(9,atom1) |
1528 |
+ |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
1529 |
+ |
|
1530 |
+ |
ri2 = riji * riji |
1531 |
+ |
ri3 = ri2 * riji |
1532 |
+ |
|
1533 |
+ |
pref = pre12 * q_j * mu_i |
1534 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1535 |
+ |
myPot = myPot + sw*vterm |
1536 |
+ |
|
1537 |
+ |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1538 |
+ |
- preRF2*uz_i(1) ) |
1539 |
+ |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1540 |
+ |
- preRF2*uz_i(2) ) |
1541 |
+ |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1542 |
+ |
- preRF2*uz_i(3) ) |
1543 |
+ |
|
1544 |
+ |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
1545 |
+ |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
1546 |
+ |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
1547 |
+ |
|
1548 |
+ |
endif |
1549 |
+ |
|
1550 |
+ |
|
1551 |
+ |
! accumulate the forces and torques resulting from the self term |
1552 |
+ |
f(1,atom1) = f(1,atom1) + dudx |
1553 |
+ |
f(2,atom1) = f(2,atom1) + dudy |
1554 |
+ |
f(3,atom1) = f(3,atom1) + dudz |
1555 |
+ |
|
1556 |
+ |
f(1,atom2) = f(1,atom2) - dudx |
1557 |
+ |
f(2,atom2) = f(2,atom2) - dudy |
1558 |
+ |
f(3,atom2) = f(3,atom2) - dudz |
1559 |
+ |
|
1560 |
+ |
if (i_is_Dipole) then |
1561 |
+ |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1562 |
+ |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1563 |
+ |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1564 |
+ |
elseif (j_is_Dipole) then |
1565 |
+ |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1566 |
+ |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1567 |
+ |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1568 |
+ |
endif |
1569 |
+ |
|
1570 |
+ |
return |
1571 |
+ |
end subroutine rf_self_excludes |
1572 |
+ |
|
1573 |
|
end module electrostatic_module |