40 |
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!! |
41 |
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|
42 |
|
module electrostatic_module |
43 |
< |
|
43 |
> |
|
44 |
|
use force_globals |
45 |
|
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 |
+ |
|
62 |
+ |
|
63 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
64 |
|
!! all were computed assuming distances are measured in angstroms |
65 |
|
!! 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 |
|
real(kind=dp), parameter :: pre14 = 69.13373_dp |
76 |
|
|
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 |
+ |
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
82 |
+ |
logical, save :: haveDefaultCutoff = .false. |
83 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
84 |
+ |
logical, save :: haveDampingAlpha = .false. |
85 |
+ |
real(kind=DP), save :: dielectric = 1.0_DP |
86 |
+ |
logical, save :: haveDielectric = .false. |
87 |
+ |
real(kind=DP), save :: constERFC = 0.0_DP |
88 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
89 |
+ |
logical, save :: haveDWAconstants = .false. |
90 |
+ |
real(kind=dp), save :: rcuti = 0.0_DP |
91 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_DP |
92 |
+ |
real(kind=dp), save :: rcuti3 = 0.0_DP |
93 |
+ |
real(kind=dp), save :: rcuti4 = 0.0_DP |
94 |
+ |
real(kind=dp), save :: alphaPi = 0.0_DP |
95 |
+ |
real(kind=dp), save :: invRootPi = 0.0_DP |
96 |
+ |
real(kind=dp), save :: rrf = 1.0_DP |
97 |
+ |
real(kind=dp), save :: rt = 1.0_DP |
98 |
+ |
real(kind=dp), save :: rrfsq = 1.0_DP |
99 |
+ |
real(kind=dp), save :: preRF = 0.0_DP |
100 |
+ |
real(kind=dp), save :: preRF2 = 0.0_DP |
101 |
+ |
logical, save :: preRFCalculated = .false. |
102 |
+ |
|
103 |
+ |
#ifdef __IFC |
104 |
+ |
! error function for ifc version > 7. |
105 |
+ |
double precision, external :: derfc |
106 |
+ |
#endif |
107 |
+ |
|
108 |
+ |
public :: setElectrostaticSummationMethod |
109 |
+ |
public :: setElectrostaticCutoffRadius |
110 |
+ |
public :: setDampedWolfAlpha |
111 |
+ |
public :: setReactionFieldDielectric |
112 |
+ |
public :: setReactionFieldPrefactor |
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 |
121 |
< |
public :: pre22 |
121 |
> |
public :: destroyElectrostaticTypes |
122 |
> |
public :: rf_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 setElectrostaticCutoffRadius(thisRcut, thisRsw) |
154 |
+ |
real(kind=dp), intent(in) :: thisRcut |
155 |
+ |
real(kind=dp), intent(in) :: thisRsw |
156 |
+ |
defaultCutoff = thisRcut |
157 |
+ |
rrf = defaultCutoff |
158 |
+ |
rt = thisRsw |
159 |
+ |
haveDefaultCutoff = .true. |
160 |
+ |
end subroutine setElectrostaticCutoffRadius |
161 |
+ |
|
162 |
+ |
subroutine setDampedWolfAlpha(thisAlpha) |
163 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
164 |
+ |
dampingAlpha = thisAlpha |
165 |
+ |
haveDampingAlpha = .true. |
166 |
+ |
end subroutine setDampedWolfAlpha |
167 |
+ |
|
168 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
169 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
170 |
+ |
dielectric = thisDielectric |
171 |
+ |
haveDielectric = .true. |
172 |
+ |
end subroutine setReactionFieldDielectric |
173 |
+ |
|
174 |
+ |
subroutine setReactionFieldPrefactor |
175 |
+ |
if (haveDefaultCutoff .and. haveDielectric) then |
176 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
177 |
+ |
preRF = (dielectric-1.0d0) / & |
178 |
+ |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
179 |
+ |
preRF2 = 2.0d0*preRF |
180 |
+ |
preRFCalculated = .true. |
181 |
+ |
else if (.not.haveDefaultCutoff) then |
182 |
+ |
call handleError("setReactionFieldPrefactor", "Default cutoff not set") |
183 |
+ |
else |
184 |
+ |
call handleError("setReactionFieldPrefactor", "Dielectric not set") |
185 |
+ |
endif |
186 |
+ |
end subroutine setReactionFieldPrefactor |
187 |
+ |
|
188 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
189 |
< |
is_SplitDipole, is_Quadrupole, status) |
190 |
< |
|
189 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
190 |
> |
|
191 |
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integer, intent(in) :: c_ident |
192 |
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logical, intent(in) :: is_Charge |
193 |
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logical, intent(in) :: is_Dipole |
194 |
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logical, intent(in) :: is_SplitDipole |
195 |
|
logical, intent(in) :: is_Quadrupole |
196 |
+ |
logical, intent(in) :: is_Tap |
197 |
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integer, intent(out) :: status |
198 |
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integer :: nAtypes, myATID, i, j |
199 |
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|
200 |
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status = 0 |
201 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
202 |
< |
|
202 |
> |
|
203 |
|
!! Be simple-minded and assume that we need an ElectrostaticMap that |
204 |
|
!! is the same size as the total number of atom types |
205 |
|
|
206 |
|
if (.not.allocated(ElectrostaticMap)) then |
207 |
< |
|
207 |
> |
|
208 |
|
nAtypes = getSize(atypes) |
209 |
< |
|
209 |
> |
|
210 |
|
if (nAtypes == 0) then |
211 |
|
status = -1 |
212 |
|
return |
213 |
|
end if |
214 |
< |
|
214 |
> |
|
215 |
|
if (.not. allocated(ElectrostaticMap)) then |
216 |
|
allocate(ElectrostaticMap(nAtypes)) |
217 |
|
endif |
218 |
< |
|
218 |
> |
|
219 |
|
end if |
220 |
|
|
221 |
|
if (myATID .gt. size(ElectrostaticMap)) then |
222 |
|
status = -1 |
223 |
|
return |
224 |
|
endif |
225 |
< |
|
225 |
> |
|
226 |
|
! set the values for ElectrostaticMap for this atom type: |
227 |
|
|
228 |
|
ElectrostaticMap(myATID)%c_ident = c_ident |
230 |
|
ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
231 |
|
ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
232 |
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
233 |
< |
|
233 |
> |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
234 |
> |
|
235 |
|
end subroutine newElectrostaticType |
236 |
|
|
237 |
|
subroutine setCharge(c_ident, charge, status) |
259 |
|
call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
260 |
|
status = -1 |
261 |
|
return |
262 |
< |
endif |
262 |
> |
endif |
263 |
|
|
264 |
|
ElectrostaticMap(myATID)%charge = charge |
265 |
|
end subroutine setCharge |
350 |
|
status = -1 |
351 |
|
return |
352 |
|
endif |
353 |
< |
|
353 |
> |
|
354 |
|
do i = 1, 3 |
355 |
< |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
356 |
< |
quadrupole_moments(i) |
357 |
< |
enddo |
355 |
> |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
356 |
> |
quadrupole_moments(i) |
357 |
> |
enddo |
358 |
|
|
359 |
|
end subroutine setQuadrupoleMoments |
360 |
|
|
361 |
< |
|
361 |
> |
|
362 |
|
function getCharge(atid) result (c) |
363 |
|
integer, intent(in) :: atid |
364 |
|
integer :: localError |
365 |
|
real(kind=dp) :: c |
366 |
< |
|
366 |
> |
|
367 |
|
if (.not.allocated(ElectrostaticMap)) then |
368 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
369 |
|
return |
370 |
|
end if |
371 |
< |
|
371 |
> |
|
372 |
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
373 |
|
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
374 |
|
return |
375 |
|
endif |
376 |
< |
|
376 |
> |
|
377 |
|
c = ElectrostaticMap(atid)%charge |
378 |
|
end function getCharge |
379 |
|
|
381 |
|
integer, intent(in) :: atid |
382 |
|
integer :: localError |
383 |
|
real(kind=dp) :: dm |
384 |
< |
|
384 |
> |
|
385 |
|
if (.not.allocated(ElectrostaticMap)) then |
386 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
387 |
|
return |
388 |
|
end if |
389 |
< |
|
389 |
> |
|
390 |
|
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
391 |
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
392 |
|
return |
393 |
|
endif |
394 |
< |
|
394 |
> |
|
395 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
396 |
|
end function getDipoleMoment |
397 |
|
|
398 |
+ |
subroutine checkSummationMethod() |
399 |
+ |
|
400 |
+ |
if (.not.haveDefaultCutoff) then |
401 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
402 |
+ |
endif |
403 |
+ |
|
404 |
+ |
rcuti = 1.0d0 / defaultCutoff |
405 |
+ |
rcuti2 = rcuti*rcuti |
406 |
+ |
rcuti3 = rcuti2*rcuti |
407 |
+ |
rcuti4 = rcuti2*rcuti2 |
408 |
+ |
|
409 |
+ |
if (summationMethod .eq. DAMPED_WOLF) then |
410 |
+ |
if (.not.haveDWAconstants) then |
411 |
+ |
|
412 |
+ |
if (.not.haveDampingAlpha) then |
413 |
+ |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
414 |
+ |
endif |
415 |
+ |
|
416 |
+ |
if (.not.haveDefaultCutoff) then |
417 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
418 |
+ |
endif |
419 |
+ |
|
420 |
+ |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
421 |
+ |
constERFC = derfc(dampingAlpha*defaultCutoff) |
422 |
+ |
invRootPi = 0.56418958354775628695d0 |
423 |
+ |
alphaPi = 2*dampingAlpha*invRootPi |
424 |
+ |
|
425 |
+ |
haveDWAconstants = .true. |
426 |
+ |
endif |
427 |
+ |
endif |
428 |
+ |
|
429 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
430 |
+ |
if (.not.haveDielectric) then |
431 |
+ |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
432 |
+ |
endif |
433 |
+ |
endif |
434 |
+ |
|
435 |
+ |
summationMethodChecked = .true. |
436 |
+ |
end subroutine checkSummationMethod |
437 |
+ |
|
438 |
+ |
|
439 |
+ |
|
440 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
441 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot) |
442 |
< |
|
443 |
< |
logical, intent(in) :: do_pot |
444 |
< |
|
441 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot, indirect_only) |
442 |
> |
|
443 |
> |
logical, intent(in) :: do_pot, indirect_only |
444 |
> |
|
445 |
|
integer, intent(in) :: atom1, atom2 |
446 |
|
integer :: localError |
447 |
|
|
454 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
455 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
456 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
457 |
< |
|
457 |
> |
|
458 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
459 |
|
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
460 |
|
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
462 |
|
|
463 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
464 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
465 |
+ |
logical :: i_is_Tap, j_is_Tap |
466 |
|
integer :: me1, me2, id1, id2 |
467 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
468 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
472 |
|
real (kind=dp) :: cx2, cy2, cz2 |
473 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
474 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
475 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
475 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
476 |
|
real (kind=dp) :: xhat, yhat, zhat |
477 |
|
real (kind=dp) :: dudx, dudy, dudz |
342 |
– |
real (kind=dp) :: drdxj, drdyj, drdzj |
478 |
|
real (kind=dp) :: scale, sc2, bigR |
479 |
+ |
real (kind=dp) :: varERFC, varEXP |
480 |
+ |
real (kind=dp) :: limScale |
481 |
+ |
real (kind=dp) :: preVal, rfVal |
482 |
|
|
483 |
|
if (.not.allocated(ElectrostaticMap)) then |
484 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
485 |
|
return |
486 |
|
end if |
487 |
|
|
488 |
+ |
if (.not.summationMethodChecked) then |
489 |
+ |
call checkSummationMethod() |
490 |
+ |
endif |
491 |
+ |
|
492 |
+ |
if (.not.preRFCalculated) then |
493 |
+ |
call setReactionFieldPrefactor() |
494 |
+ |
endif |
495 |
+ |
|
496 |
|
#ifdef IS_MPI |
497 |
|
me1 = atid_Row(atom1) |
498 |
|
me2 = atid_Col(atom2) |
504 |
|
!! some variables we'll need independent of electrostatic type: |
505 |
|
|
506 |
|
riji = 1.0d0 / rij |
507 |
< |
|
507 |
> |
|
508 |
|
xhat = d(1) * riji |
509 |
|
yhat = d(2) * riji |
510 |
|
zhat = d(3) * riji |
511 |
|
|
366 |
– |
drdxj = xhat |
367 |
– |
drdyj = yhat |
368 |
– |
drdzj = zhat |
369 |
– |
|
512 |
|
!! logicals |
371 |
– |
|
513 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
514 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
515 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
516 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
517 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
518 |
|
|
519 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
520 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
521 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
522 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
523 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
524 |
|
|
525 |
|
if (i_is_Charge) then |
526 |
|
q_i = ElectrostaticMap(me1)%charge |
527 |
|
endif |
528 |
< |
|
528 |
> |
|
529 |
|
if (i_is_Dipole) then |
530 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
531 |
|
#ifdef IS_MPI |
542 |
|
if (i_is_SplitDipole) then |
543 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
544 |
|
endif |
545 |
< |
|
545 |
> |
|
546 |
|
endif |
547 |
|
|
548 |
|
if (i_is_Quadrupole) then |
575 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
576 |
|
endif |
577 |
|
|
435 |
– |
|
578 |
|
if (j_is_Charge) then |
579 |
|
q_j = ElectrostaticMap(me2)%charge |
580 |
|
endif |
581 |
< |
|
581 |
> |
|
582 |
|
if (j_is_Dipole) then |
583 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
584 |
|
#ifdef IS_MPI |
590 |
|
uz_j(2) = eFrame(6,atom2) |
591 |
|
uz_j(3) = eFrame(9,atom2) |
592 |
|
#endif |
593 |
< |
ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj |
593 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
594 |
|
|
595 |
|
if (j_is_SplitDipole) then |
596 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
626 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
627 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
628 |
|
endif |
629 |
< |
|
629 |
> |
|
630 |
|
epot = 0.0_dp |
631 |
|
dudx = 0.0_dp |
632 |
|
dudy = 0.0_dp |
643 |
|
if (i_is_Charge) then |
644 |
|
|
645 |
|
if (j_is_Charge) then |
504 |
– |
|
505 |
– |
vterm = pre11 * q_i * q_j * riji |
506 |
– |
vpair = vpair + vterm |
507 |
– |
epot = epot + sw*vterm |
646 |
|
|
647 |
< |
dudr = - sw * vterm * riji |
647 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
648 |
> |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
649 |
> |
vpair = vpair + vterm |
650 |
> |
epot = epot + sw*vterm |
651 |
> |
|
652 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
653 |
> |
|
654 |
> |
dudx = dudx + dudr * d(1) |
655 |
> |
dudy = dudy + dudr * d(2) |
656 |
> |
dudz = dudz + dudr * d(3) |
657 |
|
|
658 |
< |
dudx = dudx + dudr * drdxj |
659 |
< |
dudy = dudy + dudr * drdyj |
660 |
< |
dudz = dudz + dudr * drdzj |
661 |
< |
|
662 |
< |
endif |
658 |
> |
elseif (summationMethod .eq. DAMPED_WOLF) then |
659 |
> |
varERFC = derfc(dampingAlpha*rij) |
660 |
> |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
661 |
> |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
662 |
> |
vpair = vpair + vterm |
663 |
> |
epot = epot + sw*vterm |
664 |
> |
|
665 |
> |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
666 |
> |
+ alphaPi*varEXP) & |
667 |
> |
- (constERFC*rcuti2 & |
668 |
> |
+ alphaPi*constEXP)) ) |
669 |
> |
|
670 |
> |
dudx = dudx + dudr * d(1) |
671 |
> |
dudy = dudy + dudr * d(2) |
672 |
> |
dudz = dudz + dudr * d(3) |
673 |
|
|
674 |
< |
if (j_is_Dipole) then |
674 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
675 |
> |
preVal = pre11 * q_i * q_j |
676 |
> |
rfVal = preRF*rij*rij |
677 |
> |
vterm = preVal * ( riji + rfVal ) |
678 |
> |
|
679 |
> |
vpair = vpair + vterm |
680 |
> |
epot = epot + sw*vterm |
681 |
> |
|
682 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
683 |
> |
|
684 |
> |
dudx = dudx + dudr * xhat |
685 |
> |
dudy = dudy + dudr * yhat |
686 |
> |
dudz = dudz + dudr * zhat |
687 |
|
|
519 |
– |
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 |
688 |
|
else |
689 |
< |
ri = riji |
690 |
< |
scale = 1.0_dp |
689 |
> |
vterm = pre11 * q_i * q_j * riji |
690 |
> |
vpair = vpair + vterm |
691 |
> |
epot = epot + sw*vterm |
692 |
> |
|
693 |
> |
dudr = - sw * vterm * riji |
694 |
> |
|
695 |
> |
dudx = dudx + dudr * xhat |
696 |
> |
dudy = dudy + dudr * yhat |
697 |
> |
dudz = dudz + dudr * zhat |
698 |
> |
|
699 |
|
endif |
700 |
|
|
701 |
< |
ri2 = ri * ri |
702 |
< |
ri3 = ri2 * ri |
703 |
< |
sc2 = scale * scale |
704 |
< |
|
701 |
> |
endif |
702 |
> |
|
703 |
> |
if (j_is_Dipole) then |
704 |
> |
|
705 |
|
pref = pre12 * q_i * mu_j |
533 |
– |
vterm = - pref * ct_j * ri2 * scale |
534 |
– |
vpair = vpair + vterm |
535 |
– |
epot = epot + sw * vterm |
706 |
|
|
707 |
< |
!! this has a + sign in the () because the rij vector is |
708 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
709 |
< |
!! as the point dipole, which is atom j in this case. |
707 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
708 |
> |
ri2 = riji * riji |
709 |
> |
ri3 = ri2 * riji |
710 |
|
|
711 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
712 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
713 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
711 |
> |
pref = pre12 * q_i * mu_j |
712 |
> |
vterm = - pref * ct_j * (ri2 - rcuti2) |
713 |
> |
vpair = vpair + vterm |
714 |
> |
epot = epot + sw*vterm |
715 |
> |
|
716 |
> |
!! this has a + sign in the () because the rij vector is |
717 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
718 |
> |
!! as the point dipole, which is atom j in this case. |
719 |
> |
|
720 |
> |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
721 |
> |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
722 |
> |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
723 |
> |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
724 |
> |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
725 |
> |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
726 |
> |
|
727 |
> |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
728 |
> |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
729 |
> |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
730 |
|
|
731 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
732 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
733 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
734 |
< |
|
731 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
732 |
> |
ri2 = riji * riji |
733 |
> |
ri3 = ri2 * riji |
734 |
> |
|
735 |
> |
pref = pre12 * q_i * mu_j |
736 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
737 |
> |
vpair = vpair + vterm |
738 |
> |
epot = epot + sw*vterm |
739 |
> |
|
740 |
> |
!! this has a + sign in the () because the rij vector is |
741 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
742 |
> |
!! as the point dipole, which is atom j in this case. |
743 |
> |
|
744 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
745 |
> |
preRF2*uz_j(1) ) |
746 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
747 |
> |
preRF2*uz_j(2) ) |
748 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
749 |
> |
preRF2*uz_j(3) ) |
750 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
751 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
752 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
753 |
> |
|
754 |
> |
else |
755 |
> |
if (j_is_SplitDipole) then |
756 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
757 |
> |
ri = 1.0_dp / BigR |
758 |
> |
scale = rij * ri |
759 |
> |
else |
760 |
> |
ri = riji |
761 |
> |
scale = 1.0_dp |
762 |
> |
endif |
763 |
> |
|
764 |
> |
ri2 = ri * ri |
765 |
> |
ri3 = ri2 * ri |
766 |
> |
sc2 = scale * scale |
767 |
> |
|
768 |
> |
pref = pre12 * q_i * mu_j |
769 |
> |
vterm = - pref * ct_j * ri2 * scale |
770 |
> |
vpair = vpair + vterm |
771 |
> |
epot = epot + sw*vterm |
772 |
> |
|
773 |
> |
!! this has a + sign in the () because the rij vector is |
774 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
775 |
> |
!! as the point dipole, which is atom j in this case. |
776 |
> |
|
777 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
778 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
779 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
780 |
> |
|
781 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
782 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
783 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
784 |
> |
|
785 |
> |
endif |
786 |
|
endif |
787 |
|
|
788 |
|
if (j_is_Quadrupole) then |
793 |
|
cy2 = cy_j * cy_j |
794 |
|
cz2 = cz_j * cz_j |
795 |
|
|
796 |
< |
|
797 |
< |
pref = pre14 * q_i / 1.0_dp |
798 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
799 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
800 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
801 |
< |
vpair = vpair + vterm |
802 |
< |
epot = epot + sw * vterm |
803 |
< |
|
804 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
805 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
806 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
807 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
808 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
809 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
810 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
811 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
812 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
813 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
814 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
815 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
796 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
797 |
> |
pref = pre14 * q_i / 3.0_dp |
798 |
> |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
799 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
800 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
801 |
> |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
802 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
803 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
804 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
805 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
806 |
> |
|
807 |
> |
dudx = dudx - (5.0_dp * & |
808 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
809 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
810 |
> |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
811 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
812 |
> |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
813 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
814 |
> |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
815 |
> |
dudy = dudy - (5.0_dp * & |
816 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
817 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
818 |
> |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
819 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
820 |
> |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
821 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
822 |
> |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
823 |
> |
dudz = dudz - (5.0_dp * & |
824 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
825 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
826 |
> |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
827 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
828 |
> |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
829 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
830 |
> |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
831 |
> |
|
832 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
833 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
834 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
835 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
836 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
837 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
838 |
> |
|
839 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
840 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
841 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
842 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
843 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
844 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
845 |
> |
|
846 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
847 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
848 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
849 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
850 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
851 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
852 |
> |
|
853 |
> |
else |
854 |
> |
pref = pre14 * q_i / 3.0_dp |
855 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
856 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
857 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
858 |
> |
vpair = vpair + vterm |
859 |
> |
epot = epot + sw*vterm |
860 |
> |
|
861 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
862 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
863 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
864 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
865 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
866 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
867 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
868 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
869 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
870 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
871 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
872 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
873 |
> |
|
874 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
875 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
876 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
877 |
> |
|
878 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
879 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
880 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
881 |
> |
|
882 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
883 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
884 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
885 |
|
|
886 |
< |
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) |
886 |
> |
endif |
887 |
|
endif |
592 |
– |
|
888 |
|
endif |
889 |
< |
|
889 |
> |
|
890 |
|
if (i_is_Dipole) then |
596 |
– |
|
597 |
– |
if (j_is_Charge) then |
891 |
|
|
892 |
< |
if (i_is_SplitDipole) then |
893 |
< |
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 |
611 |
< |
|
892 |
> |
if (j_is_Charge) then |
893 |
> |
|
894 |
|
pref = pre12 * q_j * mu_i |
895 |
< |
vterm = pref * ct_i * ri2 * scale |
896 |
< |
vpair = vpair + vterm |
897 |
< |
epot = epot + sw * vterm |
895 |
> |
|
896 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
897 |
> |
ri2 = riji * riji |
898 |
> |
ri3 = ri2 * riji |
899 |
|
|
900 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
901 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
902 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
903 |
< |
|
904 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
905 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
906 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
907 |
< |
endif |
908 |
< |
|
909 |
< |
if (j_is_Dipole) then |
900 |
> |
pref = pre12 * q_j * mu_i |
901 |
> |
vterm = pref * ct_i * (ri2 - rcuti2) |
902 |
> |
vpair = vpair + vterm |
903 |
> |
epot = epot + sw*vterm |
904 |
> |
|
905 |
> |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
906 |
> |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
907 |
> |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
908 |
> |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
909 |
> |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
910 |
> |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
911 |
> |
|
912 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
913 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
914 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
915 |
|
|
916 |
< |
if (i_is_SplitDipole) then |
917 |
< |
if (j_is_SplitDipole) then |
918 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
919 |
< |
else |
920 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
921 |
< |
endif |
922 |
< |
ri = 1.0_dp / BigR |
923 |
< |
scale = rij * ri |
916 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
917 |
> |
ri2 = riji * riji |
918 |
> |
ri3 = ri2 * riji |
919 |
> |
|
920 |
> |
pref = pre12 * q_j * mu_i |
921 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
922 |
> |
vpair = vpair + vterm |
923 |
> |
epot = epot + sw*vterm |
924 |
> |
|
925 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
926 |
> |
preRF2*uz_i(1) ) |
927 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
928 |
> |
preRF2*uz_i(2) ) |
929 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
930 |
> |
preRF2*uz_i(3) ) |
931 |
> |
|
932 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
933 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
934 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
935 |
> |
|
936 |
|
else |
937 |
< |
if (j_is_SplitDipole) then |
938 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
937 |
> |
if (i_is_SplitDipole) then |
938 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
939 |
|
ri = 1.0_dp / BigR |
940 |
< |
scale = rij * ri |
941 |
< |
else |
940 |
> |
scale = rij * ri |
941 |
> |
else |
942 |
|
ri = riji |
943 |
|
scale = 1.0_dp |
944 |
|
endif |
945 |
+ |
|
946 |
+ |
ri2 = ri * ri |
947 |
+ |
ri3 = ri2 * ri |
948 |
+ |
sc2 = scale * scale |
949 |
+ |
|
950 |
+ |
pref = pre12 * q_j * mu_i |
951 |
+ |
vterm = pref * ct_i * ri2 * scale |
952 |
+ |
vpair = vpair + vterm |
953 |
+ |
epot = epot + sw*vterm |
954 |
+ |
|
955 |
+ |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
956 |
+ |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
957 |
+ |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
958 |
+ |
|
959 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
960 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
961 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
962 |
|
endif |
963 |
+ |
endif |
964 |
+ |
|
965 |
+ |
if (j_is_Dipole) then |
966 |
|
|
967 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
967 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
968 |
> |
ri2 = riji * riji |
969 |
> |
ri3 = ri2 * riji |
970 |
> |
ri4 = ri2 * ri2 |
971 |
|
|
972 |
< |
ri2 = ri * ri |
973 |
< |
ri3 = ri2 * ri |
974 |
< |
ri4 = ri2 * ri2 |
975 |
< |
sc2 = scale * scale |
972 |
> |
pref = pre22 * mu_i * mu_j |
973 |
> |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
974 |
> |
vpair = vpair + vterm |
975 |
> |
epot = epot + sw*vterm |
976 |
> |
|
977 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
978 |
> |
|
979 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
980 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
981 |
> |
- sw*pref*3.0d0*rcuti4 & |
982 |
> |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
983 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
984 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
985 |
> |
- sw*pref*3.0d0*rcuti4 & |
986 |
> |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
987 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
988 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
989 |
> |
- sw*pref*3.0d0*rcuti4 & |
990 |
> |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
991 |
> |
|
992 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
993 |
> |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
994 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
995 |
> |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
996 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
997 |
> |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
998 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
999 |
> |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
1000 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1001 |
> |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
1002 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1003 |
> |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
1004 |
|
|
1005 |
< |
pref = pre22 * mu_i * mu_j |
1006 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
656 |
< |
vpair = vpair + vterm |
657 |
< |
epot = epot + sw * vterm |
658 |
< |
|
659 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1005 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
1006 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1007 |
|
|
1008 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1009 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1010 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1008 |
> |
ri2 = riji * riji |
1009 |
> |
ri3 = ri2 * riji |
1010 |
> |
ri4 = ri2 * ri2 |
1011 |
|
|
1012 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1013 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1014 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1012 |
> |
pref = pre22 * mu_i * mu_j |
1013 |
> |
|
1014 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
1015 |
> |
preRF2*ct_ij ) |
1016 |
> |
vpair = vpair + vterm |
1017 |
> |
epot = epot + sw*vterm |
1018 |
> |
|
1019 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1020 |
> |
|
1021 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
1022 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1023 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
1024 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1025 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
1026 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1027 |
> |
|
1028 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1029 |
> |
- preRF2*uz_j(1)) |
1030 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1031 |
> |
- preRF2*uz_j(2)) |
1032 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1033 |
> |
- preRF2*uz_j(3)) |
1034 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1035 |
> |
- preRF2*uz_i(1)) |
1036 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1037 |
> |
- preRF2*uz_i(2)) |
1038 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1039 |
> |
- preRF2*uz_i(3)) |
1040 |
|
|
1041 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1042 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1043 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1041 |
> |
else |
1042 |
> |
if (i_is_SplitDipole) then |
1043 |
> |
if (j_is_SplitDipole) then |
1044 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
1045 |
> |
else |
1046 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
1047 |
> |
endif |
1048 |
> |
ri = 1.0_dp / BigR |
1049 |
> |
scale = rij * ri |
1050 |
> |
else |
1051 |
> |
if (j_is_SplitDipole) then |
1052 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
1053 |
> |
ri = 1.0_dp / BigR |
1054 |
> |
scale = rij * ri |
1055 |
> |
else |
1056 |
> |
ri = riji |
1057 |
> |
scale = 1.0_dp |
1058 |
> |
endif |
1059 |
> |
endif |
1060 |
> |
|
1061 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1062 |
> |
|
1063 |
> |
ri2 = ri * ri |
1064 |
> |
ri3 = ri2 * ri |
1065 |
> |
ri4 = ri2 * ri2 |
1066 |
> |
sc2 = scale * scale |
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 |
1074 |
> |
|
1075 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
1076 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1077 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
1078 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1079 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
1080 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1081 |
> |
|
1082 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
1083 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1084 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
1085 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1086 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
1087 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1088 |
> |
|
1089 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
1090 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1091 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
1092 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1093 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
1094 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1095 |
> |
endif |
1096 |
|
endif |
673 |
– |
|
1097 |
|
endif |
1098 |
|
|
1099 |
|
if (i_is_Quadrupole) then |
1100 |
|
if (j_is_Charge) then |
1101 |
< |
|
1101 |
> |
|
1102 |
|
ri2 = riji * riji |
1103 |
|
ri3 = ri2 * riji |
1104 |
|
ri4 = ri2 * ri2 |
1105 |
|
cx2 = cx_i * cx_i |
1106 |
|
cy2 = cy_i * cy_i |
1107 |
|
cz2 = cz_i * cz_i |
1108 |
< |
|
1109 |
< |
pref = pre14 * q_j / 1.0_dp |
1110 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1111 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1112 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1113 |
< |
vpair = vpair + vterm |
1114 |
< |
epot = epot + sw * vterm |
1115 |
< |
|
1116 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
1117 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1118 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1119 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1120 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
1121 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1122 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1123 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1124 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
1125 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1126 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1127 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1128 |
< |
|
1129 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
1130 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
1131 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
1132 |
< |
|
1133 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
1134 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
1135 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
1136 |
< |
|
1137 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
1138 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
1139 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
1108 |
> |
|
1109 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
1110 |
> |
pref = pre14 * q_j / 3.0_dp |
1111 |
> |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1112 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1113 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1114 |
> |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1115 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1116 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1117 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
1118 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
1119 |
> |
|
1120 |
> |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1121 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1122 |
> |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1123 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1124 |
> |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1125 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1126 |
> |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1127 |
> |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1128 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1129 |
> |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1130 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1131 |
> |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1132 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1133 |
> |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1134 |
> |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1135 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1136 |
> |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1137 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1138 |
> |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1139 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1140 |
> |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1141 |
> |
|
1142 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1143 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1144 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1145 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1146 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1147 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1148 |
> |
|
1149 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1150 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1151 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1152 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1153 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1154 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1155 |
> |
|
1156 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1157 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1158 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1159 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1160 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1161 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1162 |
> |
|
1163 |
> |
else |
1164 |
> |
pref = pre14 * q_j / 3.0_dp |
1165 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1166 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1167 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1168 |
> |
vpair = vpair + vterm |
1169 |
> |
epot = epot + sw*vterm |
1170 |
> |
|
1171 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1172 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1173 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1174 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1175 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1176 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1177 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1178 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1179 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1180 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1181 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1182 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1183 |
> |
|
1184 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1185 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1186 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1187 |
> |
|
1188 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1189 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1190 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1191 |
> |
|
1192 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1193 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1194 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1195 |
> |
endif |
1196 |
|
endif |
1197 |
|
endif |
1198 |
< |
|
1199 |
< |
|
1198 |
> |
|
1199 |
> |
|
1200 |
|
if (do_pot) then |
1201 |
|
#ifdef IS_MPI |
1202 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1203 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1202 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1203 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1204 |
|
#else |
1205 |
|
pot = pot + epot |
1206 |
|
#endif |
1207 |
|
endif |
1208 |
< |
|
1208 |
> |
|
1209 |
|
#ifdef IS_MPI |
1210 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
1211 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
1212 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
1213 |
< |
|
1213 |
> |
|
1214 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
1215 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
1216 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
1217 |
< |
|
1217 |
> |
|
1218 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1219 |
|
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1220 |
|
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1249 |
|
f(1,atom1) = f(1,atom1) + dudx |
1250 |
|
f(2,atom1) = f(2,atom1) + dudy |
1251 |
|
f(3,atom1) = f(3,atom1) + dudz |
1252 |
< |
|
1252 |
> |
|
1253 |
|
f(1,atom2) = f(1,atom2) - dudx |
1254 |
|
f(2,atom2) = f(2,atom2) - dudy |
1255 |
|
f(3,atom2) = f(3,atom2) - dudz |
1256 |
< |
|
1256 |
> |
|
1257 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
1258 |
|
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1259 |
|
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1285 |
|
endif |
1286 |
|
|
1287 |
|
#endif |
1288 |
< |
|
1288 |
> |
|
1289 |
|
#ifdef IS_MPI |
1290 |
|
id1 = AtomRowToGlobal(atom1) |
1291 |
|
id2 = AtomColToGlobal(atom2) |
1295 |
|
#endif |
1296 |
|
|
1297 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1298 |
< |
|
1298 |
> |
|
1299 |
|
fpair(1) = fpair(1) + dudx |
1300 |
|
fpair(2) = fpair(2) + dudy |
1301 |
|
fpair(3) = fpair(3) + dudz |
1304 |
|
|
1305 |
|
return |
1306 |
|
end subroutine doElectrostaticPair |
1307 |
< |
|
1307 |
> |
|
1308 |
> |
subroutine destroyElectrostaticTypes() |
1309 |
> |
|
1310 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1311 |
> |
|
1312 |
> |
end subroutine destroyElectrostaticTypes |
1313 |
> |
|
1314 |
> |
subroutine rf_self_self(atom1, eFrame, rfpot, t, do_pot) |
1315 |
> |
logical, intent(in) :: do_pot |
1316 |
> |
integer, intent(in) :: atom1 |
1317 |
> |
integer :: atid1 |
1318 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1319 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
1320 |
> |
real(kind=dp) :: mu1 |
1321 |
> |
real(kind=dp) :: preVal, epot, rfpot |
1322 |
> |
real(kind=dp) :: eix, eiy, eiz |
1323 |
> |
|
1324 |
> |
if (.not.preRFCalculated) then |
1325 |
> |
call setReactionFieldPrefactor() |
1326 |
> |
endif |
1327 |
> |
|
1328 |
> |
! this is a local only array, so we use the local atom type id's: |
1329 |
> |
atid1 = atid(atom1) |
1330 |
> |
|
1331 |
> |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1332 |
> |
mu1 = getDipoleMoment(atid1) |
1333 |
> |
|
1334 |
> |
preVal = pre22 * preRF2 * mu1*mu1 |
1335 |
> |
rfpot = rfpot - 0.5d0*preVal |
1336 |
> |
|
1337 |
> |
! The self-correction term adds into the reaction field vector |
1338 |
> |
|
1339 |
> |
eix = preVal * eFrame(3,atom1) |
1340 |
> |
eiy = preVal * eFrame(6,atom1) |
1341 |
> |
eiz = preVal * eFrame(9,atom1) |
1342 |
> |
|
1343 |
> |
! once again, this is self-self, so only the local arrays are needed |
1344 |
> |
! even for MPI jobs: |
1345 |
> |
|
1346 |
> |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1347 |
> |
eFrame(9,atom1)*eiy |
1348 |
> |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1349 |
> |
eFrame(3,atom1)*eiz |
1350 |
> |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1351 |
> |
eFrame(6,atom1)*eix |
1352 |
> |
|
1353 |
> |
endif |
1354 |
> |
|
1355 |
> |
return |
1356 |
> |
end subroutine rf_self_self |
1357 |
> |
|
1358 |
> |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, rfpot, & |
1359 |
> |
f, t, do_pot) |
1360 |
> |
logical, intent(in) :: do_pot |
1361 |
> |
integer, intent(in) :: atom1 |
1362 |
> |
integer, intent(in) :: atom2 |
1363 |
> |
logical :: i_is_Charge, j_is_Charge |
1364 |
> |
logical :: i_is_Dipole, j_is_Dipole |
1365 |
> |
integer :: atid1 |
1366 |
> |
integer :: atid2 |
1367 |
> |
real(kind=dp), intent(in) :: rij |
1368 |
> |
real(kind=dp), intent(in) :: sw |
1369 |
> |
real(kind=dp), intent(in), dimension(3) :: d |
1370 |
> |
real(kind=dp), intent(inout) :: vpair |
1371 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1372 |
> |
real(kind=dp), dimension(3,nLocal) :: f |
1373 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
1374 |
> |
real (kind = dp), dimension(3) :: duduz_i |
1375 |
> |
real (kind = dp), dimension(3) :: duduz_j |
1376 |
> |
real (kind = dp), dimension(3) :: uz_i |
1377 |
> |
real (kind = dp), dimension(3) :: uz_j |
1378 |
> |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
1379 |
> |
real(kind=dp) :: xhat, yhat, zhat |
1380 |
> |
real(kind=dp) :: ct_i, ct_j |
1381 |
> |
real(kind=dp) :: ri2, ri3, riji, vterm |
1382 |
> |
real(kind=dp) :: pref, preVal, rfVal, rfpot |
1383 |
> |
real(kind=dp) :: dudx, dudy, dudz, dudr |
1384 |
> |
|
1385 |
> |
if (.not.preRFCalculated) then |
1386 |
> |
call setReactionFieldPrefactor() |
1387 |
> |
endif |
1388 |
> |
|
1389 |
> |
dudx = 0.0d0 |
1390 |
> |
dudy = 0.0d0 |
1391 |
> |
dudz = 0.0d0 |
1392 |
> |
|
1393 |
> |
riji = 1.0d0/rij |
1394 |
> |
|
1395 |
> |
xhat = d(1) * riji |
1396 |
> |
yhat = d(2) * riji |
1397 |
> |
zhat = d(3) * riji |
1398 |
> |
|
1399 |
> |
! this is a local only array, so we use the local atom type id's: |
1400 |
> |
atid1 = atid(atom1) |
1401 |
> |
atid2 = atid(atom2) |
1402 |
> |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
1403 |
> |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
1404 |
> |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
1405 |
> |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
1406 |
> |
|
1407 |
> |
if (i_is_Charge.and.j_is_Charge) then |
1408 |
> |
q_i = ElectrostaticMap(atid1)%charge |
1409 |
> |
q_j = ElectrostaticMap(atid2)%charge |
1410 |
> |
|
1411 |
> |
preVal = pre11 * q_i * q_j |
1412 |
> |
rfVal = preRF*rij*rij |
1413 |
> |
vterm = preVal * rfVal |
1414 |
> |
|
1415 |
> |
rfpot = rfpot + sw*vterm |
1416 |
> |
|
1417 |
> |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1418 |
> |
|
1419 |
> |
dudx = dudx + dudr * xhat |
1420 |
> |
dudy = dudy + dudr * yhat |
1421 |
> |
dudz = dudz + dudr * zhat |
1422 |
> |
|
1423 |
> |
elseif (i_is_Charge.and.j_is_Dipole) then |
1424 |
> |
q_i = ElectrostaticMap(atid1)%charge |
1425 |
> |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
1426 |
> |
uz_j(1) = eFrame(3,atom2) |
1427 |
> |
uz_j(2) = eFrame(6,atom2) |
1428 |
> |
uz_j(3) = eFrame(9,atom2) |
1429 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
1430 |
> |
|
1431 |
> |
ri2 = riji * riji |
1432 |
> |
ri3 = ri2 * riji |
1433 |
> |
|
1434 |
> |
pref = pre12 * q_i * mu_j |
1435 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1436 |
> |
rfpot = rfpot + sw*vterm |
1437 |
> |
|
1438 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) - preRF2*uz_j(1) ) |
1439 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) - preRF2*uz_j(2) ) |
1440 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) - preRF2*uz_j(3) ) |
1441 |
> |
|
1442 |
> |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1443 |
> |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
1444 |
> |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
1445 |
> |
|
1446 |
> |
elseif (i_is_Dipole.and.j_is_Charge) then |
1447 |
> |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
1448 |
> |
q_j = ElectrostaticMap(atid2)%charge |
1449 |
> |
uz_i(1) = eFrame(3,atom1) |
1450 |
> |
uz_i(2) = eFrame(6,atom1) |
1451 |
> |
uz_i(3) = eFrame(9,atom1) |
1452 |
> |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
1453 |
> |
|
1454 |
> |
ri2 = riji * riji |
1455 |
> |
ri3 = ri2 * riji |
1456 |
> |
|
1457 |
> |
pref = pre12 * q_j * mu_i |
1458 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1459 |
> |
rfpot = rfpot + sw*vterm |
1460 |
> |
|
1461 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) - preRF2*uz_i(1) ) |
1462 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) - preRF2*uz_i(2) ) |
1463 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) - preRF2*uz_i(3) ) |
1464 |
> |
|
1465 |
> |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
1466 |
> |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
1467 |
> |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
1468 |
> |
|
1469 |
> |
endif |
1470 |
> |
|
1471 |
> |
! accumulate the forces and torques resulting from the RF self term |
1472 |
> |
f(1,atom1) = f(1,atom1) + dudx |
1473 |
> |
f(2,atom1) = f(2,atom1) + dudy |
1474 |
> |
f(3,atom1) = f(3,atom1) + dudz |
1475 |
> |
|
1476 |
> |
f(1,atom2) = f(1,atom2) - dudx |
1477 |
> |
f(2,atom2) = f(2,atom2) - dudy |
1478 |
> |
f(3,atom2) = f(3,atom2) - dudz |
1479 |
> |
|
1480 |
> |
if (i_is_Dipole) then |
1481 |
> |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1482 |
> |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1483 |
> |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1484 |
> |
elseif (j_is_Dipole) then |
1485 |
> |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1486 |
> |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1487 |
> |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1488 |
> |
endif |
1489 |
> |
|
1490 |
> |
return |
1491 |
> |
end subroutine rf_self_excludes |
1492 |
> |
|
1493 |
|
end module electrostatic_module |