47 |
|
use vector_class |
48 |
|
use simulation |
49 |
|
use status |
50 |
+ |
use interpolation |
51 |
|
#ifdef IS_MPI |
52 |
|
use mpiSimulation |
53 |
|
#endif |
59 |
|
#define __FORTRAN90 |
60 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
61 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
62 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
63 |
|
|
64 |
|
|
65 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
76 |
|
!! This unit is also known affectionately as an esu centi-barn. |
77 |
|
real(kind=dp), parameter :: pre14 = 69.13373_dp |
78 |
|
|
79 |
< |
!! variables to handle different summation methods for long-range electrostatics: |
79 |
> |
real(kind=dp), parameter :: zero = 0.0_dp |
80 |
> |
|
81 |
> |
!! number of points for electrostatic splines |
82 |
> |
integer, parameter :: np = 100 |
83 |
> |
|
84 |
> |
!! variables to handle different summation methods for long-range |
85 |
> |
!! electrostatics: |
86 |
|
integer, save :: summationMethod = NONE |
87 |
+ |
integer, save :: screeningMethod = UNDAMPED |
88 |
|
logical, save :: summationMethodChecked = .false. |
89 |
|
real(kind=DP), save :: defaultCutoff = 0.0_DP |
90 |
|
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
91 |
|
logical, save :: haveDefaultCutoff = .false. |
92 |
|
real(kind=DP), save :: dampingAlpha = 0.0_DP |
93 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
94 |
+ |
real(kind=DP), save :: alpha4 = 0.0_DP |
95 |
+ |
real(kind=DP), save :: alpha6 = 0.0_DP |
96 |
+ |
real(kind=DP), save :: alpha8 = 0.0_DP |
97 |
|
logical, save :: haveDampingAlpha = .false. |
98 |
|
real(kind=DP), save :: dielectric = 1.0_DP |
99 |
|
logical, save :: haveDielectric = .false. |
87 |
– |
real(kind=DP), save :: constERFC = 0.0_DP |
100 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
101 |
|
real(kind=dp), save :: rcuti = 0.0_DP |
102 |
|
real(kind=dp), save :: rcuti2 = 0.0_DP |
109 |
|
real(kind=dp), save :: rrfsq = 1.0_DP |
110 |
|
real(kind=dp), save :: preRF = 0.0_DP |
111 |
|
real(kind=dp), save :: preRF2 = 0.0_DP |
112 |
< |
|
113 |
< |
#ifdef __IFC |
112 |
> |
real(kind=dp), save :: erfcVal = 1.0_DP |
113 |
> |
real(kind=dp), save :: derfcVal = 0.0_DP |
114 |
> |
type(cubicSpline), save :: erfcSpline |
115 |
> |
logical, save :: haveElectroSpline = .false. |
116 |
> |
real(kind=dp), save :: c1 = 1.0_DP |
117 |
> |
real(kind=dp), save :: c2 = 1.0_DP |
118 |
> |
real(kind=dp), save :: c3 = 0.0_DP |
119 |
> |
real(kind=dp), save :: c4 = 0.0_DP |
120 |
> |
real(kind=dp), save :: c5 = 0.0_DP |
121 |
> |
real(kind=dp), save :: c6 = 0.0_DP |
122 |
> |
real(kind=dp), save :: c1c = 1.0_DP |
123 |
> |
real(kind=dp), save :: c2c = 1.0_DP |
124 |
> |
real(kind=dp), save :: c3c = 0.0_DP |
125 |
> |
real(kind=dp), save :: c4c = 0.0_DP |
126 |
> |
real(kind=dp), save :: c5c = 0.0_DP |
127 |
> |
real(kind=dp), save :: c6c = 0.0_DP |
128 |
> |
real(kind=dp), save :: one_third = 1.0_DP / 3.0_DP |
129 |
> |
|
130 |
> |
#if defined(__IFC) || defined(__PGI) |
131 |
|
! error function for ifc version > 7. |
132 |
< |
double precision, external :: derfc |
132 |
> |
real(kind=dp), external :: erfc |
133 |
|
#endif |
134 |
|
|
135 |
|
public :: setElectrostaticSummationMethod |
136 |
+ |
public :: setScreeningMethod |
137 |
|
public :: setElectrostaticCutoffRadius |
138 |
< |
public :: setDampedWolfAlpha |
138 |
> |
public :: setDampingAlpha |
139 |
|
public :: setReactionFieldDielectric |
140 |
+ |
public :: buildElectroSpline |
141 |
|
public :: newElectrostaticType |
142 |
|
public :: setCharge |
143 |
|
public :: setDipoleMoment |
150 |
|
public :: self_self |
151 |
|
public :: rf_self_excludes |
152 |
|
|
153 |
+ |
|
154 |
|
type :: Electrostatic |
155 |
|
integer :: c_ident |
156 |
|
logical :: is_Charge = .false. |
166 |
|
|
167 |
|
type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
168 |
|
|
169 |
+ |
logical, save :: hasElectrostaticMap |
170 |
+ |
|
171 |
|
contains |
172 |
|
|
173 |
|
subroutine setElectrostaticSummationMethod(the_ESM) |
181 |
|
|
182 |
|
end subroutine setElectrostaticSummationMethod |
183 |
|
|
184 |
+ |
subroutine setScreeningMethod(the_SM) |
185 |
+ |
integer, intent(in) :: the_SM |
186 |
+ |
screeningMethod = the_SM |
187 |
+ |
end subroutine setScreeningMethod |
188 |
+ |
|
189 |
|
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
190 |
|
real(kind=dp), intent(in) :: thisRcut |
191 |
|
real(kind=dp), intent(in) :: thisRsw |
192 |
|
defaultCutoff = thisRcut |
193 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
194 |
|
rrf = defaultCutoff |
195 |
|
rt = thisRsw |
196 |
|
haveDefaultCutoff = .true. |
197 |
|
end subroutine setElectrostaticCutoffRadius |
198 |
|
|
199 |
< |
subroutine setDampedWolfAlpha(thisAlpha) |
199 |
> |
subroutine setDampingAlpha(thisAlpha) |
200 |
|
real(kind=dp), intent(in) :: thisAlpha |
201 |
|
dampingAlpha = thisAlpha |
202 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
203 |
+ |
alpha4 = alpha2*alpha2 |
204 |
+ |
alpha6 = alpha4*alpha2 |
205 |
+ |
alpha8 = alpha4*alpha4 |
206 |
|
haveDampingAlpha = .true. |
207 |
< |
end subroutine setDampedWolfAlpha |
207 |
> |
end subroutine setDampingAlpha |
208 |
|
|
209 |
|
subroutine setReactionFieldDielectric(thisDielectric) |
210 |
|
real(kind=dp), intent(in) :: thisDielectric |
212 |
|
haveDielectric = .true. |
213 |
|
end subroutine setReactionFieldDielectric |
214 |
|
|
215 |
+ |
subroutine buildElectroSpline() |
216 |
+ |
real( kind = dp ), dimension(np) :: xvals, yvals |
217 |
+ |
real( kind = dp ) :: dx, rmin, rval |
218 |
+ |
integer :: i |
219 |
+ |
|
220 |
+ |
rmin = 0.0_dp |
221 |
+ |
|
222 |
+ |
dx = (defaultCutoff-rmin) / dble(np-1) |
223 |
+ |
|
224 |
+ |
do i = 1, np |
225 |
+ |
rval = rmin + dble(i-1)*dx |
226 |
+ |
xvals(i) = rval |
227 |
+ |
yvals(i) = erfc(dampingAlpha*rval) |
228 |
+ |
enddo |
229 |
+ |
|
230 |
+ |
call newSpline(erfcSpline, xvals, yvals, .true.) |
231 |
+ |
|
232 |
+ |
haveElectroSpline = .true. |
233 |
+ |
end subroutine buildElectroSpline |
234 |
+ |
|
235 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
236 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
237 |
|
|
259 |
|
return |
260 |
|
end if |
261 |
|
|
262 |
< |
if (.not. allocated(ElectrostaticMap)) then |
199 |
< |
allocate(ElectrostaticMap(nAtypes)) |
200 |
< |
endif |
262 |
> |
allocate(ElectrostaticMap(nAtypes)) |
263 |
|
|
264 |
|
end if |
265 |
|
|
277 |
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
278 |
|
ElectrostaticMap(myATID)%is_Tap = is_Tap |
279 |
|
|
280 |
+ |
hasElectrostaticMap = .true. |
281 |
+ |
|
282 |
|
end subroutine newElectrostaticType |
283 |
|
|
284 |
|
subroutine setCharge(c_ident, charge, status) |
290 |
|
status = 0 |
291 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
292 |
|
|
293 |
< |
if (.not.allocated(ElectrostaticMap)) then |
293 |
> |
if (.not.hasElectrostaticMap) then |
294 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!") |
295 |
|
status = -1 |
296 |
|
return |
320 |
|
status = 0 |
321 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
322 |
|
|
323 |
< |
if (.not.allocated(ElectrostaticMap)) then |
323 |
> |
if (.not.hasElectrostaticMap) then |
324 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!") |
325 |
|
status = -1 |
326 |
|
return |
350 |
|
status = 0 |
351 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
352 |
|
|
353 |
< |
if (.not.allocated(ElectrostaticMap)) then |
353 |
> |
if (.not.hasElectrostaticMap) then |
354 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!") |
355 |
|
status = -1 |
356 |
|
return |
380 |
|
status = 0 |
381 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
382 |
|
|
383 |
< |
if (.not.allocated(ElectrostaticMap)) then |
383 |
> |
if (.not.hasElectrostaticMap) then |
384 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!") |
385 |
|
status = -1 |
386 |
|
return |
411 |
|
integer :: localError |
412 |
|
real(kind=dp) :: c |
413 |
|
|
414 |
< |
if (.not.allocated(ElectrostaticMap)) then |
414 |
> |
if (.not.hasElectrostaticMap) then |
415 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
416 |
|
return |
417 |
|
end if |
429 |
|
integer :: localError |
430 |
|
real(kind=dp) :: dm |
431 |
|
|
432 |
< |
if (.not.allocated(ElectrostaticMap)) then |
432 |
> |
if (.not.hasElectrostaticMap) then |
433 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
434 |
|
return |
435 |
|
end if |
448 |
|
call handleError("checkSummationMethod", "no Default Cutoff set!") |
449 |
|
endif |
450 |
|
|
451 |
< |
rcuti = 1.0d0 / defaultCutoff |
451 |
> |
rcuti = 1.0_dp / defaultCutoff |
452 |
|
rcuti2 = rcuti*rcuti |
453 |
|
rcuti3 = rcuti2*rcuti |
454 |
|
rcuti4 = rcuti2*rcuti2 |
455 |
|
|
456 |
< |
if (summationMethod .eq. DAMPED_WOLF) then |
456 |
> |
if (screeningMethod .eq. DAMPED) then |
457 |
|
if (.not.haveDampingAlpha) then |
458 |
|
call handleError("checkSummationMethod", "no Damping Alpha set!") |
459 |
|
endif |
462 |
|
call handleError("checkSummationMethod", "no Default Cutoff set!") |
463 |
|
endif |
464 |
|
|
465 |
< |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
466 |
< |
constERFC = derfc(dampingAlpha*defaultCutoff) |
467 |
< |
invRootPi = 0.56418958354775628695d0 |
468 |
< |
alphaPi = 2*dampingAlpha*invRootPi |
469 |
< |
|
465 |
> |
constEXP = exp(-alpha2*defaultCutoff2) |
466 |
> |
invRootPi = 0.56418958354775628695_dp |
467 |
> |
alphaPi = 2.0_dp*dampingAlpha*invRootPi |
468 |
> |
|
469 |
> |
c1c = erfc(dampingAlpha*defaultCutoff) * rcuti |
470 |
> |
c2c = alphaPi*constEXP*rcuti + c1c*rcuti |
471 |
> |
c3c = 2.0_dp*alphaPi*alpha2 + 3.0_dp*c2c*rcuti |
472 |
> |
c4c = 4.0_dp*alphaPi*alpha4 + 5.0_dp*c3c*rcuti2 |
473 |
> |
c5c = 8.0_dp*alphaPi*alpha6 + 7.0_dp*c4c*rcuti2 |
474 |
> |
c6c = 16.0_dp*alphaPi*alpha8 + 9.0_dp*c5c*rcuti2 |
475 |
> |
else |
476 |
> |
c1c = rcuti |
477 |
> |
c2c = c1c*rcuti |
478 |
> |
c3c = 3.0_dp*c2c*rcuti |
479 |
> |
c4c = 5.0_dp*c3c*rcuti2 |
480 |
> |
c5c = 7.0_dp*c4c*rcuti2 |
481 |
> |
c6c = 9.0_dp*c5c*rcuti2 |
482 |
|
endif |
483 |
|
|
484 |
|
if (summationMethod .eq. REACTION_FIELD) then |
485 |
|
if (haveDielectric) then |
486 |
|
defaultCutoff2 = defaultCutoff*defaultCutoff |
487 |
< |
preRF = (dielectric-1.0d0) / & |
488 |
< |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
489 |
< |
preRF2 = 2.0d0*preRF |
487 |
> |
preRF = (dielectric-1.0_dp) / & |
488 |
> |
((2.0_dp*dielectric+1.0_dp)*defaultCutoff2*defaultCutoff) |
489 |
> |
preRF2 = 2.0_dp*preRF |
490 |
|
else |
491 |
|
call handleError("checkSummationMethod", "Dielectric not set") |
492 |
|
endif |
493 |
|
|
494 |
|
endif |
495 |
+ |
|
496 |
+ |
if (.not.haveElectroSpline) then |
497 |
+ |
call buildElectroSpline() |
498 |
+ |
end if |
499 |
|
|
500 |
|
summationMethodChecked = .true. |
501 |
|
end subroutine checkSummationMethod |
502 |
|
|
423 |
– |
!!$ |
424 |
– |
!!$ subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
425 |
– |
!!$ vpair, fpair, pot, eFrame, f, t, do_pot) |
426 |
– |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
427 |
– |
vpair, fpair, pot, eFrame, f, t, do_pot, felec) |
503 |
|
|
504 |
+ |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
505 |
+ |
vpair, fpair, pot, eFrame, f, t, do_pot) |
506 |
+ |
|
507 |
|
logical, intent(in) :: do_pot |
508 |
|
|
509 |
|
integer, intent(in) :: atom1, atom2 |
510 |
|
integer :: localError |
511 |
|
|
512 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
512 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
513 |
|
real(kind=dp), intent(in), dimension(3) :: d |
514 |
|
real(kind=dp), intent(inout) :: vpair |
515 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
438 |
– |
real(kind=dp), intent(inout), dimension(3) :: felec |
516 |
|
|
517 |
|
real( kind = dp ) :: pot |
518 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
519 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
520 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
521 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
522 |
|
|
523 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
535 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
536 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
537 |
|
real (kind=dp) :: cx2, cy2, cz2 |
538 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
538 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
539 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
540 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
541 |
|
real (kind=dp) :: xhat, yhat, zhat |
542 |
|
real (kind=dp) :: dudx, dudy, dudz |
543 |
|
real (kind=dp) :: scale, sc2, bigR |
544 |
< |
real (kind=dp) :: varERFC, varEXP |
545 |
< |
real (kind=dp) :: limScale |
544 |
> |
real (kind=dp) :: varEXP |
545 |
> |
real (kind=dp) :: pot_term |
546 |
|
real (kind=dp) :: preVal, rfVal |
547 |
+ |
real (kind=dp) :: c2ri, c3ri, c4rij |
548 |
+ |
real (kind=dp) :: cti3, ctj3, ctidotj |
549 |
+ |
real (kind=dp) :: preSw, preSwSc |
550 |
+ |
real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2 |
551 |
+ |
real (kind=dp) :: xhatc4, yhatc4, zhatc4 |
552 |
|
|
470 |
– |
if (.not.allocated(ElectrostaticMap)) then |
471 |
– |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
472 |
– |
return |
473 |
– |
end if |
474 |
– |
|
553 |
|
if (.not.summationMethodChecked) then |
554 |
|
call checkSummationMethod() |
555 |
|
endif |
564 |
|
|
565 |
|
!! some variables we'll need independent of electrostatic type: |
566 |
|
|
567 |
< |
riji = 1.0d0 / rij |
567 |
> |
riji = 1.0_dp / rij |
568 |
|
|
569 |
|
xhat = d(1) * riji |
570 |
|
yhat = d(2) * riji |
603 |
|
if (i_is_SplitDipole) then |
604 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
605 |
|
endif |
606 |
< |
|
606 |
> |
duduz_i = zero |
607 |
|
endif |
608 |
|
|
609 |
|
if (i_is_Quadrupole) then |
634 |
|
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
635 |
|
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
636 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
637 |
+ |
dudux_i = zero |
638 |
+ |
duduy_i = zero |
639 |
+ |
duduz_i = zero |
640 |
|
endif |
641 |
|
|
642 |
|
if (j_is_Charge) then |
659 |
|
if (j_is_SplitDipole) then |
660 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
661 |
|
endif |
662 |
+ |
duduz_j = zero |
663 |
|
endif |
664 |
|
|
665 |
|
if (j_is_Quadrupole) then |
690 |
|
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
691 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
692 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
693 |
+ |
dudux_j = zero |
694 |
+ |
duduy_j = zero |
695 |
+ |
duduz_j = zero |
696 |
|
endif |
697 |
|
|
698 |
< |
epot = 0.0_dp |
699 |
< |
dudx = 0.0_dp |
700 |
< |
dudy = 0.0_dp |
701 |
< |
dudz = 0.0_dp |
698 |
> |
epot = zero |
699 |
> |
dudx = zero |
700 |
> |
dudy = zero |
701 |
> |
dudz = zero |
702 |
|
|
618 |
– |
dudux_i = 0.0_dp |
619 |
– |
duduy_i = 0.0_dp |
620 |
– |
duduz_i = 0.0_dp |
621 |
– |
|
622 |
– |
dudux_j = 0.0_dp |
623 |
– |
duduy_j = 0.0_dp |
624 |
– |
duduz_j = 0.0_dp |
625 |
– |
|
703 |
|
if (i_is_Charge) then |
704 |
|
|
705 |
|
if (j_is_Charge) then |
706 |
+ |
if (screeningMethod .eq. DAMPED) then |
707 |
+ |
! assemble the damping variables |
708 |
+ |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
709 |
+ |
c1 = erfcVal*riji |
710 |
+ |
c2 = (-derfcVal + c1)*riji |
711 |
+ |
else |
712 |
+ |
c1 = riji |
713 |
+ |
c2 = c1*riji |
714 |
+ |
endif |
715 |
|
|
716 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
631 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
632 |
< |
vpair = vpair + vterm |
633 |
< |
epot = epot + sw*vterm |
634 |
< |
|
635 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2) |
636 |
< |
|
637 |
< |
dudx = dudx + dudr * xhat |
638 |
< |
dudy = dudy + dudr * yhat |
639 |
< |
dudz = dudz + dudr * zhat |
716 |
> |
preVal = pre11 * q_i * q_j |
717 |
|
|
718 |
< |
elseif (summationMethod .eq. DAMPED_WOLF) then |
719 |
< |
varERFC = derfc(dampingAlpha*rij) |
643 |
< |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
644 |
< |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
645 |
< |
vpair = vpair + vterm |
646 |
< |
epot = epot + sw*vterm |
718 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
719 |
> |
vterm = preVal * (c1 - c1c) |
720 |
|
|
721 |
< |
dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
722 |
< |
+ alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
723 |
< |
+ alphaPi*constEXP*rcuti)) ) |
721 |
> |
dudr = -sw * preVal * c2 |
722 |
> |
|
723 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
724 |
> |
vterm = preVal * ( c1 - c1c + c2c*(rij - defaultCutoff) ) |
725 |
|
|
726 |
< |
dudx = dudx + dudr * xhat |
727 |
< |
dudy = dudy + dudr * yhat |
654 |
< |
dudz = dudz + dudr * zhat |
655 |
< |
|
726 |
> |
dudr = sw * preVal * (c2c - c2) |
727 |
> |
|
728 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
657 |
– |
preVal = pre11 * q_i * q_j |
729 |
|
rfVal = preRF*rij*rij |
730 |
|
vterm = preVal * ( riji + rfVal ) |
731 |
|
|
732 |
< |
vpair = vpair + vterm |
733 |
< |
epot = epot + sw*vterm |
663 |
< |
|
664 |
< |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
665 |
< |
|
666 |
< |
dudx = dudx + dudr * xhat |
667 |
< |
dudy = dudy + dudr * yhat |
668 |
< |
dudz = dudz + dudr * zhat |
669 |
< |
|
732 |
> |
dudr = sw * preVal * ( 2.0_dp*rfVal - riji )*riji |
733 |
> |
|
734 |
|
else |
735 |
< |
vterm = pre11 * q_i * q_j * riji |
672 |
< |
vpair = vpair + vterm |
673 |
< |
epot = epot + sw*vterm |
735 |
> |
vterm = preVal * riji*erfcVal |
736 |
|
|
737 |
< |
dudr = - sw * vterm * riji |
738 |
< |
|
677 |
< |
dudx = dudx + dudr * xhat |
678 |
< |
dudy = dudy + dudr * yhat |
679 |
< |
dudz = dudz + dudr * zhat |
680 |
< |
|
737 |
> |
dudr = - sw * preVal * c2 |
738 |
> |
|
739 |
|
endif |
740 |
|
|
741 |
+ |
vpair = vpair + vterm |
742 |
+ |
epot = epot + sw*vterm |
743 |
+ |
|
744 |
+ |
dudx = dudx + dudr * xhat |
745 |
+ |
dudy = dudy + dudr * yhat |
746 |
+ |
dudz = dudz + dudr * zhat |
747 |
+ |
|
748 |
|
endif |
749 |
|
|
750 |
|
if (j_is_Dipole) then |
751 |
< |
|
751 |
> |
! pref is used by all the possible methods |
752 |
|
pref = pre12 * q_i * mu_j |
753 |
+ |
preSw = sw*pref |
754 |
|
|
755 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
755 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
756 |
|
ri2 = riji * riji |
757 |
|
ri3 = ri2 * riji |
692 |
– |
|
693 |
– |
pref = pre12 * q_i * mu_j |
694 |
– |
vterm = - pref * ct_j * (ri2 - rcuti2) |
695 |
– |
vpair = vpair + vterm |
696 |
– |
epot = epot + sw*vterm |
697 |
– |
|
698 |
– |
!! this has a + sign in the () because the rij vector is |
699 |
– |
!! r_j - r_i and the charge-dipole potential takes the origin |
700 |
– |
!! as the point dipole, which is atom j in this case. |
701 |
– |
|
702 |
– |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
703 |
– |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
704 |
– |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
705 |
– |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
706 |
– |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
707 |
– |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
708 |
– |
|
709 |
– |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
710 |
– |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
711 |
– |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
712 |
– |
|
713 |
– |
elseif (summationMethod .eq. REACTION_FIELD) then |
714 |
– |
ri2 = riji * riji |
715 |
– |
ri3 = ri2 * riji |
758 |
|
|
717 |
– |
pref = pre12 * q_i * mu_j |
759 |
|
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
760 |
|
vpair = vpair + vterm |
761 |
|
epot = epot + sw*vterm |
762 |
|
|
763 |
< |
!! this has a + sign in the () because the rij vector is |
764 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
765 |
< |
!! as the point dipole, which is atom j in this case. |
766 |
< |
|
767 |
< |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
768 |
< |
preRF2*uz_j(1) ) |
769 |
< |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
770 |
< |
preRF2*uz_j(2) ) |
771 |
< |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
731 |
< |
preRF2*uz_j(3) ) |
732 |
< |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
733 |
< |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
734 |
< |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
763 |
> |
dudx = dudx - preSw*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - & |
764 |
> |
preRF2*uz_j(1) ) |
765 |
> |
dudy = dudy - preSw*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - & |
766 |
> |
preRF2*uz_j(2) ) |
767 |
> |
dudz = dudz - preSw*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - & |
768 |
> |
preRF2*uz_j(3) ) |
769 |
> |
duduz_j(1) = duduz_j(1) - preSw * xhat * ( ri2 - preRF2*rij ) |
770 |
> |
duduz_j(2) = duduz_j(2) - preSw * yhat * ( ri2 - preRF2*rij ) |
771 |
> |
duduz_j(3) = duduz_j(3) - preSw * zhat * ( ri2 - preRF2*rij ) |
772 |
|
|
773 |
|
else |
774 |
+ |
! determine the inverse r used if we have split dipoles |
775 |
|
if (j_is_SplitDipole) then |
776 |
|
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
777 |
|
ri = 1.0_dp / BigR |
780 |
|
ri = riji |
781 |
|
scale = 1.0_dp |
782 |
|
endif |
783 |
< |
|
746 |
< |
ri2 = ri * ri |
747 |
< |
ri3 = ri2 * ri |
783 |
> |
|
784 |
|
sc2 = scale * scale |
785 |
|
|
786 |
< |
pref = pre12 * q_i * mu_j |
787 |
< |
vterm = - pref * ct_j * ri2 * scale |
786 |
> |
if (screeningMethod .eq. DAMPED) then |
787 |
> |
! assemble the damping variables |
788 |
> |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
789 |
> |
c1 = erfcVal*ri |
790 |
> |
c2 = (-derfcVal + c1)*ri |
791 |
> |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri |
792 |
> |
else |
793 |
> |
c1 = ri |
794 |
> |
c2 = c1*ri |
795 |
> |
c3 = 3.0_dp*c2*ri |
796 |
> |
endif |
797 |
> |
|
798 |
> |
c2ri = c2*ri |
799 |
> |
|
800 |
> |
! calculate the potential |
801 |
> |
pot_term = scale * c2 |
802 |
> |
vterm = -pref * ct_j * pot_term |
803 |
|
vpair = vpair + vterm |
804 |
|
epot = epot + sw*vterm |
805 |
|
|
806 |
< |
!! this has a + sign in the () because the rij vector is |
807 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
808 |
< |
!! as the point dipole, which is atom j in this case. |
809 |
< |
|
810 |
< |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
811 |
< |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
812 |
< |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
813 |
< |
|
763 |
< |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
764 |
< |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
765 |
< |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
806 |
> |
! calculate derivatives for forces and torques |
807 |
> |
dudx = dudx - preSw*( uz_j(1)*c2ri - ct_j*xhat*sc2*c3 ) |
808 |
> |
dudy = dudy - preSw*( uz_j(2)*c2ri - ct_j*yhat*sc2*c3 ) |
809 |
> |
dudz = dudz - preSw*( uz_j(3)*c2ri - ct_j*zhat*sc2*c3 ) |
810 |
> |
|
811 |
> |
duduz_j(1) = duduz_j(1) - preSw * pot_term * xhat |
812 |
> |
duduz_j(2) = duduz_j(2) - preSw * pot_term * yhat |
813 |
> |
duduz_j(3) = duduz_j(3) - preSw * pot_term * zhat |
814 |
|
|
815 |
|
endif |
816 |
|
endif |
817 |
|
|
818 |
|
if (j_is_Quadrupole) then |
819 |
< |
ri2 = riji * riji |
772 |
< |
ri3 = ri2 * riji |
773 |
< |
ri4 = ri2 * ri2 |
819 |
> |
! first precalculate some necessary variables |
820 |
|
cx2 = cx_j * cx_j |
821 |
|
cy2 = cy_j * cy_j |
822 |
|
cz2 = cz_j * cz_j |
823 |
< |
|
778 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
779 |
< |
pref = pre14 * q_i / 3.0_dp |
780 |
< |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
781 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
782 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
783 |
< |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
784 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
785 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
786 |
< |
vpair = vpair + ( vterm1 - vterm2 ) |
787 |
< |
epot = epot + sw*( vterm1 - vterm2 ) |
788 |
< |
|
789 |
< |
dudx = dudx - (5.0_dp * & |
790 |
< |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
791 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
792 |
< |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
793 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
794 |
< |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
795 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
796 |
< |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
797 |
< |
dudy = dudy - (5.0_dp * & |
798 |
< |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
799 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
800 |
< |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
801 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
802 |
< |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
803 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
804 |
< |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
805 |
< |
dudz = dudz - (5.0_dp * & |
806 |
< |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
807 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
808 |
< |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
809 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
810 |
< |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
811 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
812 |
< |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
813 |
< |
|
814 |
< |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
815 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
816 |
< |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
817 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
818 |
< |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
819 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
820 |
< |
|
821 |
< |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
822 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
823 |
< |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
824 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
825 |
< |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
826 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
827 |
< |
|
828 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
829 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
830 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
831 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
832 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
833 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
834 |
< |
|
835 |
< |
else |
836 |
< |
pref = pre14 * q_i / 3.0_dp |
837 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
838 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
839 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
840 |
< |
vpair = vpair + vterm |
841 |
< |
epot = epot + sw*vterm |
842 |
< |
|
843 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
844 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
845 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
846 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
847 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
848 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
849 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
850 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
851 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
852 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
853 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
854 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
855 |
< |
|
856 |
< |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
857 |
< |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
858 |
< |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
859 |
< |
|
860 |
< |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
861 |
< |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
862 |
< |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
863 |
< |
|
864 |
< |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
865 |
< |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
866 |
< |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
823 |
> |
pref = pre14 * q_i * one_third |
824 |
|
|
825 |
+ |
if (screeningMethod .eq. DAMPED) then |
826 |
+ |
! assemble the damping variables |
827 |
+ |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
828 |
+ |
c1 = erfcVal*riji |
829 |
+ |
c2 = (-derfcVal + c1)*riji |
830 |
+ |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji |
831 |
+ |
c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji |
832 |
+ |
else |
833 |
+ |
c1 = riji |
834 |
+ |
c2 = c1*riji |
835 |
+ |
c3 = 3.0_dp*c2*riji |
836 |
+ |
c4 = 5.0_dp*c3*riji*riji |
837 |
|
endif |
838 |
+ |
|
839 |
+ |
! precompute variables for convenience |
840 |
+ |
preSw = sw*pref |
841 |
+ |
c2ri = c2*riji |
842 |
+ |
c3ri = c3*riji |
843 |
+ |
c4rij = c4*rij |
844 |
+ |
xhatdot2 = 2.0_dp*xhat*c3 |
845 |
+ |
yhatdot2 = 2.0_dp*yhat*c3 |
846 |
+ |
zhatdot2 = 2.0_dp*zhat*c3 |
847 |
+ |
xhatc4 = xhat*c4rij |
848 |
+ |
yhatc4 = yhat*c4rij |
849 |
+ |
zhatc4 = zhat*c4rij |
850 |
+ |
|
851 |
+ |
! calculate the potential |
852 |
+ |
pot_term = ( qxx_j*(cx2*c3 - c2ri) + qyy_j*(cy2*c3 - c2ri) + & |
853 |
+ |
qzz_j*(cz2*c3 - c2ri) ) |
854 |
+ |
vterm = pref * pot_term |
855 |
+ |
vpair = vpair + vterm |
856 |
+ |
epot = epot + sw*vterm |
857 |
+ |
|
858 |
+ |
! calculate derivatives for the forces and torques |
859 |
+ |
dudx = dudx - preSw * ( & |
860 |
+ |
qxx_j*(cx2*xhatc4 - (2.0_dp*cx_j*ux_j(1) + xhat)*c3ri) + & |
861 |
+ |
qyy_j*(cy2*xhatc4 - (2.0_dp*cy_j*uy_j(1) + xhat)*c3ri) + & |
862 |
+ |
qzz_j*(cz2*xhatc4 - (2.0_dp*cz_j*uz_j(1) + xhat)*c3ri) ) |
863 |
+ |
dudy = dudy - preSw * ( & |
864 |
+ |
qxx_j*(cx2*yhatc4 - (2.0_dp*cx_j*ux_j(2) + yhat)*c3ri) + & |
865 |
+ |
qyy_j*(cy2*yhatc4 - (2.0_dp*cy_j*uy_j(2) + yhat)*c3ri) + & |
866 |
+ |
qzz_j*(cz2*yhatc4 - (2.0_dp*cz_j*uz_j(2) + yhat)*c3ri) ) |
867 |
+ |
dudz = dudz - preSw * ( & |
868 |
+ |
qxx_j*(cx2*zhatc4 - (2.0_dp*cx_j*ux_j(3) + zhat)*c3ri) + & |
869 |
+ |
qyy_j*(cy2*zhatc4 - (2.0_dp*cy_j*uy_j(3) + zhat)*c3ri) + & |
870 |
+ |
qzz_j*(cz2*zhatc4 - (2.0_dp*cz_j*uz_j(3) + zhat)*c3ri) ) |
871 |
+ |
|
872 |
+ |
dudux_j(1) = dudux_j(1) + preSw*(qxx_j*cx_j*xhatdot2) |
873 |
+ |
dudux_j(2) = dudux_j(2) + preSw*(qxx_j*cx_j*yhatdot2) |
874 |
+ |
dudux_j(3) = dudux_j(3) + preSw*(qxx_j*cx_j*zhatdot2) |
875 |
+ |
|
876 |
+ |
duduy_j(1) = duduy_j(1) + preSw*(qyy_j*cy_j*xhatdot2) |
877 |
+ |
duduy_j(2) = duduy_j(2) + preSw*(qyy_j*cy_j*yhatdot2) |
878 |
+ |
duduy_j(3) = duduy_j(3) + preSw*(qyy_j*cy_j*zhatdot2) |
879 |
+ |
|
880 |
+ |
duduz_j(1) = duduz_j(1) + preSw*(qzz_j*cz_j*xhatdot2) |
881 |
+ |
duduz_j(2) = duduz_j(2) + preSw*(qzz_j*cz_j*yhatdot2) |
882 |
+ |
duduz_j(3) = duduz_j(3) + preSw*(qzz_j*cz_j*zhatdot2) |
883 |
+ |
|
884 |
+ |
|
885 |
|
endif |
886 |
|
endif |
887 |
< |
|
887 |
> |
|
888 |
|
if (i_is_Dipole) then |
889 |
|
|
890 |
|
if (j_is_Charge) then |
891 |
< |
|
892 |
< |
pref = pre12 * q_j * mu_i |
893 |
< |
|
878 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
879 |
< |
ri2 = riji * riji |
880 |
< |
ri3 = ri2 * riji |
891 |
> |
! variables used by all the methods |
892 |
> |
pref = pre12 * q_j * mu_i |
893 |
> |
preSw = sw*pref |
894 |
|
|
895 |
< |
pref = pre12 * q_j * mu_i |
883 |
< |
vterm = pref * ct_i * (ri2 - rcuti2) |
884 |
< |
vpair = vpair + vterm |
885 |
< |
epot = epot + sw*vterm |
886 |
< |
|
887 |
< |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
888 |
< |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
889 |
< |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
890 |
< |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
891 |
< |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
892 |
< |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
893 |
< |
|
894 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
895 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
896 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
895 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
896 |
|
|
898 |
– |
elseif (summationMethod .eq. REACTION_FIELD) then |
897 |
|
ri2 = riji * riji |
898 |
|
ri3 = ri2 * riji |
899 |
|
|
902 |
– |
pref = pre12 * q_j * mu_i |
900 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
901 |
|
vpair = vpair + vterm |
902 |
|
epot = epot + sw*vterm |
903 |
|
|
904 |
< |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
904 |
> |
dudx = dudx + preSw * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - & |
905 |
|
preRF2*uz_i(1) ) |
906 |
< |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
906 |
> |
dudy = dudy + preSw * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - & |
907 |
|
preRF2*uz_i(2) ) |
908 |
< |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
908 |
> |
dudz = dudz + preSw * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - & |
909 |
|
preRF2*uz_i(3) ) |
910 |
|
|
911 |
< |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
912 |
< |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
913 |
< |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
911 |
> |
duduz_i(1) = duduz_i(1) + preSw * xhat * ( ri2 - preRF2*rij ) |
912 |
> |
duduz_i(2) = duduz_i(2) + preSw * yhat * ( ri2 - preRF2*rij ) |
913 |
> |
duduz_i(3) = duduz_i(3) + preSw * zhat * ( ri2 - preRF2*rij ) |
914 |
|
|
915 |
|
else |
916 |
+ |
! determine inverse r if we are using split dipoles |
917 |
|
if (i_is_SplitDipole) then |
918 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
919 |
|
ri = 1.0_dp / BigR |
922 |
|
ri = riji |
923 |
|
scale = 1.0_dp |
924 |
|
endif |
925 |
< |
|
928 |
< |
ri2 = ri * ri |
929 |
< |
ri3 = ri2 * ri |
925 |
> |
|
926 |
|
sc2 = scale * scale |
927 |
+ |
|
928 |
+ |
if (screeningMethod .eq. DAMPED) then |
929 |
+ |
! assemble the damping variables |
930 |
+ |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
931 |
+ |
c1 = erfcVal*ri |
932 |
+ |
c2 = (-derfcVal + c1)*ri |
933 |
+ |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri |
934 |
+ |
else |
935 |
+ |
c1 = ri |
936 |
+ |
c2 = c1*ri |
937 |
+ |
c3 = 3.0_dp*c2*ri |
938 |
+ |
endif |
939 |
+ |
|
940 |
+ |
c2ri = c2*ri |
941 |
|
|
942 |
< |
pref = pre12 * q_j * mu_i |
943 |
< |
vterm = pref * ct_i * ri2 * scale |
942 |
> |
! calculate the potential |
943 |
> |
pot_term = c2 * scale |
944 |
> |
vterm = pref * ct_i * pot_term |
945 |
|
vpair = vpair + vterm |
946 |
|
epot = epot + sw*vterm |
947 |
+ |
|
948 |
+ |
! calculate derivatives for the forces and torques |
949 |
+ |
dudx = dudx + preSw * ( uz_i(1)*c2ri - ct_i*xhat*sc2*c3 ) |
950 |
+ |
dudy = dudy + preSw * ( uz_i(2)*c2ri - ct_i*yhat*sc2*c3 ) |
951 |
+ |
dudz = dudz + preSw * ( uz_i(3)*c2ri - ct_i*zhat*sc2*c3 ) |
952 |
+ |
|
953 |
+ |
duduz_i(1) = duduz_i(1) + preSw * pot_term * xhat |
954 |
+ |
duduz_i(2) = duduz_i(2) + preSw * pot_term * yhat |
955 |
+ |
duduz_i(3) = duduz_i(3) + preSw * pot_term * zhat |
956 |
|
|
937 |
– |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
938 |
– |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
939 |
– |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
940 |
– |
|
941 |
– |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
942 |
– |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
943 |
– |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
957 |
|
endif |
958 |
|
endif |
959 |
|
|
960 |
|
if (j_is_Dipole) then |
961 |
+ |
! variables used by all methods |
962 |
+ |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
963 |
+ |
pref = pre22 * mu_i * mu_j |
964 |
+ |
preSw = sw*pref |
965 |
|
|
966 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
950 |
< |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
951 |
< |
!!$ |
952 |
< |
!!$ ri2 = riji * riji |
953 |
< |
!!$ ri3 = ri2 * riji |
954 |
< |
!!$ ri4 = ri2 * ri2 |
955 |
< |
!!$ |
956 |
< |
!!$ pref = pre22 * mu_i * mu_j |
957 |
< |
!!$ vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
958 |
< |
!!$ vpair = vpair + vterm |
959 |
< |
!!$ epot = epot + sw*vterm |
960 |
< |
!!$ |
961 |
< |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
962 |
< |
!!$ |
963 |
< |
!!$ dudx = dudx + sw*pref*3.0d0*( & |
964 |
< |
!!$ ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
965 |
< |
!!$ - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) ) |
966 |
< |
!!$ dudy = dudy + sw*pref*3.0d0*( & |
967 |
< |
!!$ ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
968 |
< |
!!$ - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) ) |
969 |
< |
!!$ dudz = dudz + sw*pref*3.0d0*( & |
970 |
< |
!!$ ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
971 |
< |
!!$ - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) ) |
972 |
< |
!!$ |
973 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
974 |
< |
!!$ - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat)) |
975 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
976 |
< |
!!$ - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat)) |
977 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
978 |
< |
!!$ - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat)) |
979 |
< |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
980 |
< |
!!$ - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat)) |
981 |
< |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
982 |
< |
!!$ - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat)) |
983 |
< |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
984 |
< |
!!$ - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat)) |
985 |
< |
|
986 |
< |
elseif (summationMethod .eq. DAMPED_WOLF) then |
987 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
988 |
< |
|
966 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
967 |
|
ri2 = riji * riji |
968 |
|
ri3 = ri2 * riji |
969 |
|
ri4 = ri2 * ri2 |
992 |
– |
sc2 = scale * scale |
993 |
– |
|
994 |
– |
pref = pre22 * mu_i * mu_j |
995 |
– |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j) |
996 |
– |
vpair = vpair + vterm |
997 |
– |
epot = epot + sw*vterm |
998 |
– |
|
999 |
– |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1000 |
– |
|
1001 |
– |
dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1002 |
– |
dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1003 |
– |
dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1004 |
– |
|
1005 |
– |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat) |
1006 |
– |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat) |
1007 |
– |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat) |
1008 |
– |
|
1009 |
– |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat) |
1010 |
– |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat) |
1011 |
– |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat) |
1012 |
– |
|
1013 |
– |
elseif (summationMethod .eq. REACTION_FIELD) then |
1014 |
– |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
970 |
|
|
971 |
< |
ri2 = riji * riji |
1017 |
< |
ri3 = ri2 * riji |
1018 |
< |
ri4 = ri2 * ri2 |
1019 |
< |
|
1020 |
< |
pref = pre22 * mu_i * mu_j |
1021 |
< |
|
1022 |
< |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
971 |
> |
vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - & |
972 |
|
preRF2*ct_ij ) |
973 |
|
vpair = vpair + vterm |
974 |
|
epot = epot + sw*vterm |
975 |
|
|
976 |
< |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
976 |
> |
a1 = 5.0_dp * ct_i * ct_j - ct_ij |
977 |
|
|
978 |
< |
dudx = dudx + sw*pref*3.0d0*ri4 & |
979 |
< |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
980 |
< |
dudy = dudy + sw*pref*3.0d0*ri4 & |
1032 |
< |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1033 |
< |
dudz = dudz + sw*pref*3.0d0*ri4 & |
1034 |
< |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
978 |
> |
dudx = dudx + preSw*3.0_dp*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
979 |
> |
dudy = dudy + preSw*3.0_dp*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
980 |
> |
dudz = dudz + preSw*3.0_dp*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
981 |
|
|
982 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
982 |
> |
duduz_i(1) = duduz_i(1) + preSw*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
983 |
|
- preRF2*uz_j(1)) |
984 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
984 |
> |
duduz_i(2) = duduz_i(2) + preSw*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
985 |
|
- preRF2*uz_j(2)) |
986 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
986 |
> |
duduz_i(3) = duduz_i(3) + preSw*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
987 |
|
- preRF2*uz_j(3)) |
988 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
988 |
> |
duduz_j(1) = duduz_j(1) + preSw*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
989 |
|
- preRF2*uz_i(1)) |
990 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
990 |
> |
duduz_j(2) = duduz_j(2) + preSw*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
991 |
|
- preRF2*uz_i(2)) |
992 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
992 |
> |
duduz_j(3) = duduz_j(3) + preSw*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
993 |
|
- preRF2*uz_i(3)) |
994 |
|
|
995 |
|
else |
1011 |
|
scale = 1.0_dp |
1012 |
|
endif |
1013 |
|
endif |
1014 |
< |
|
1015 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1016 |
< |
|
1017 |
< |
ri2 = ri * ri |
1018 |
< |
ri3 = ri2 * ri |
1019 |
< |
ri4 = ri2 * ri2 |
1014 |
> |
|
1015 |
> |
if (screeningMethod .eq. DAMPED) then |
1016 |
> |
! assemble the damping variables |
1017 |
> |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
1018 |
> |
c1 = erfcVal*ri |
1019 |
> |
c2 = (-derfcVal + c1)*ri |
1020 |
> |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri |
1021 |
> |
c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*ri*ri |
1022 |
> |
else |
1023 |
> |
c1 = ri |
1024 |
> |
c2 = c1*ri |
1025 |
> |
c3 = 3.0_dp*c2*ri |
1026 |
> |
c4 = 5.0_dp*c3*ri*ri |
1027 |
> |
endif |
1028 |
> |
|
1029 |
> |
! precompute variables for convenience |
1030 |
|
sc2 = scale * scale |
1031 |
< |
|
1032 |
< |
pref = pre22 * mu_i * mu_j |
1033 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1031 |
> |
cti3 = ct_i*sc2*c3 |
1032 |
> |
ctj3 = ct_j*sc2*c3 |
1033 |
> |
ctidotj = ct_i * ct_j * sc2 |
1034 |
> |
preSwSc = preSw*scale |
1035 |
> |
c2ri = c2*ri |
1036 |
> |
c3ri = c3*ri |
1037 |
> |
c4rij = c4*rij |
1038 |
> |
|
1039 |
> |
|
1040 |
> |
! calculate the potential |
1041 |
> |
pot_term = (ct_ij*c2ri - ctidotj*c3) |
1042 |
> |
vterm = pref * pot_term |
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*scale & |
1049 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1050 |
< |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
1051 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1052 |
< |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
1053 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1054 |
< |
|
1055 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
1056 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1092 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
1093 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1094 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
1095 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1045 |
> |
|
1046 |
> |
! calculate derivatives for the forces and torques |
1047 |
> |
dudx = dudx + preSwSc * ( ctidotj*xhat*c4rij - & |
1048 |
> |
(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*c3ri ) |
1049 |
> |
dudy = dudy + preSwSc * ( ctidotj*yhat*c4rij - & |
1050 |
> |
(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*c3ri ) |
1051 |
> |
dudz = dudz + preSwSc * ( ctidotj*zhat*c4rij - & |
1052 |
> |
(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*c3ri ) |
1053 |
> |
|
1054 |
> |
duduz_i(1) = duduz_i(1) + preSw * ( uz_j(1)*c2ri - ctj3*xhat ) |
1055 |
> |
duduz_i(2) = duduz_i(2) + preSw * ( uz_j(2)*c2ri - ctj3*yhat ) |
1056 |
> |
duduz_i(3) = duduz_i(3) + preSw * ( uz_j(3)*c2ri - ctj3*zhat ) |
1057 |
|
|
1058 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
1059 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1060 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
1061 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1101 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
1102 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1058 |
> |
duduz_j(1) = duduz_j(1) + preSw * ( uz_i(1)*c2ri - cti3*xhat ) |
1059 |
> |
duduz_j(2) = duduz_j(2) + preSw * ( uz_i(2)*c2ri - cti3*yhat ) |
1060 |
> |
duduz_j(3) = duduz_j(3) + preSw * ( uz_i(3)*c2ri - cti3*zhat ) |
1061 |
> |
|
1062 |
|
endif |
1063 |
|
endif |
1064 |
|
endif |
1065 |
|
|
1066 |
|
if (i_is_Quadrupole) then |
1067 |
|
if (j_is_Charge) then |
1068 |
< |
|
1069 |
< |
ri2 = riji * riji |
1070 |
< |
ri3 = ri2 * riji |
1071 |
< |
ri4 = ri2 * ri2 |
1068 |
> |
if (screeningMethod .eq. DAMPED) then |
1069 |
> |
! assemble the damping variables |
1070 |
> |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
1071 |
> |
c1 = erfcVal*riji |
1072 |
> |
c2 = (-derfcVal + c1)*riji |
1073 |
> |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji |
1074 |
> |
c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji |
1075 |
> |
else |
1076 |
> |
c1 = riji |
1077 |
> |
c2 = c1*riji |
1078 |
> |
c3 = 3.0_dp*c2*riji |
1079 |
> |
c4 = 5.0_dp*c3*riji*riji |
1080 |
> |
endif |
1081 |
> |
|
1082 |
> |
! precompute some variables |
1083 |
|
cx2 = cx_i * cx_i |
1084 |
|
cy2 = cy_i * cy_i |
1085 |
|
cz2 = cz_i * cz_i |
1086 |
+ |
pref = pre14 * q_j * one_third |
1087 |
|
|
1088 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
1089 |
< |
pref = pre14 * q_j / 3.0_dp |
1090 |
< |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1120 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1121 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1122 |
< |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1123 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1124 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1125 |
< |
vpair = vpair + ( vterm1 - vterm2 ) |
1126 |
< |
epot = epot + sw*( vterm1 - vterm2 ) |
1127 |
< |
|
1128 |
< |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1129 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1130 |
< |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1131 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1132 |
< |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1133 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1134 |
< |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1135 |
< |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1136 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1137 |
< |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1138 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1139 |
< |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1140 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1141 |
< |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1142 |
< |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1143 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1144 |
< |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1145 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1146 |
< |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1147 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1148 |
< |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1149 |
< |
|
1150 |
< |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1151 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1152 |
< |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1153 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1154 |
< |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1155 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1156 |
< |
|
1157 |
< |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1158 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1159 |
< |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1160 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1161 |
< |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1162 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1163 |
< |
|
1164 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1165 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1166 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1167 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1168 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1169 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1088 |
> |
! calculate the potential |
1089 |
> |
pot_term = ( qxx_i * (cx2*c3 - c2ri) + qyy_i * (cy2*c3 - c2ri) + & |
1090 |
> |
qzz_i * (cz2*c3 - c2ri) ) |
1091 |
|
|
1092 |
< |
else |
1093 |
< |
pref = pre14 * q_j / 3.0_dp |
1094 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1095 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1096 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1097 |
< |
vpair = vpair + vterm |
1098 |
< |
epot = epot + sw*vterm |
1099 |
< |
|
1100 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1101 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1102 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1103 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1104 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1105 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1106 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1107 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1108 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1109 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1110 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1111 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1112 |
< |
|
1113 |
< |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1114 |
< |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1115 |
< |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1116 |
< |
|
1117 |
< |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1118 |
< |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1119 |
< |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1120 |
< |
|
1121 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1122 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1123 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1124 |
< |
endif |
1092 |
> |
vterm = pref * pot_term |
1093 |
> |
vpair = vpair + vterm |
1094 |
> |
epot = epot + sw*vterm |
1095 |
> |
|
1096 |
> |
! precompute variables for convenience |
1097 |
> |
preSw = sw*pref |
1098 |
> |
c2ri = c2*riji |
1099 |
> |
c3ri = c3*riji |
1100 |
> |
c4rij = c4*rij |
1101 |
> |
xhatdot2 = 2.0_dp*xhat*c3 |
1102 |
> |
yhatdot2 = 2.0_dp*yhat*c3 |
1103 |
> |
zhatdot2 = 2.0_dp*zhat*c3 |
1104 |
> |
xhatc4 = xhat*c4rij |
1105 |
> |
yhatc4 = yhat*c4rij |
1106 |
> |
zhatc4 = zhat*c4rij |
1107 |
> |
|
1108 |
> |
! calculate the derivatives for the forces and torques |
1109 |
> |
dudx = dudx - preSw * ( & |
1110 |
> |
qxx_i*(cx2*xhatc4 - (2.0_dp*cx_i*ux_i(1) + xhat)*c3ri) + & |
1111 |
> |
qyy_i*(cy2*xhatc4 - (2.0_dp*cy_i*uy_i(1) + xhat)*c3ri) + & |
1112 |
> |
qzz_i*(cz2*xhatc4 - (2.0_dp*cz_i*uz_i(1) + xhat)*c3ri) ) |
1113 |
> |
dudy = dudy - preSw * ( & |
1114 |
> |
qxx_i*(cx2*yhatc4 - (2.0_dp*cx_i*ux_i(2) + yhat)*c3ri) + & |
1115 |
> |
qyy_i*(cy2*yhatc4 - (2.0_dp*cy_i*uy_i(2) + yhat)*c3ri) + & |
1116 |
> |
qzz_i*(cz2*yhatc4 - (2.0_dp*cz_i*uz_i(2) + yhat)*c3ri) ) |
1117 |
> |
dudz = dudz - preSw * ( & |
1118 |
> |
qxx_i*(cx2*zhatc4 - (2.0_dp*cx_i*ux_i(3) + zhat)*c3ri) + & |
1119 |
> |
qyy_i*(cy2*zhatc4 - (2.0_dp*cy_i*uy_i(3) + zhat)*c3ri) + & |
1120 |
> |
qzz_i*(cz2*zhatc4 - (2.0_dp*cz_i*uz_i(3) + zhat)*c3ri) ) |
1121 |
> |
|
1122 |
> |
dudux_i(1) = dudux_i(1) + preSw*(qxx_i*cx_i*xhatdot2) |
1123 |
> |
dudux_i(2) = dudux_i(2) + preSw*(qxx_i*cx_i*yhatdot2) |
1124 |
> |
dudux_i(3) = dudux_i(3) + preSw*(qxx_i*cx_i*zhatdot2) |
1125 |
> |
|
1126 |
> |
duduy_i(1) = duduy_i(1) + preSw*(qyy_i*cy_i*xhatdot2) |
1127 |
> |
duduy_i(2) = duduy_i(2) + preSw*(qyy_i*cy_i*yhatdot2) |
1128 |
> |
duduy_i(3) = duduy_i(3) + preSw*(qyy_i*cy_i*zhatdot2) |
1129 |
> |
|
1130 |
> |
duduz_i(1) = duduz_i(1) + preSw*(qzz_i*cz_i*xhatdot2) |
1131 |
> |
duduz_i(2) = duduz_i(2) + preSw*(qzz_i*cz_i*yhatdot2) |
1132 |
> |
duduz_i(3) = duduz_i(3) + preSw*(qzz_i*cz_i*zhatdot2) |
1133 |
|
endif |
1134 |
|
endif |
1135 |
|
|
1136 |
|
|
1137 |
|
if (do_pot) then |
1138 |
|
#ifdef IS_MPI |
1139 |
< |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1140 |
< |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1139 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot |
1140 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot |
1141 |
|
#else |
1142 |
|
pot = pot + epot |
1143 |
|
#endif |
1254 |
|
integer :: atid1 |
1255 |
|
real(kind=dp), dimension(9,nLocal) :: eFrame |
1256 |
|
real(kind=dp), dimension(3,nLocal) :: t |
1257 |
< |
real(kind=dp) :: mu1, c1 |
1257 |
> |
real(kind=dp) :: mu1, chg1 |
1258 |
|
real(kind=dp) :: preVal, epot, mypot |
1259 |
|
real(kind=dp) :: eix, eiy, eiz |
1260 |
|
|
1270 |
|
mu1 = getDipoleMoment(atid1) |
1271 |
|
|
1272 |
|
preVal = pre22 * preRF2 * mu1*mu1 |
1273 |
< |
mypot = mypot - 0.5d0*preVal |
1273 |
> |
mypot = mypot - 0.5_dp*preVal |
1274 |
|
|
1275 |
|
! The self-correction term adds into the reaction field vector |
1276 |
|
|
1290 |
|
|
1291 |
|
endif |
1292 |
|
|
1293 |
< |
elseif (summationMethod .eq. UNDAMPED_WOLF) then |
1293 |
> |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
1294 |
> |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
1295 |
|
if (ElectrostaticMap(atid1)%is_Charge) then |
1296 |
< |
c1 = getCharge(atid1) |
1296 |
> |
chg1 = getCharge(atid1) |
1297 |
|
|
1298 |
< |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1298 |
> |
if (screeningMethod .eq. DAMPED) then |
1299 |
> |
mypot = mypot - (c1c * 0.5_dp + & |
1300 |
> |
dampingAlpha*invRootPi) * chg1 * chg1 |
1301 |
> |
|
1302 |
> |
else |
1303 |
> |
mypot = mypot - (rcuti * 0.5_dp * chg1 * chg1) |
1304 |
> |
|
1305 |
> |
endif |
1306 |
|
endif |
1370 |
– |
|
1371 |
– |
elseif (summationMethod .eq. DAMPED_WOLF) then |
1372 |
– |
if (ElectrostaticMap(atid1)%is_Charge) then |
1373 |
– |
c1 = getCharge(atid1) |
1374 |
– |
|
1375 |
– |
mypot = mypot - (constERFC * rcuti * 0.5_dp + & |
1376 |
– |
dampingAlpha*invRootPi) * c1 * c1 |
1377 |
– |
endif |
1307 |
|
endif |
1308 |
|
|
1309 |
|
return |
1340 |
|
call checkSummationMethod() |
1341 |
|
endif |
1342 |
|
|
1343 |
< |
dudx = 0.0d0 |
1344 |
< |
dudy = 0.0d0 |
1345 |
< |
dudz = 0.0d0 |
1343 |
> |
dudx = zero |
1344 |
> |
dudy = zero |
1345 |
> |
dudz = zero |
1346 |
|
|
1347 |
< |
riji = 1.0d0/rij |
1347 |
> |
riji = 1.0_dp/rij |
1348 |
|
|
1349 |
|
xhat = d(1) * riji |
1350 |
|
yhat = d(2) * riji |
1368 |
|
|
1369 |
|
myPot = myPot + sw*vterm |
1370 |
|
|
1371 |
< |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1371 |
> |
dudr = sw*preVal * 2.0_dp*rfVal*riji |
1372 |
|
|
1373 |
|
dudx = dudx + dudr * xhat |
1374 |
|
dudy = dudy + dudr * yhat |
1389 |
|
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1390 |
|
myPot = myPot + sw*vterm |
1391 |
|
|
1392 |
< |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1392 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
1393 |
|
- preRF2*uz_j(1) ) |
1394 |
< |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1394 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
1395 |
|
- preRF2*uz_j(2) ) |
1396 |
< |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1396 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
1397 |
|
- preRF2*uz_j(3) ) |
1398 |
|
|
1399 |
|
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1415 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1416 |
|
myPot = myPot + sw*vterm |
1417 |
|
|
1418 |
< |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1418 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
1419 |
|
- preRF2*uz_i(1) ) |
1420 |
< |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1420 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
1421 |
|
- preRF2*uz_i(2) ) |
1422 |
< |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1422 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
1423 |
|
- preRF2*uz_i(3) ) |
1424 |
|
|
1425 |
|
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |