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/fScreeningMethod.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. |
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 |
|
logical, save :: haveDampingAlpha = .false. |
95 |
|
real(kind=DP), save :: dielectric = 1.0_DP |
96 |
|
logical, save :: haveDielectric = .false. |
89 |
– |
real(kind=DP), save :: constERFC = 0.0_DP |
97 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
98 |
|
real(kind=dp), save :: rcuti = 0.0_DP |
99 |
|
real(kind=dp), save :: rcuti2 = 0.0_DP |
106 |
|
real(kind=dp), save :: rrfsq = 1.0_DP |
107 |
|
real(kind=dp), save :: preRF = 0.0_DP |
108 |
|
real(kind=dp), save :: preRF2 = 0.0_DP |
109 |
< |
|
110 |
< |
#ifdef __IFC |
109 |
> |
real(kind=dp), save :: f0 = 1.0_DP |
110 |
> |
real(kind=dp), save :: f1 = 1.0_DP |
111 |
> |
real(kind=dp), save :: f2 = 0.0_DP |
112 |
> |
real(kind=dp), save :: f3 = 0.0_DP |
113 |
> |
real(kind=dp), save :: f4 = 0.0_DP |
114 |
> |
real(kind=dp), save :: f0c = 1.0_DP |
115 |
> |
real(kind=dp), save :: f1c = 1.0_DP |
116 |
> |
real(kind=dp), save :: f2c = 0.0_DP |
117 |
> |
real(kind=dp), save :: f3c = 0.0_DP |
118 |
> |
real(kind=dp), save :: f4c = 0.0_DP |
119 |
> |
real(kind=dp), save :: df0 = 0.0_DP |
120 |
> |
type(cubicSpline), save :: f0spline |
121 |
> |
logical, save :: haveElectroSpline = .false. |
122 |
> |
real(kind=dp), save :: one_third = 1.0_DP / 3.0_DP |
123 |
> |
|
124 |
> |
#if defined(__IFC) || defined(__PGI) |
125 |
|
! error function for ifc version > 7. |
126 |
< |
double precision, external :: derfc |
126 |
> |
real(kind=dp), external :: erfc |
127 |
|
#endif |
128 |
|
|
129 |
|
public :: setElectrostaticSummationMethod |
131 |
|
public :: setElectrostaticCutoffRadius |
132 |
|
public :: setDampingAlpha |
133 |
|
public :: setReactionFieldDielectric |
134 |
+ |
public :: buildElectroSpline |
135 |
|
public :: newElectrostaticType |
136 |
|
public :: setCharge |
137 |
|
public :: setDipoleMoment |
144 |
|
public :: self_self |
145 |
|
public :: rf_self_excludes |
146 |
|
|
147 |
+ |
|
148 |
|
type :: Electrostatic |
149 |
|
integer :: c_ident |
150 |
|
logical :: is_Charge = .false. |
160 |
|
|
161 |
|
type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
162 |
|
|
163 |
+ |
logical, save :: hasElectrostaticMap |
164 |
+ |
|
165 |
|
contains |
166 |
|
|
167 |
|
subroutine setElectrostaticSummationMethod(the_ESM) |
184 |
|
real(kind=dp), intent(in) :: thisRcut |
185 |
|
real(kind=dp), intent(in) :: thisRsw |
186 |
|
defaultCutoff = thisRcut |
187 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
188 |
|
rrf = defaultCutoff |
189 |
|
rt = thisRsw |
190 |
|
haveDefaultCutoff = .true. |
193 |
|
subroutine setDampingAlpha(thisAlpha) |
194 |
|
real(kind=dp), intent(in) :: thisAlpha |
195 |
|
dampingAlpha = thisAlpha |
196 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
197 |
|
haveDampingAlpha = .true. |
198 |
|
end subroutine setDampingAlpha |
199 |
|
|
203 |
|
haveDielectric = .true. |
204 |
|
end subroutine setReactionFieldDielectric |
205 |
|
|
206 |
+ |
subroutine buildElectroSpline() |
207 |
+ |
real( kind = dp ), dimension(np) :: xvals, yvals |
208 |
+ |
real( kind = dp ) :: dx, rmin, rval |
209 |
+ |
integer :: i |
210 |
+ |
|
211 |
+ |
rmin = 0.0_dp |
212 |
+ |
|
213 |
+ |
dx = (defaultCutoff-rmin) / dble(np-1) |
214 |
+ |
|
215 |
+ |
do i = 1, np |
216 |
+ |
rval = rmin + dble(i-1)*dx |
217 |
+ |
xvals(i) = rval |
218 |
+ |
yvals(i) = erfc(dampingAlpha*rval) |
219 |
+ |
enddo |
220 |
+ |
|
221 |
+ |
call newSpline(f0spline, xvals, yvals, .true.) |
222 |
+ |
|
223 |
+ |
haveElectroSpline = .true. |
224 |
+ |
end subroutine buildElectroSpline |
225 |
+ |
|
226 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
227 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
228 |
|
|
250 |
|
return |
251 |
|
end if |
252 |
|
|
253 |
< |
if (.not. allocated(ElectrostaticMap)) then |
207 |
< |
allocate(ElectrostaticMap(nAtypes)) |
208 |
< |
endif |
253 |
> |
allocate(ElectrostaticMap(nAtypes)) |
254 |
|
|
255 |
|
end if |
256 |
|
|
268 |
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
269 |
|
ElectrostaticMap(myATID)%is_Tap = is_Tap |
270 |
|
|
271 |
+ |
hasElectrostaticMap = .true. |
272 |
+ |
|
273 |
|
end subroutine newElectrostaticType |
274 |
|
|
275 |
|
subroutine setCharge(c_ident, charge, status) |
281 |
|
status = 0 |
282 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
283 |
|
|
284 |
< |
if (.not.allocated(ElectrostaticMap)) then |
284 |
> |
if (.not.hasElectrostaticMap) then |
285 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!") |
286 |
|
status = -1 |
287 |
|
return |
311 |
|
status = 0 |
312 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
313 |
|
|
314 |
< |
if (.not.allocated(ElectrostaticMap)) then |
314 |
> |
if (.not.hasElectrostaticMap) then |
315 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!") |
316 |
|
status = -1 |
317 |
|
return |
341 |
|
status = 0 |
342 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
343 |
|
|
344 |
< |
if (.not.allocated(ElectrostaticMap)) then |
344 |
> |
if (.not.hasElectrostaticMap) then |
345 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!") |
346 |
|
status = -1 |
347 |
|
return |
371 |
|
status = 0 |
372 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
373 |
|
|
374 |
< |
if (.not.allocated(ElectrostaticMap)) then |
374 |
> |
if (.not.hasElectrostaticMap) then |
375 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!") |
376 |
|
status = -1 |
377 |
|
return |
402 |
|
integer :: localError |
403 |
|
real(kind=dp) :: c |
404 |
|
|
405 |
< |
if (.not.allocated(ElectrostaticMap)) then |
405 |
> |
if (.not.hasElectrostaticMap) then |
406 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
407 |
|
return |
408 |
|
end if |
420 |
|
integer :: localError |
421 |
|
real(kind=dp) :: dm |
422 |
|
|
423 |
< |
if (.not.allocated(ElectrostaticMap)) then |
423 |
> |
if (.not.hasElectrostaticMap) then |
424 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
425 |
|
return |
426 |
|
end if |
439 |
|
call handleError("checkSummationMethod", "no Default Cutoff set!") |
440 |
|
endif |
441 |
|
|
442 |
< |
rcuti = 1.0d0 / defaultCutoff |
442 |
> |
rcuti = 1.0_dp / defaultCutoff |
443 |
|
rcuti2 = rcuti*rcuti |
444 |
|
rcuti3 = rcuti2*rcuti |
445 |
|
rcuti4 = rcuti2*rcuti2 |
453 |
|
call handleError("checkSummationMethod", "no Default Cutoff set!") |
454 |
|
endif |
455 |
|
|
456 |
< |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
457 |
< |
constERFC = derfc(dampingAlpha*defaultCutoff) |
458 |
< |
invRootPi = 0.56418958354775628695d0 |
459 |
< |
alphaPi = 2*dampingAlpha*invRootPi |
460 |
< |
|
456 |
> |
constEXP = exp(-alpha2*defaultCutoff2) |
457 |
> |
invRootPi = 0.56418958354775628695_dp |
458 |
> |
alphaPi = 2.0_dp*dampingAlpha*invRootPi |
459 |
> |
f0c = erfc(dampingAlpha*defaultCutoff) |
460 |
> |
f1c = alphaPi*defaultCutoff*constEXP + f0c |
461 |
> |
f2c = alphaPi*2.0_dp*alpha2*constEXP |
462 |
> |
f3c = alphaPi*2.0_dp*alpha2*constEXP*defaultCutoff2*defaultCutoff |
463 |
|
endif |
464 |
|
|
465 |
|
if (summationMethod .eq. REACTION_FIELD) then |
466 |
|
if (haveDielectric) then |
467 |
|
defaultCutoff2 = defaultCutoff*defaultCutoff |
468 |
< |
preRF = (dielectric-1.0d0) / & |
469 |
< |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
470 |
< |
preRF2 = 2.0d0*preRF |
468 |
> |
preRF = (dielectric-1.0_dp) / & |
469 |
> |
((2.0_dp*dielectric+1.0_dp)*defaultCutoff2*defaultCutoff) |
470 |
> |
preRF2 = 2.0_dp*preRF |
471 |
|
else |
472 |
|
call handleError("checkSummationMethod", "Dielectric not set") |
473 |
|
endif |
474 |
|
|
475 |
|
endif |
476 |
|
|
477 |
+ |
if (.not.haveElectroSpline) then |
478 |
+ |
call buildElectroSpline() |
479 |
+ |
end if |
480 |
+ |
|
481 |
|
summationMethodChecked = .true. |
482 |
|
end subroutine checkSummationMethod |
483 |
|
|
431 |
– |
!!$ |
432 |
– |
!!$ subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
433 |
– |
!!$ vpair, fpair, pot, eFrame, f, t, do_pot) |
434 |
– |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
435 |
– |
vpair, fpair, pot, eFrame, f, t, do_pot, fstrs) |
484 |
|
|
485 |
+ |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
486 |
+ |
vpair, fpair, pot, eFrame, f, t, do_pot) |
487 |
+ |
|
488 |
|
logical, intent(in) :: do_pot |
489 |
|
|
490 |
|
integer, intent(in) :: atom1, atom2 |
491 |
|
integer :: localError |
492 |
|
|
493 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
493 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
494 |
|
real(kind=dp), intent(in), dimension(3) :: d |
495 |
|
real(kind=dp), intent(inout) :: vpair |
496 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
446 |
– |
real(kind=dp), intent(inout), dimension(3) :: fstrs |
497 |
|
|
498 |
|
real( kind = dp ) :: pot |
499 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
516 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
517 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
518 |
|
real (kind=dp) :: cx2, cy2, cz2 |
519 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
519 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
520 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
521 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
522 |
|
real (kind=dp) :: xhat, yhat, zhat |
523 |
|
real (kind=dp) :: dudx, dudy, dudz |
524 |
|
real (kind=dp) :: scale, sc2, bigR |
525 |
< |
real (kind=dp) :: varERFC, varEXP |
526 |
< |
real (kind=dp) :: limScale |
525 |
> |
real (kind=dp) :: varEXP |
526 |
> |
real (kind=dp) :: pot_term |
527 |
|
real (kind=dp) :: preVal, rfVal |
528 |
< |
|
529 |
< |
if (.not.allocated(ElectrostaticMap)) then |
530 |
< |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
531 |
< |
return |
482 |
< |
end if |
528 |
> |
real (kind=dp) :: cti3, ctj3, ctidotj |
529 |
> |
real (kind=dp) :: ri7damp, ri5damp, prei3, prei4 |
530 |
> |
real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2 |
531 |
> |
real (kind=dp) :: xhatdot5, yhatdot5, zhatdot5 |
532 |
|
|
533 |
|
if (.not.summationMethodChecked) then |
534 |
|
call checkSummationMethod() |
542 |
|
me2 = atid(atom2) |
543 |
|
#endif |
544 |
|
|
496 |
– |
!!$ if (rij .ge. defaultCutoff) then |
497 |
– |
!!$ write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw |
498 |
– |
!!$ endif |
499 |
– |
|
545 |
|
!! some variables we'll need independent of electrostatic type: |
546 |
|
|
547 |
< |
riji = 1.0d0 / rij |
547 |
> |
riji = 1.0_dp / rij |
548 |
|
|
549 |
|
xhat = d(1) * riji |
550 |
|
yhat = d(2) * riji |
583 |
|
if (i_is_SplitDipole) then |
584 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
585 |
|
endif |
586 |
< |
|
586 |
> |
duduz_i = zero |
587 |
|
endif |
588 |
|
|
589 |
|
if (i_is_Quadrupole) then |
614 |
|
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
615 |
|
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
616 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
617 |
+ |
dudux_i = zero |
618 |
+ |
duduy_i = zero |
619 |
+ |
duduz_i = zero |
620 |
|
endif |
621 |
|
|
622 |
|
if (j_is_Charge) then |
639 |
|
if (j_is_SplitDipole) then |
640 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
641 |
|
endif |
642 |
+ |
duduz_j = zero |
643 |
|
endif |
644 |
|
|
645 |
|
if (j_is_Quadrupole) then |
670 |
|
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
671 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
672 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
673 |
+ |
dudux_j = zero |
674 |
+ |
duduy_j = zero |
675 |
+ |
duduz_j = zero |
676 |
|
endif |
677 |
|
|
678 |
< |
epot = 0.0_dp |
679 |
< |
dudx = 0.0_dp |
680 |
< |
dudy = 0.0_dp |
681 |
< |
dudz = 0.0_dp |
678 |
> |
epot = zero |
679 |
> |
dudx = zero |
680 |
> |
dudy = zero |
681 |
> |
dudz = zero |
682 |
|
|
631 |
– |
dudux_i = 0.0_dp |
632 |
– |
duduy_i = 0.0_dp |
633 |
– |
duduz_i = 0.0_dp |
634 |
– |
|
635 |
– |
dudux_j = 0.0_dp |
636 |
– |
duduy_j = 0.0_dp |
637 |
– |
duduz_j = 0.0_dp |
638 |
– |
|
683 |
|
if (i_is_Charge) then |
684 |
|
|
685 |
|
if (j_is_Charge) then |
686 |
+ |
if (screeningMethod .eq. DAMPED) then |
687 |
+ |
! assemble the damping variables |
688 |
+ |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
689 |
+ |
f1 = -rij * df0 + f0 |
690 |
+ |
endif |
691 |
|
|
692 |
< |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
692 |
> |
preVal = pre11 * q_i * q_j |
693 |
|
|
694 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
695 |
< |
vpair = vpair + vterm |
647 |
< |
epot = epot + sw*vterm |
694 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
695 |
> |
vterm = preVal * (riji*f0 - rcuti*f0c) |
696 |
|
|
697 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji) |
698 |
< |
|
651 |
< |
dudx = dudx + dudr * xhat |
652 |
< |
dudy = dudy + dudr * yhat |
653 |
< |
dudz = dudz + dudr * zhat |
654 |
< |
|
655 |
< |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
656 |
< |
!!$ varERFC = derfc(dampingAlpha*rij) |
657 |
< |
!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
658 |
< |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
659 |
< |
!!$ vpair = vpair + vterm |
660 |
< |
!!$ epot = epot + sw*vterm |
661 |
< |
!!$ |
662 |
< |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
663 |
< |
!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
664 |
< |
!!$! + alphaPi*constEXP*rcuti)) ) |
665 |
< |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
666 |
< |
!!$ + alphaPi*varEXP*riji) |
667 |
< |
!!$ |
668 |
< |
!!$ dudx = dudx + dudr * xhat |
669 |
< |
!!$ dudy = dudy + dudr * yhat |
670 |
< |
!!$ dudz = dudz + dudr * zhat |
671 |
< |
|
697 |
> |
dudr = -sw * preVal * riji * riji * f1 |
698 |
> |
|
699 |
|
elseif (summationMethod .eq. SHIFTED_FORCE) then |
700 |
< |
vterm = pre11 * q_i * q_j * (riji + rij*rcuti2 - 2.0d0*rcuti) |
701 |
< |
vpair = vpair + vterm |
675 |
< |
epot = epot + sw*vterm |
700 |
> |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
701 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
702 |
|
|
703 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2) |
704 |
< |
|
679 |
< |
dudx = dudx + dudr * xhat |
680 |
< |
dudy = dudy + dudr * yhat |
681 |
< |
dudz = dudz + dudr * zhat |
682 |
< |
|
683 |
< |
!!$ elseif (summationMethod .eq. DAMPED_SHIFTED_FORCE) then |
684 |
< |
!!$ varERFC = derfc(dampingAlpha*rij) |
685 |
< |
!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
686 |
< |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
687 |
< |
!!$ vpair = vpair + vterm |
688 |
< |
!!$ epot = epot + sw*vterm |
689 |
< |
!!$ |
690 |
< |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
691 |
< |
!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
692 |
< |
!!$! + alphaPi*constEXP*rcuti)) ) |
693 |
< |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
694 |
< |
!!$ + alphaPi*varEXP*riji) |
695 |
< |
!!$ |
696 |
< |
!!$ dudx = dudx + dudr * xhat |
697 |
< |
!!$ dudy = dudy + dudr * yhat |
698 |
< |
!!$ dudz = dudz + dudr * zhat |
699 |
< |
|
703 |
> |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
704 |
> |
|
705 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
701 |
– |
preVal = pre11 * q_i * q_j |
706 |
|
rfVal = preRF*rij*rij |
707 |
|
vterm = preVal * ( riji + rfVal ) |
708 |
|
|
709 |
< |
vpair = vpair + vterm |
710 |
< |
epot = epot + sw*vterm |
707 |
< |
|
708 |
< |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
709 |
< |
|
710 |
< |
dudx = dudx + dudr * xhat |
711 |
< |
dudy = dudy + dudr * yhat |
712 |
< |
dudz = dudz + dudr * zhat |
713 |
< |
|
709 |
> |
dudr = sw * preVal * ( 2.0_dp*rfVal - riji )*riji |
710 |
> |
|
711 |
|
else |
712 |
< |
vterm = pre11 * q_i * q_j * riji |
716 |
< |
vpair = vpair + vterm |
717 |
< |
epot = epot + sw*vterm |
712 |
> |
vterm = preVal * riji*f0 |
713 |
|
|
714 |
< |
dudr = - sw * vterm * riji |
715 |
< |
|
721 |
< |
dudx = dudx + dudr * xhat |
722 |
< |
dudy = dudy + dudr * yhat |
723 |
< |
dudz = dudz + dudr * zhat |
724 |
< |
|
714 |
> |
dudr = - sw * preVal * riji*riji*f1 |
715 |
> |
|
716 |
|
endif |
717 |
|
|
718 |
+ |
vpair = vpair + vterm |
719 |
+ |
epot = epot + sw*vterm |
720 |
+ |
|
721 |
+ |
dudx = dudx + dudr * xhat |
722 |
+ |
dudy = dudy + dudr * yhat |
723 |
+ |
dudz = dudz + dudr * zhat |
724 |
+ |
|
725 |
|
endif |
726 |
|
|
727 |
|
if (j_is_Dipole) then |
728 |
+ |
if (screeningMethod .eq. DAMPED) then |
729 |
+ |
! assemble the damping variables |
730 |
+ |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
731 |
+ |
f1 = -rij * df0 + f0 |
732 |
+ |
f3 = -2.0_dp*alpha2*df0*rij*rij*rij |
733 |
+ |
endif |
734 |
|
|
735 |
|
pref = pre12 * q_i * mu_j |
736 |
|
|
733 |
– |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
734 |
– |
!!$ ri2 = riji * riji |
735 |
– |
!!$ ri3 = ri2 * riji |
736 |
– |
!!$ |
737 |
– |
!!$ pref = pre12 * q_i * mu_j |
738 |
– |
!!$ vterm = - pref * ct_j * (ri2 - rcuti2) |
739 |
– |
!!$ vpair = vpair + vterm |
740 |
– |
!!$ epot = epot + sw*vterm |
741 |
– |
!!$ |
742 |
– |
!!$ !! this has a + sign in the () because the rij vector is |
743 |
– |
!!$ !! r_j - r_i and the charge-dipole potential takes the origin |
744 |
– |
!!$ !! as the point dipole, which is atom j in this case. |
745 |
– |
!!$ |
746 |
– |
!!$ dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
747 |
– |
!!$ - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
748 |
– |
!!$ dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
749 |
– |
!!$ - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
750 |
– |
!!$ dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
751 |
– |
!!$ - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
752 |
– |
!!$ |
753 |
– |
!!$ duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
754 |
– |
!!$ duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
755 |
– |
!!$ duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
756 |
– |
!!$ |
757 |
– |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
758 |
– |
|
737 |
|
if (summationMethod .eq. REACTION_FIELD) then |
738 |
|
ri2 = riji * riji |
739 |
|
ri3 = ri2 * riji |
740 |
|
|
763 |
– |
pref = pre12 * q_i * mu_j |
741 |
|
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
742 |
|
vpair = vpair + vterm |
743 |
|
epot = epot + sw*vterm |
744 |
|
|
745 |
< |
!! this has a + sign in the () because the rij vector is |
769 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
770 |
< |
!! as the point dipole, which is atom j in this case. |
771 |
< |
|
772 |
< |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
745 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - & |
746 |
|
preRF2*uz_j(1) ) |
747 |
< |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
747 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - & |
748 |
|
preRF2*uz_j(2) ) |
749 |
< |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
749 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - & |
750 |
|
preRF2*uz_j(3) ) |
751 |
|
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
752 |
|
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
766 |
|
ri3 = ri2 * ri |
767 |
|
sc2 = scale * scale |
768 |
|
|
769 |
< |
pref = pre12 * q_i * mu_j |
770 |
< |
vterm = - pref * ct_j * ri2 * scale |
769 |
> |
pot_term = ri2 * scale * f1 |
770 |
> |
vterm = -pref * ct_j * pot_term |
771 |
|
vpair = vpair + vterm |
772 |
|
epot = epot + sw*vterm |
773 |
|
|
774 |
< |
!! this has a + sign in the () because the rij vector is |
775 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
803 |
< |
!! as the point dipole, which is atom j in this case. |
774 |
> |
prei3 = sw*pref*ri3 |
775 |
> |
ri5damp = 3.0_dp*f1 + f3 |
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 |
777 |
> |
dudx = dudx - prei3 * ( uz_j(1)*f1 - ct_j*xhat*sc2*ri5damp ) |
778 |
> |
dudy = dudy - prei3 * ( uz_j(2)*f1 - ct_j*yhat*sc2*ri5damp ) |
779 |
> |
dudz = dudz - prei3 * ( uz_j(3)*f1 - ct_j*zhat*sc2*ri5damp ) |
780 |
> |
|
781 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat |
782 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat |
783 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat |
784 |
|
|
785 |
|
endif |
786 |
|
endif |
787 |
|
|
788 |
|
if (j_is_Quadrupole) then |
789 |
+ |
if (screeningMethod .eq. DAMPED) then |
790 |
+ |
! assemble the damping variables |
791 |
+ |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
792 |
+ |
f1 = -rij * df0 + f0 |
793 |
+ |
f2 = -2.0_dp*alpha2*df0 |
794 |
+ |
f3 = f2*r2*rij |
795 |
+ |
f4 = 0.4_dp*alpha2*f3*r2 |
796 |
+ |
endif |
797 |
+ |
ri5damp = f1 + f3*one_third |
798 |
+ |
ri7damp = ri5damp + f4 |
799 |
+ |
|
800 |
|
ri2 = riji * riji |
801 |
|
ri3 = ri2 * riji |
819 |
– |
ri4 = ri2 * ri2 |
802 |
|
cx2 = cx_j * cx_j |
803 |
|
cy2 = cy_j * cy_j |
804 |
|
cz2 = cz_j * cz_j |
805 |
|
|
806 |
< |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
807 |
< |
!!$ pref = pre14 * q_i / 3.0_dp |
808 |
< |
!!$ vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
809 |
< |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
810 |
< |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
811 |
< |
!!$ vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
812 |
< |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
813 |
< |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
814 |
< |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
815 |
< |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
816 |
< |
!!$ |
817 |
< |
!!$ dudx = dudx - (5.0_dp * & |
818 |
< |
!!$ (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
819 |
< |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
820 |
< |
!!$ qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
821 |
< |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
822 |
< |
!!$ qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
823 |
< |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
824 |
< |
!!$ qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
825 |
< |
!!$ dudy = dudy - (5.0_dp * & |
826 |
< |
!!$ (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
827 |
< |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
828 |
< |
!!$ qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
829 |
< |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
830 |
< |
!!$ qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
831 |
< |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
832 |
< |
!!$ qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
833 |
< |
!!$ dudz = dudz - (5.0_dp * & |
834 |
< |
!!$ (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
835 |
< |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
836 |
< |
!!$ qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
855 |
< |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
856 |
< |
!!$ qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
857 |
< |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
858 |
< |
!!$ qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
859 |
< |
!!$ |
860 |
< |
!!$ dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
861 |
< |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
862 |
< |
!!$ dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
863 |
< |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
864 |
< |
!!$ dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
865 |
< |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
866 |
< |
!!$ |
867 |
< |
!!$ duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
868 |
< |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
869 |
< |
!!$ duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
870 |
< |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
871 |
< |
!!$ duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
872 |
< |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
873 |
< |
!!$ |
874 |
< |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
875 |
< |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
876 |
< |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
877 |
< |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
878 |
< |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
879 |
< |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
880 |
< |
!!$ |
881 |
< |
!!$ else |
882 |
< |
pref = pre14 * q_i / 3.0_dp |
883 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
884 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
885 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
886 |
< |
vpair = vpair + vterm |
887 |
< |
epot = epot + sw*vterm |
888 |
< |
|
889 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
890 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
891 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
892 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
893 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
894 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
895 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
896 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
897 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
898 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
899 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
900 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
901 |
< |
|
902 |
< |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
903 |
< |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
904 |
< |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
905 |
< |
|
906 |
< |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
907 |
< |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
908 |
< |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
909 |
< |
|
910 |
< |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
911 |
< |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
912 |
< |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
806 |
> |
pref = pre14 * q_i * one_third |
807 |
> |
|
808 |
> |
pot_term = ri3*( qxx_j*(3.0_dp*cx2*ri5damp - f1) + & |
809 |
> |
qyy_j*(3.0_dp*cy2*ri5damp - f1) + & |
810 |
> |
qzz_j*(3.0_dp*cz2*ri5damp - f1) ) |
811 |
> |
vterm = pref * pot_term |
812 |
> |
vpair = vpair + vterm |
813 |
> |
epot = epot + sw*vterm |
814 |
> |
|
815 |
> |
! precompute variables for convenience (and obfuscation unfortunatly) |
816 |
> |
prei3 = 3.0_dp*sw*pref*ri3 |
817 |
> |
prei4 = prei3*riji |
818 |
> |
xhatdot2 = xhat*2.0_dp * ri5damp |
819 |
> |
yhatdot2 = yhat*2.0_dp * ri5damp |
820 |
> |
zhatdot2 = zhat*2.0_dp * ri5damp |
821 |
> |
xhatdot5 = xhat*5.0_dp * ri7damp |
822 |
> |
yhatdot5 = yhat*5.0_dp * ri7damp |
823 |
> |
zhatdot5 = zhat*5.0_dp * ri7damp |
824 |
> |
|
825 |
> |
dudx = dudx - prei4 * ( & |
826 |
> |
qxx_j*(cx2*xhatdot5 - (2.0_dp*cx_j*ux_j(1) + xhat)*ri5damp) + & |
827 |
> |
qyy_j*(cy2*xhatdot5 - (2.0_dp*cy_j*uy_j(1) + xhat)*ri5damp) + & |
828 |
> |
qzz_j*(cz2*xhatdot5 - (2.0_dp*cz_j*uz_j(1) + xhat)*ri5damp) ) |
829 |
> |
dudy = dudy - prei4 * ( & |
830 |
> |
qxx_j*(cx2*yhatdot5 - (2.0_dp*cx_j*ux_j(2) + yhat)*ri5damp) + & |
831 |
> |
qyy_j*(cy2*yhatdot5 - (2.0_dp*cy_j*uy_j(2) + yhat)*ri5damp) + & |
832 |
> |
qzz_j*(cz2*yhatdot5 - (2.0_dp*cz_j*uz_j(2) + yhat)*ri5damp) ) |
833 |
> |
dudz = dudz - prei4 * ( & |
834 |
> |
qxx_j*(cx2*zhatdot5 - (2.0_dp*cx_j*ux_j(3) + zhat)*ri5damp) + & |
835 |
> |
qyy_j*(cy2*zhatdot5 - (2.0_dp*cy_j*uy_j(3) + zhat)*ri5damp) + & |
836 |
> |
qzz_j*(cz2*zhatdot5 - (2.0_dp*cz_j*uz_j(3) + zhat)*ri5damp) ) |
837 |
|
|
838 |
< |
!!$ endif |
838 |
> |
dudux_j(1) = dudux_j(1) + prei3*(qxx_j*cx_j*xhatdot2) |
839 |
> |
dudux_j(2) = dudux_j(2) + prei3*(qxx_j*cx_j*yhatdot2) |
840 |
> |
dudux_j(3) = dudux_j(3) + prei3*(qxx_j*cx_j*zhatdot2) |
841 |
> |
|
842 |
> |
duduy_j(1) = duduy_j(1) + prei3*(qyy_j*cy_j*xhatdot2) |
843 |
> |
duduy_j(2) = duduy_j(2) + prei3*(qyy_j*cy_j*yhatdot2) |
844 |
> |
duduy_j(3) = duduy_j(3) + prei3*(qyy_j*cy_j*zhatdot2) |
845 |
> |
|
846 |
> |
duduz_j(1) = duduz_j(1) + prei3*(qzz_j*cz_j*xhatdot2) |
847 |
> |
duduz_j(2) = duduz_j(2) + prei3*(qzz_j*cz_j*yhatdot2) |
848 |
> |
duduz_j(3) = duduz_j(3) + prei3*(qzz_j*cz_j*zhatdot2) |
849 |
> |
|
850 |
> |
|
851 |
|
endif |
852 |
|
endif |
853 |
< |
|
853 |
> |
|
854 |
|
if (i_is_Dipole) then |
855 |
|
|
856 |
|
if (j_is_Charge) then |
857 |
+ |
if (screeningMethod .eq. DAMPED) then |
858 |
+ |
! assemble the damping variables |
859 |
+ |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
860 |
+ |
f1 = -rij * df0 + f0 |
861 |
+ |
f3 = -2.0_dp*alpha2*df0*r2*rij |
862 |
+ |
endif |
863 |
|
|
864 |
|
pref = pre12 * q_j * mu_i |
865 |
|
|
924 |
– |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
925 |
– |
!!$ ri2 = riji * riji |
926 |
– |
!!$ ri3 = ri2 * riji |
927 |
– |
!!$ |
928 |
– |
!!$ pref = pre12 * q_j * mu_i |
929 |
– |
!!$ vterm = pref * ct_i * (ri2 - rcuti2) |
930 |
– |
!!$ vpair = vpair + vterm |
931 |
– |
!!$ epot = epot + sw*vterm |
932 |
– |
!!$ |
933 |
– |
!!$ dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
934 |
– |
!!$ - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
935 |
– |
!!$ dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
936 |
– |
!!$ - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
937 |
– |
!!$ dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
938 |
– |
!!$ - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
939 |
– |
!!$ |
940 |
– |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
941 |
– |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
942 |
– |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
943 |
– |
!!$ |
944 |
– |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
866 |
|
if (summationMethod .eq. REACTION_FIELD) then |
867 |
+ |
|
868 |
|
ri2 = riji * riji |
869 |
|
ri3 = ri2 * riji |
870 |
|
|
949 |
– |
pref = pre12 * q_j * mu_i |
871 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
872 |
|
vpair = vpair + vterm |
873 |
|
epot = epot + sw*vterm |
874 |
|
|
875 |
< |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
875 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - & |
876 |
|
preRF2*uz_i(1) ) |
877 |
< |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
877 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - & |
878 |
|
preRF2*uz_i(2) ) |
879 |
< |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
879 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - & |
880 |
|
preRF2*uz_i(3) ) |
881 |
|
|
882 |
|
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
897 |
|
ri3 = ri2 * ri |
898 |
|
sc2 = scale * scale |
899 |
|
|
900 |
< |
pref = pre12 * q_j * mu_i |
901 |
< |
vterm = pref * ct_i * ri2 * scale |
900 |
> |
pot_term = ri2 * f1 * scale |
901 |
> |
vterm = pref * ct_i * pot_term |
902 |
|
vpair = vpair + vterm |
903 |
|
epot = epot + sw*vterm |
904 |
|
|
905 |
< |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
906 |
< |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
986 |
< |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
905 |
> |
prei3 = sw*pref*ri3 |
906 |
> |
ri5damp = 3.0_dp*f1 + f3 |
907 |
|
|
908 |
< |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
909 |
< |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
910 |
< |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
908 |
> |
dudx = dudx + prei3 * ( uz_i(1)*f1 - ct_i*xhat*sc2*ri5damp ) |
909 |
> |
dudy = dudy + prei3 * ( uz_i(2)*f1 - ct_i*yhat*sc2*ri5damp ) |
910 |
> |
dudz = dudz + prei3 * ( uz_i(3)*f1 - ct_i*zhat*sc2*ri5damp ) |
911 |
> |
|
912 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat |
913 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat |
914 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat |
915 |
> |
|
916 |
|
endif |
917 |
|
endif |
918 |
|
|
919 |
|
if (j_is_Dipole) then |
920 |
+ |
!!$ if (screeningMethod .eq. DAMPED) then |
921 |
+ |
!!$ ! assemble the damping variables |
922 |
+ |
!!$ call lookupUniformSpline1d(f0spline, rij, f0, df0) |
923 |
+ |
!!$ f1 = -rij * df0 + f0 |
924 |
+ |
!!$ f2 = -2.0_dp*alpha2*df0 |
925 |
+ |
!!$ f3 = f2*r2*rij |
926 |
+ |
!!$ f4 = 0.4_dp*alpha2*f3*r2 |
927 |
+ |
!!$ endif |
928 |
|
|
929 |
< |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
930 |
< |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
931 |
< |
!!$ |
932 |
< |
!!$ ri2 = riji * riji |
933 |
< |
!!$ ri3 = ri2 * riji |
934 |
< |
!!$ ri4 = ri2 * ri2 |
935 |
< |
!!$ |
1003 |
< |
!!$ pref = pre22 * mu_i * mu_j |
1004 |
< |
!!$ vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
1005 |
< |
!!$ vpair = vpair + vterm |
1006 |
< |
!!$ epot = epot + sw*vterm |
1007 |
< |
!!$ |
1008 |
< |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1009 |
< |
!!$ |
1010 |
< |
!!$ dudx = dudx + sw*pref*3.0d0*( & |
1011 |
< |
!!$ ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
1012 |
< |
!!$ - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) ) |
1013 |
< |
!!$ dudy = dudy + sw*pref*3.0d0*( & |
1014 |
< |
!!$ ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
1015 |
< |
!!$ - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) ) |
1016 |
< |
!!$ dudz = dudz + sw*pref*3.0d0*( & |
1017 |
< |
!!$ ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
1018 |
< |
!!$ - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) ) |
1019 |
< |
!!$ |
1020 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1021 |
< |
!!$ - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat)) |
1022 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1023 |
< |
!!$ - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat)) |
1024 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1025 |
< |
!!$ - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat)) |
1026 |
< |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1027 |
< |
!!$ - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat)) |
1028 |
< |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1029 |
< |
!!$ - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat)) |
1030 |
< |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1031 |
< |
!!$ - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat)) |
1032 |
< |
!!$ |
1033 |
< |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1034 |
< |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1035 |
< |
!!$ |
1036 |
< |
!!$ ri2 = riji * riji |
1037 |
< |
!!$ ri3 = ri2 * riji |
1038 |
< |
!!$ ri4 = ri2 * ri2 |
1039 |
< |
!!$ sc2 = scale * scale |
1040 |
< |
!!$ |
1041 |
< |
!!$ pref = pre22 * mu_i * mu_j |
1042 |
< |
!!$ vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j) |
1043 |
< |
!!$ vpair = vpair + vterm |
1044 |
< |
!!$ epot = epot + sw*vterm |
1045 |
< |
!!$ |
1046 |
< |
!!$ a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1047 |
< |
!!$ |
1048 |
< |
!!$ dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1049 |
< |
!!$ dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1050 |
< |
!!$ dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1051 |
< |
!!$ |
1052 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat) |
1053 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat) |
1054 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat) |
1055 |
< |
!!$ |
1056 |
< |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat) |
1057 |
< |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat) |
1058 |
< |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat) |
1059 |
< |
!!$ |
1060 |
< |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
1061 |
< |
if (summationMethod .eq. REACTION_FIELD) then |
1062 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
929 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
930 |
> |
|
931 |
> |
ri2 = riji * riji |
932 |
> |
ri3 = ri2 * riji |
933 |
> |
ri4 = ri2 * ri2 |
934 |
> |
|
935 |
> |
pref = pre22 * mu_i * mu_j |
936 |
|
|
937 |
< |
ri2 = riji * riji |
938 |
< |
ri3 = ri2 * riji |
1066 |
< |
ri4 = ri2 * ri2 |
1067 |
< |
|
1068 |
< |
pref = pre22 * mu_i * mu_j |
1069 |
< |
|
1070 |
< |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
937 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
938 |
> |
vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - & |
939 |
|
preRF2*ct_ij ) |
940 |
|
vpair = vpair + vterm |
941 |
|
epot = epot + sw*vterm |
942 |
|
|
943 |
< |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
943 |
> |
a1 = 5.0_dp * ct_i * ct_j - ct_ij |
944 |
|
|
945 |
< |
dudx = dudx + sw*pref*3.0d0*ri4 & |
945 |
> |
dudx = dudx + sw*pref*3.0_dp*ri4 & |
946 |
|
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
947 |
< |
dudy = dudy + sw*pref*3.0d0*ri4 & |
947 |
> |
dudy = dudy + sw*pref*3.0_dp*ri4 & |
948 |
|
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
949 |
< |
dudz = dudz + sw*pref*3.0d0*ri4 & |
949 |
> |
dudz = dudz + sw*pref*3.0_dp*ri4 & |
950 |
|
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
951 |
|
|
952 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
952 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
953 |
|
- preRF2*uz_j(1)) |
954 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
954 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
955 |
|
- preRF2*uz_j(2)) |
956 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
956 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
957 |
|
- preRF2*uz_j(3)) |
958 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
958 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
959 |
|
- preRF2*uz_i(1)) |
960 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
960 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
961 |
|
- preRF2*uz_i(2)) |
962 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
962 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
963 |
|
- preRF2*uz_i(3)) |
964 |
|
|
965 |
|
else |
982 |
|
endif |
983 |
|
endif |
984 |
|
|
1117 |
– |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1118 |
– |
|
1119 |
– |
ri2 = ri * ri |
1120 |
– |
ri3 = ri2 * ri |
1121 |
– |
ri4 = ri2 * ri2 |
985 |
|
sc2 = scale * scale |
986 |
< |
|
987 |
< |
pref = pre22 * mu_i * mu_j |
988 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
986 |
> |
|
987 |
> |
pot_term = (ct_ij - 3.0_dp * ct_i * ct_j * sc2) |
988 |
> |
!!$ vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j * sc2)*f2 ) |
989 |
> |
vterm = pref * ri3 * pot_term |
990 |
|
vpair = vpair + vterm |
991 |
|
epot = epot + sw*vterm |
992 |
|
|
993 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
993 |
> |
! precompute variables for convenience (and obfuscation |
994 |
> |
! unfortunatly) |
995 |
> |
!!$ ri5damp = f1 + f3*one_third |
996 |
> |
!!$ ri7damp = 5.0_dp*(ri5damp + f4) |
997 |
> |
prei3 = sw*pref*ri3 |
998 |
> |
prei4 = 3.0_dp*sw*pref*ri4*scale |
999 |
> |
!!$ cti3 = 3.0_dp*ct_i*sc2*ri5damp |
1000 |
> |
!!$ ctj3 = 3.0_dp*ct_j*sc2*ri5damp |
1001 |
> |
cti3 = 3.0_dp*ct_i*sc2 |
1002 |
> |
ctj3 = 3.0_dp*ct_j*sc2 |
1003 |
> |
ctidotj = ct_i * ct_j * sc2 |
1004 |
> |
|
1005 |
> |
dudx = dudx + prei4 * ( 5.0_dp*ctidotj*xhat - & |
1006 |
> |
(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat) ) |
1007 |
> |
dudy = dudy + prei4 * ( 5.0_dp*ctidotj*yhat - & |
1008 |
> |
(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat) ) |
1009 |
> |
dudz = dudz + prei4 * ( 5.0_dp*ctidotj*zhat - & |
1010 |
> |
(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat) ) |
1011 |
> |
|
1012 |
> |
duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1) - ctj3*xhat ) |
1013 |
> |
duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2) - ctj3*yhat ) |
1014 |
> |
duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3) - ctj3*zhat ) |
1015 |
|
|
1016 |
< |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
1017 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1018 |
< |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
1019 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1020 |
< |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
1021 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1022 |
< |
|
1023 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
1024 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1025 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
1026 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1027 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
1028 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1029 |
< |
|
1030 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
1031 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1032 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
1033 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1034 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
1150 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1016 |
> |
duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1) - cti3*xhat ) |
1017 |
> |
duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2) - cti3*yhat ) |
1018 |
> |
duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3) - cti3*zhat ) |
1019 |
> |
|
1020 |
> |
!!$ dudx = dudx + prei4 * ( ctidotj*xhat*ri7damp - & |
1021 |
> |
!!$ (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*ri5damp ) |
1022 |
> |
!!$ dudy = dudy + prei4 * ( ctidotj*yhat*ri7damp - & |
1023 |
> |
!!$ (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*ri5damp ) |
1024 |
> |
!!$ dudz = dudz + prei4 * ( ctidotj*zhat*ri7damp - & |
1025 |
> |
!!$ (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*ri5damp ) |
1026 |
> |
!!$ |
1027 |
> |
!!$ duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1)*f1 - ctj3*xhat ) |
1028 |
> |
!!$ duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2)*f1 - ctj3*yhat ) |
1029 |
> |
!!$ duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3)*f1 - ctj3*zhat ) |
1030 |
> |
!!$ |
1031 |
> |
!!$ duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1)*f1 - cti3*xhat ) |
1032 |
> |
!!$ duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2)*f1 - cti3*yhat ) |
1033 |
> |
!!$ duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3)*f1 - cti3*zhat ) |
1034 |
> |
|
1035 |
|
endif |
1036 |
|
endif |
1037 |
|
endif |
1038 |
|
|
1039 |
|
if (i_is_Quadrupole) then |
1040 |
|
if (j_is_Charge) then |
1041 |
+ |
if (screeningMethod .eq. DAMPED) then |
1042 |
+ |
! assemble the damping variables |
1043 |
+ |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
1044 |
+ |
f1 = -rij * df0 + f0 |
1045 |
+ |
f2 = -2.0_dp*alpha2*df0 |
1046 |
+ |
f3 = f2*r2*rij |
1047 |
+ |
f4 = 0.4_dp*alpha2*f3*r2 |
1048 |
+ |
endif |
1049 |
+ |
ri5damp = f1 + f3*one_third |
1050 |
+ |
ri7damp = ri5damp + f4 |
1051 |
|
|
1052 |
|
ri2 = riji * riji |
1053 |
|
ri3 = ri2 * riji |
1056 |
|
cy2 = cy_i * cy_i |
1057 |
|
cz2 = cz_i * cz_i |
1058 |
|
|
1059 |
< |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
1060 |
< |
!!$ pref = pre14 * q_j / 3.0_dp |
1061 |
< |
!!$ vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1062 |
< |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1063 |
< |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1064 |
< |
!!$ vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1065 |
< |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1066 |
< |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1067 |
< |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
1068 |
< |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
1069 |
< |
!!$ |
1070 |
< |
!!$ dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1071 |
< |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1072 |
< |
!!$ qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1073 |
< |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1074 |
< |
!!$ qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1075 |
< |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1076 |
< |
!!$ qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1077 |
< |
!!$ dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1078 |
< |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1079 |
< |
!!$ qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1080 |
< |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1081 |
< |
!!$ qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1082 |
< |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1083 |
< |
!!$ qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1084 |
< |
!!$ dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1085 |
< |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1086 |
< |
!!$ qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1087 |
< |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1088 |
< |
!!$ qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1089 |
< |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1090 |
< |
!!$ qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1091 |
< |
!!$ |
1092 |
< |
!!$ dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1093 |
< |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1094 |
< |
!!$ dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1095 |
< |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1096 |
< |
!!$ dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1097 |
< |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1098 |
< |
!!$ |
1099 |
< |
!!$ duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1100 |
< |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1101 |
< |
!!$ duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1102 |
< |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1209 |
< |
!!$ duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1210 |
< |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1211 |
< |
!!$ |
1212 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1213 |
< |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1214 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1215 |
< |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1216 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1217 |
< |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1218 |
< |
!!$ |
1219 |
< |
!!$ else |
1220 |
< |
pref = pre14 * q_j / 3.0_dp |
1221 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1222 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1223 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1224 |
< |
vpair = vpair + vterm |
1225 |
< |
epot = epot + sw*vterm |
1226 |
< |
|
1227 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1228 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1229 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1230 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1231 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1232 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1233 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1234 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1235 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1236 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1237 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1238 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1239 |
< |
|
1240 |
< |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1241 |
< |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1242 |
< |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1243 |
< |
|
1244 |
< |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1245 |
< |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1246 |
< |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1247 |
< |
|
1248 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1249 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1250 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1251 |
< |
!!$ endif |
1059 |
> |
pref = pre14 * q_j * one_third |
1060 |
> |
|
1061 |
> |
pot_term = ri3 * ( qxx_i * (3.0_dp*cx2*ri5damp - f1) + & |
1062 |
> |
qyy_i * (3.0_dp*cy2*ri5damp - f1) + & |
1063 |
> |
qzz_i * (3.0_dp*cz2*ri5damp - f1) ) |
1064 |
> |
|
1065 |
> |
vterm = pref * pot_term |
1066 |
> |
vpair = vpair + vterm |
1067 |
> |
epot = epot + sw*vterm |
1068 |
> |
|
1069 |
> |
! precompute variables for convenience (and obfuscation unfortunatly) |
1070 |
> |
prei3 = 3.0_dp*sw*pref*ri3 |
1071 |
> |
prei4 = prei3*riji |
1072 |
> |
xhatdot2 = xhat*2.0_dp * ri5damp |
1073 |
> |
yhatdot2 = yhat*2.0_dp * ri5damp |
1074 |
> |
zhatdot2 = zhat*2.0_dp * ri5damp |
1075 |
> |
xhatdot5 = xhat*5.0_dp * ri7damp |
1076 |
> |
yhatdot5 = yhat*5.0_dp * ri7damp |
1077 |
> |
zhatdot5 = zhat*5.0_dp * ri7damp |
1078 |
> |
|
1079 |
> |
dudx = dudx - prei4 * ( & |
1080 |
> |
qxx_i*(cx2*xhatdot5 - (2.0_dp*cx_i*ux_i(1) + xhat)*ri5damp) + & |
1081 |
> |
qyy_i*(cy2*xhatdot5 - (2.0_dp*cy_i*uy_i(1) + xhat)*ri5damp) + & |
1082 |
> |
qzz_i*(cz2*xhatdot5 - (2.0_dp*cz_i*uz_i(1) + xhat)*ri5damp) ) |
1083 |
> |
dudy = dudy - prei4 * ( & |
1084 |
> |
qxx_i*(cx2*yhatdot5 - (2.0_dp*cx_i*ux_i(2) + yhat)*ri5damp) + & |
1085 |
> |
qyy_i*(cy2*yhatdot5 - (2.0_dp*cy_i*uy_i(2) + yhat)*ri5damp) + & |
1086 |
> |
qzz_i*(cz2*yhatdot5 - (2.0_dp*cz_i*uz_i(2) + yhat)*ri5damp) ) |
1087 |
> |
dudz = dudz - prei4 * ( & |
1088 |
> |
qxx_i*(cx2*zhatdot5 - (2.0_dp*cx_i*ux_i(3) + zhat)*ri5damp) + & |
1089 |
> |
qyy_i*(cy2*zhatdot5 - (2.0_dp*cy_i*uy_i(3) + zhat)*ri5damp) + & |
1090 |
> |
qzz_i*(cz2*zhatdot5 - (2.0_dp*cz_i*uz_i(3) + zhat)*ri5damp) ) |
1091 |
> |
|
1092 |
> |
dudux_i(1) = dudux_i(1) + prei3*(qxx_i*cx_i*xhatdot2) |
1093 |
> |
dudux_i(2) = dudux_i(2) + prei3*(qxx_i*cx_i*yhatdot2) |
1094 |
> |
dudux_i(3) = dudux_i(3) + prei3*(qxx_i*cx_i*zhatdot2) |
1095 |
> |
|
1096 |
> |
duduy_i(1) = duduy_i(1) + prei3*(qyy_i*cy_i*xhatdot2) |
1097 |
> |
duduy_i(2) = duduy_i(2) + prei3*(qyy_i*cy_i*yhatdot2) |
1098 |
> |
duduy_i(3) = duduy_i(3) + prei3*(qyy_i*cy_i*zhatdot2) |
1099 |
> |
|
1100 |
> |
duduz_i(1) = duduz_i(1) + prei3*(qzz_i*cz_i*xhatdot2) |
1101 |
> |
duduz_i(2) = duduz_i(2) + prei3*(qzz_i*cz_i*yhatdot2) |
1102 |
> |
duduz_i(3) = duduz_i(3) + prei3*(qzz_i*cz_i*zhatdot2) |
1103 |
|
endif |
1104 |
|
endif |
1105 |
|
|
1106 |
|
|
1107 |
|
if (do_pot) then |
1108 |
|
#ifdef IS_MPI |
1109 |
< |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1110 |
< |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1109 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot |
1110 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot |
1111 |
|
#else |
1112 |
|
pot = pot + epot |
1113 |
|
#endif |
1240 |
|
mu1 = getDipoleMoment(atid1) |
1241 |
|
|
1242 |
|
preVal = pre22 * preRF2 * mu1*mu1 |
1243 |
< |
mypot = mypot - 0.5d0*preVal |
1243 |
> |
mypot = mypot - 0.5_dp*preVal |
1244 |
|
|
1245 |
|
! The self-correction term adds into the reaction field vector |
1246 |
|
|
1260 |
|
|
1261 |
|
endif |
1262 |
|
|
1263 |
< |
!!$ elseif (summationMethod .eq. UNDAMPED_WOLF) then |
1264 |
< |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1265 |
< |
!!$ c1 = getCharge(atid1) |
1266 |
< |
!!$ |
1267 |
< |
!!$ mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1268 |
< |
!!$ endif |
1269 |
< |
!!$ |
1270 |
< |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1271 |
< |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1272 |
< |
!!$ c1 = getCharge(atid1) |
1273 |
< |
!!$ |
1274 |
< |
!!$ mypot = mypot - (constERFC * rcuti * 0.5_dp + & |
1275 |
< |
!!$ dampingAlpha*invRootPi) * c1 * c1 |
1276 |
< |
!!$ endif |
1263 |
> |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
1264 |
> |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
1265 |
> |
if (ElectrostaticMap(atid1)%is_Charge) then |
1266 |
> |
c1 = getCharge(atid1) |
1267 |
> |
|
1268 |
> |
if (screeningMethod .eq. DAMPED) then |
1269 |
> |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1270 |
> |
dampingAlpha*invRootPi) * c1 * c1 |
1271 |
> |
|
1272 |
> |
else |
1273 |
> |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1274 |
> |
|
1275 |
> |
endif |
1276 |
> |
endif |
1277 |
|
endif |
1278 |
|
|
1279 |
|
return |
1310 |
|
call checkSummationMethod() |
1311 |
|
endif |
1312 |
|
|
1313 |
< |
dudx = 0.0d0 |
1314 |
< |
dudy = 0.0d0 |
1315 |
< |
dudz = 0.0d0 |
1313 |
> |
dudx = zero |
1314 |
> |
dudy = zero |
1315 |
> |
dudz = zero |
1316 |
|
|
1317 |
< |
riji = 1.0d0/rij |
1317 |
> |
riji = 1.0_dp/rij |
1318 |
|
|
1319 |
|
xhat = d(1) * riji |
1320 |
|
yhat = d(2) * riji |
1338 |
|
|
1339 |
|
myPot = myPot + sw*vterm |
1340 |
|
|
1341 |
< |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1341 |
> |
dudr = sw*preVal * 2.0_dp*rfVal*riji |
1342 |
|
|
1343 |
|
dudx = dudx + dudr * xhat |
1344 |
|
dudy = dudy + dudr * yhat |
1359 |
|
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1360 |
|
myPot = myPot + sw*vterm |
1361 |
|
|
1362 |
< |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1362 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
1363 |
|
- preRF2*uz_j(1) ) |
1364 |
< |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1364 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
1365 |
|
- preRF2*uz_j(2) ) |
1366 |
< |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1366 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
1367 |
|
- preRF2*uz_j(3) ) |
1368 |
|
|
1369 |
|
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1385 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1386 |
|
myPot = myPot + sw*vterm |
1387 |
|
|
1388 |
< |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1388 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
1389 |
|
- preRF2*uz_i(1) ) |
1390 |
< |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1390 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
1391 |
|
- preRF2*uz_i(2) ) |
1392 |
< |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1392 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
1393 |
|
- preRF2*uz_i(3) ) |
1394 |
|
|
1395 |
|
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |