| 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 |
> |
!! conversions for the simulation box dipole moment |
| 82 |
> |
real(kind=dp), parameter :: chargeToC = 1.60217733e-19_dp |
| 83 |
> |
real(kind=dp), parameter :: angstromToM = 1.0e-10_dp |
| 84 |
> |
real(kind=dp), parameter :: debyeToCm = 3.33564095198e-30_dp |
| 85 |
> |
|
| 86 |
> |
!! number of points for electrostatic splines |
| 87 |
> |
integer, parameter :: np = 100 |
| 88 |
> |
|
| 89 |
> |
!! variables to handle different summation methods for long-range |
| 90 |
> |
!! electrostatics: |
| 91 |
|
integer, save :: summationMethod = NONE |
| 92 |
+ |
integer, save :: screeningMethod = UNDAMPED |
| 93 |
|
logical, save :: summationMethodChecked = .false. |
| 94 |
|
real(kind=DP), save :: defaultCutoff = 0.0_DP |
| 95 |
|
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
| 96 |
|
logical, save :: haveDefaultCutoff = .false. |
| 97 |
|
real(kind=DP), save :: dampingAlpha = 0.0_DP |
| 98 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
| 99 |
+ |
real(kind=DP), save :: alpha4 = 0.0_DP |
| 100 |
+ |
real(kind=DP), save :: alpha6 = 0.0_DP |
| 101 |
+ |
real(kind=DP), save :: alpha8 = 0.0_DP |
| 102 |
|
logical, save :: haveDampingAlpha = .false. |
| 103 |
|
real(kind=DP), save :: dielectric = 1.0_DP |
| 104 |
|
logical, save :: haveDielectric = .false. |
| 87 |
– |
real(kind=DP), save :: constERFC = 0.0_DP |
| 105 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
| 106 |
|
real(kind=dp), save :: rcuti = 0.0_DP |
| 107 |
|
real(kind=dp), save :: rcuti2 = 0.0_DP |
| 114 |
|
real(kind=dp), save :: rrfsq = 1.0_DP |
| 115 |
|
real(kind=dp), save :: preRF = 0.0_DP |
| 116 |
|
real(kind=dp), save :: preRF2 = 0.0_DP |
| 117 |
< |
|
| 118 |
< |
#ifdef __IFC |
| 117 |
> |
real(kind=dp), save :: erfcVal = 1.0_DP |
| 118 |
> |
real(kind=dp), save :: derfcVal = 0.0_DP |
| 119 |
> |
type(cubicSpline), save :: erfcSpline |
| 120 |
> |
logical, save :: haveElectroSpline = .false. |
| 121 |
> |
real(kind=dp), save :: c1 = 1.0_DP |
| 122 |
> |
real(kind=dp), save :: c2 = 1.0_DP |
| 123 |
> |
real(kind=dp), save :: c3 = 0.0_DP |
| 124 |
> |
real(kind=dp), save :: c4 = 0.0_DP |
| 125 |
> |
real(kind=dp), save :: c5 = 0.0_DP |
| 126 |
> |
real(kind=dp), save :: c6 = 0.0_DP |
| 127 |
> |
real(kind=dp), save :: c1c = 1.0_DP |
| 128 |
> |
real(kind=dp), save :: c2c = 1.0_DP |
| 129 |
> |
real(kind=dp), save :: c3c = 0.0_DP |
| 130 |
> |
real(kind=dp), save :: c4c = 0.0_DP |
| 131 |
> |
real(kind=dp), save :: c5c = 0.0_DP |
| 132 |
> |
real(kind=dp), save :: c6c = 0.0_DP |
| 133 |
> |
real(kind=dp), save :: one_third = 1.0_DP / 3.0_DP |
| 134 |
> |
|
| 135 |
> |
#if defined(__IFC) || defined(__PGI) |
| 136 |
|
! error function for ifc version > 7. |
| 137 |
< |
double precision, external :: derfc |
| 137 |
> |
real(kind=dp), external :: erfc |
| 138 |
|
#endif |
| 139 |
|
|
| 140 |
|
public :: setElectrostaticSummationMethod |
| 141 |
+ |
public :: setScreeningMethod |
| 142 |
|
public :: setElectrostaticCutoffRadius |
| 143 |
< |
public :: setDampedWolfAlpha |
| 143 |
> |
public :: setDampingAlpha |
| 144 |
|
public :: setReactionFieldDielectric |
| 145 |
+ |
public :: buildElectroSpline |
| 146 |
|
public :: newElectrostaticType |
| 147 |
|
public :: setCharge |
| 148 |
|
public :: setDipoleMoment |
| 154 |
|
public :: destroyElectrostaticTypes |
| 155 |
|
public :: self_self |
| 156 |
|
public :: rf_self_excludes |
| 157 |
+ |
public :: accumulate_box_dipole |
| 158 |
|
|
| 159 |
|
type :: Electrostatic |
| 160 |
|
integer :: c_ident |
| 171 |
|
|
| 172 |
|
type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
| 173 |
|
|
| 174 |
+ |
logical, save :: hasElectrostaticMap |
| 175 |
+ |
|
| 176 |
|
contains |
| 177 |
|
|
| 178 |
|
subroutine setElectrostaticSummationMethod(the_ESM) |
| 186 |
|
|
| 187 |
|
end subroutine setElectrostaticSummationMethod |
| 188 |
|
|
| 189 |
+ |
subroutine setScreeningMethod(the_SM) |
| 190 |
+ |
integer, intent(in) :: the_SM |
| 191 |
+ |
screeningMethod = the_SM |
| 192 |
+ |
end subroutine setScreeningMethod |
| 193 |
+ |
|
| 194 |
|
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
| 195 |
|
real(kind=dp), intent(in) :: thisRcut |
| 196 |
|
real(kind=dp), intent(in) :: thisRsw |
| 197 |
|
defaultCutoff = thisRcut |
| 198 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
| 199 |
|
rrf = defaultCutoff |
| 200 |
|
rt = thisRsw |
| 201 |
|
haveDefaultCutoff = .true. |
| 202 |
|
end subroutine setElectrostaticCutoffRadius |
| 203 |
|
|
| 204 |
< |
subroutine setDampedWolfAlpha(thisAlpha) |
| 204 |
> |
subroutine setDampingAlpha(thisAlpha) |
| 205 |
|
real(kind=dp), intent(in) :: thisAlpha |
| 206 |
|
dampingAlpha = thisAlpha |
| 207 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
| 208 |
+ |
alpha4 = alpha2*alpha2 |
| 209 |
+ |
alpha6 = alpha4*alpha2 |
| 210 |
+ |
alpha8 = alpha4*alpha4 |
| 211 |
|
haveDampingAlpha = .true. |
| 212 |
< |
end subroutine setDampedWolfAlpha |
| 212 |
> |
end subroutine setDampingAlpha |
| 213 |
|
|
| 214 |
|
subroutine setReactionFieldDielectric(thisDielectric) |
| 215 |
|
real(kind=dp), intent(in) :: thisDielectric |
| 217 |
|
haveDielectric = .true. |
| 218 |
|
end subroutine setReactionFieldDielectric |
| 219 |
|
|
| 220 |
+ |
subroutine buildElectroSpline() |
| 221 |
+ |
real( kind = dp ), dimension(np) :: xvals, yvals |
| 222 |
+ |
real( kind = dp ) :: dx, rmin, rval |
| 223 |
+ |
integer :: i |
| 224 |
+ |
|
| 225 |
+ |
rmin = 0.0_dp |
| 226 |
+ |
|
| 227 |
+ |
dx = (defaultCutoff-rmin) / dble(np-1) |
| 228 |
+ |
|
| 229 |
+ |
do i = 1, np |
| 230 |
+ |
rval = rmin + dble(i-1)*dx |
| 231 |
+ |
xvals(i) = rval |
| 232 |
+ |
yvals(i) = erfc(dampingAlpha*rval) |
| 233 |
+ |
enddo |
| 234 |
+ |
|
| 235 |
+ |
call newSpline(erfcSpline, xvals, yvals, .true.) |
| 236 |
+ |
|
| 237 |
+ |
haveElectroSpline = .true. |
| 238 |
+ |
end subroutine buildElectroSpline |
| 239 |
+ |
|
| 240 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
| 241 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 242 |
|
|
| 264 |
|
return |
| 265 |
|
end if |
| 266 |
|
|
| 267 |
< |
if (.not. allocated(ElectrostaticMap)) then |
| 199 |
< |
allocate(ElectrostaticMap(nAtypes)) |
| 200 |
< |
endif |
| 267 |
> |
allocate(ElectrostaticMap(nAtypes)) |
| 268 |
|
|
| 269 |
|
end if |
| 270 |
|
|
| 282 |
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
| 283 |
|
ElectrostaticMap(myATID)%is_Tap = is_Tap |
| 284 |
|
|
| 285 |
+ |
hasElectrostaticMap = .true. |
| 286 |
+ |
|
| 287 |
|
end subroutine newElectrostaticType |
| 288 |
|
|
| 289 |
|
subroutine setCharge(c_ident, charge, status) |
| 295 |
|
status = 0 |
| 296 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 297 |
|
|
| 298 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 298 |
> |
if (.not.hasElectrostaticMap) then |
| 299 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!") |
| 300 |
|
status = -1 |
| 301 |
|
return |
| 325 |
|
status = 0 |
| 326 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 327 |
|
|
| 328 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 328 |
> |
if (.not.hasElectrostaticMap) then |
| 329 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!") |
| 330 |
|
status = -1 |
| 331 |
|
return |
| 355 |
|
status = 0 |
| 356 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 357 |
|
|
| 358 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 358 |
> |
if (.not.hasElectrostaticMap) then |
| 359 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!") |
| 360 |
|
status = -1 |
| 361 |
|
return |
| 385 |
|
status = 0 |
| 386 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 387 |
|
|
| 388 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 388 |
> |
if (.not.hasElectrostaticMap) then |
| 389 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!") |
| 390 |
|
status = -1 |
| 391 |
|
return |
| 416 |
|
integer :: localError |
| 417 |
|
real(kind=dp) :: c |
| 418 |
|
|
| 419 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 419 |
> |
if (.not.hasElectrostaticMap) then |
| 420 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
| 421 |
|
return |
| 422 |
|
end if |
| 434 |
|
integer :: localError |
| 435 |
|
real(kind=dp) :: dm |
| 436 |
|
|
| 437 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 437 |
> |
if (.not.hasElectrostaticMap) then |
| 438 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
| 439 |
|
return |
| 440 |
|
end if |
| 453 |
|
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 454 |
|
endif |
| 455 |
|
|
| 456 |
< |
rcuti = 1.0d0 / defaultCutoff |
| 456 |
> |
rcuti = 1.0_dp / defaultCutoff |
| 457 |
|
rcuti2 = rcuti*rcuti |
| 458 |
|
rcuti3 = rcuti2*rcuti |
| 459 |
|
rcuti4 = rcuti2*rcuti2 |
| 460 |
|
|
| 461 |
< |
if (summationMethod .eq. DAMPED_WOLF) then |
| 461 |
> |
if (screeningMethod .eq. DAMPED) then |
| 462 |
|
if (.not.haveDampingAlpha) then |
| 463 |
|
call handleError("checkSummationMethod", "no Damping Alpha set!") |
| 464 |
|
endif |
| 467 |
|
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 468 |
|
endif |
| 469 |
|
|
| 470 |
< |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
| 471 |
< |
constERFC = derfc(dampingAlpha*defaultCutoff) |
| 472 |
< |
invRootPi = 0.56418958354775628695d0 |
| 473 |
< |
alphaPi = 2*dampingAlpha*invRootPi |
| 474 |
< |
|
| 470 |
> |
constEXP = exp(-alpha2*defaultCutoff2) |
| 471 |
> |
invRootPi = 0.56418958354775628695_dp |
| 472 |
> |
alphaPi = 2.0_dp*dampingAlpha*invRootPi |
| 473 |
> |
|
| 474 |
> |
c1c = erfc(dampingAlpha*defaultCutoff) * rcuti |
| 475 |
> |
c2c = alphaPi*constEXP*rcuti + c1c*rcuti |
| 476 |
> |
c3c = 2.0_dp*alphaPi*alpha2 + 3.0_dp*c2c*rcuti |
| 477 |
> |
c4c = 4.0_dp*alphaPi*alpha4 + 5.0_dp*c3c*rcuti2 |
| 478 |
> |
c5c = 8.0_dp*alphaPi*alpha6 + 7.0_dp*c4c*rcuti2 |
| 479 |
> |
c6c = 16.0_dp*alphaPi*alpha8 + 9.0_dp*c5c*rcuti2 |
| 480 |
> |
else |
| 481 |
> |
c1c = rcuti |
| 482 |
> |
c2c = c1c*rcuti |
| 483 |
> |
c3c = 3.0_dp*c2c*rcuti |
| 484 |
> |
c4c = 5.0_dp*c3c*rcuti2 |
| 485 |
> |
c5c = 7.0_dp*c4c*rcuti2 |
| 486 |
> |
c6c = 9.0_dp*c5c*rcuti2 |
| 487 |
|
endif |
| 488 |
|
|
| 489 |
|
if (summationMethod .eq. REACTION_FIELD) then |
| 490 |
|
if (haveDielectric) then |
| 491 |
|
defaultCutoff2 = defaultCutoff*defaultCutoff |
| 492 |
< |
preRF = (dielectric-1.0d0) / & |
| 493 |
< |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
| 494 |
< |
preRF2 = 2.0d0*preRF |
| 492 |
> |
preRF = (dielectric-1.0_dp) / & |
| 493 |
> |
((2.0_dp*dielectric+1.0_dp)*defaultCutoff2*defaultCutoff) |
| 494 |
> |
preRF2 = 2.0_dp*preRF |
| 495 |
|
else |
| 496 |
|
call handleError("checkSummationMethod", "Dielectric not set") |
| 497 |
|
endif |
| 498 |
|
|
| 499 |
|
endif |
| 500 |
|
|
| 501 |
+ |
if (.not.haveElectroSpline) then |
| 502 |
+ |
call buildElectroSpline() |
| 503 |
+ |
end if |
| 504 |
+ |
|
| 505 |
|
summationMethodChecked = .true. |
| 506 |
|
end subroutine checkSummationMethod |
| 507 |
|
|
| 508 |
< |
!!$ |
| 509 |
< |
!!$ subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 510 |
< |
!!$ 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) |
| 508 |
> |
|
| 509 |
> |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
| 510 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 511 |
|
|
| 512 |
|
logical, intent(in) :: do_pot |
| 513 |
|
|
| 514 |
|
integer, intent(in) :: atom1, atom2 |
| 515 |
|
integer :: localError |
| 516 |
|
|
| 517 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
| 517 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
| 518 |
|
real(kind=dp), intent(in), dimension(3) :: d |
| 519 |
|
real(kind=dp), intent(inout) :: vpair |
| 520 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 438 |
– |
real(kind=dp), intent(inout), dimension(3) :: felec |
| 521 |
|
|
| 522 |
|
real( kind = dp ) :: pot |
| 523 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 524 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 525 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
| 526 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 527 |
|
|
| 528 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
| 540 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
| 541 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
| 542 |
|
real (kind=dp) :: cx2, cy2, cz2 |
| 543 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
| 543 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
| 544 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
| 545 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
| 546 |
|
real (kind=dp) :: xhat, yhat, zhat |
| 547 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 548 |
|
real (kind=dp) :: scale, sc2, bigR |
| 549 |
< |
real (kind=dp) :: varERFC, varEXP |
| 550 |
< |
real (kind=dp) :: limScale |
| 549 |
> |
real (kind=dp) :: varEXP |
| 550 |
> |
real (kind=dp) :: pot_term |
| 551 |
|
real (kind=dp) :: preVal, rfVal |
| 552 |
+ |
real (kind=dp) :: c2ri, c3ri, c4rij |
| 553 |
+ |
real (kind=dp) :: cti3, ctj3, ctidotj |
| 554 |
+ |
real (kind=dp) :: preSw, preSwSc |
| 555 |
+ |
real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2 |
| 556 |
+ |
real (kind=dp) :: xhatc4, yhatc4, zhatc4 |
| 557 |
|
|
| 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 |
– |
|
| 558 |
|
if (.not.summationMethodChecked) then |
| 559 |
|
call checkSummationMethod() |
| 560 |
|
endif |
| 569 |
|
|
| 570 |
|
!! some variables we'll need independent of electrostatic type: |
| 571 |
|
|
| 572 |
< |
riji = 1.0d0 / rij |
| 572 |
> |
riji = 1.0_dp / rij |
| 573 |
|
|
| 574 |
|
xhat = d(1) * riji |
| 575 |
|
yhat = d(2) * riji |
| 608 |
|
if (i_is_SplitDipole) then |
| 609 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
| 610 |
|
endif |
| 611 |
< |
|
| 611 |
> |
duduz_i = zero |
| 612 |
|
endif |
| 613 |
|
|
| 614 |
|
if (i_is_Quadrupole) then |
| 639 |
|
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
| 640 |
|
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
| 641 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 642 |
+ |
dudux_i = zero |
| 643 |
+ |
duduy_i = zero |
| 644 |
+ |
duduz_i = zero |
| 645 |
|
endif |
| 646 |
|
|
| 647 |
|
if (j_is_Charge) then |
| 664 |
|
if (j_is_SplitDipole) then |
| 665 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 666 |
|
endif |
| 667 |
+ |
duduz_j = zero |
| 668 |
|
endif |
| 669 |
|
|
| 670 |
|
if (j_is_Quadrupole) then |
| 695 |
|
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
| 696 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 697 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 698 |
+ |
dudux_j = zero |
| 699 |
+ |
duduy_j = zero |
| 700 |
+ |
duduz_j = zero |
| 701 |
|
endif |
| 702 |
|
|
| 703 |
< |
epot = 0.0_dp |
| 704 |
< |
dudx = 0.0_dp |
| 705 |
< |
dudy = 0.0_dp |
| 706 |
< |
dudz = 0.0_dp |
| 703 |
> |
epot = zero |
| 704 |
> |
dudx = zero |
| 705 |
> |
dudy = zero |
| 706 |
> |
dudz = zero |
| 707 |
|
|
| 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 |
– |
|
| 708 |
|
if (i_is_Charge) then |
| 709 |
|
|
| 710 |
|
if (j_is_Charge) then |
| 711 |
+ |
if (screeningMethod .eq. DAMPED) then |
| 712 |
+ |
! assemble the damping variables |
| 713 |
+ |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 714 |
+ |
c1 = erfcVal*riji |
| 715 |
+ |
c2 = (-derfcVal + c1)*riji |
| 716 |
+ |
else |
| 717 |
+ |
c1 = riji |
| 718 |
+ |
c2 = c1*riji |
| 719 |
+ |
endif |
| 720 |
|
|
| 721 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 722 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
| 723 |
< |
vpair = vpair + vterm |
| 724 |
< |
epot = epot + sw*vterm |
| 721 |
> |
preVal = pre11 * q_i * q_j |
| 722 |
> |
|
| 723 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
| 724 |
> |
vterm = preVal * (c1 - c1c) |
| 725 |
|
|
| 726 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2) |
| 726 |
> |
dudr = -sw * preVal * c2 |
| 727 |
> |
|
| 728 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 729 |
> |
vterm = preVal * ( c1 - c1c + c2c*(rij - defaultCutoff) ) |
| 730 |
|
|
| 731 |
< |
dudx = dudx + dudr * xhat |
| 732 |
< |
dudy = dudy + dudr * yhat |
| 639 |
< |
dudz = dudz + dudr * zhat |
| 640 |
< |
|
| 641 |
< |
elseif (summationMethod .eq. DAMPED_WOLF) then |
| 642 |
< |
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 |
| 647 |
< |
|
| 648 |
< |
dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
| 649 |
< |
+ alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
| 650 |
< |
+ alphaPi*constEXP*rcuti)) ) |
| 651 |
< |
|
| 652 |
< |
dudx = dudx + dudr * xhat |
| 653 |
< |
dudy = dudy + dudr * yhat |
| 654 |
< |
dudz = dudz + dudr * zhat |
| 655 |
< |
|
| 731 |
> |
dudr = sw * preVal * (c2c - c2) |
| 732 |
> |
|
| 733 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
| 657 |
– |
preVal = pre11 * q_i * q_j |
| 734 |
|
rfVal = preRF*rij*rij |
| 735 |
|
vterm = preVal * ( riji + rfVal ) |
| 736 |
|
|
| 737 |
< |
vpair = vpair + vterm |
| 738 |
< |
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 |
< |
|
| 737 |
> |
dudr = sw * preVal * ( 2.0_dp*rfVal - riji )*riji |
| 738 |
> |
|
| 739 |
|
else |
| 740 |
< |
vterm = pre11 * q_i * q_j * riji |
| 672 |
< |
vpair = vpair + vterm |
| 673 |
< |
epot = epot + sw*vterm |
| 740 |
> |
vterm = preVal * riji*erfcVal |
| 741 |
|
|
| 742 |
< |
dudr = - sw * vterm * riji |
| 743 |
< |
|
| 677 |
< |
dudx = dudx + dudr * xhat |
| 678 |
< |
dudy = dudy + dudr * yhat |
| 679 |
< |
dudz = dudz + dudr * zhat |
| 680 |
< |
|
| 742 |
> |
dudr = - sw * preVal * c2 |
| 743 |
> |
|
| 744 |
|
endif |
| 745 |
|
|
| 746 |
+ |
vpair = vpair + vterm |
| 747 |
+ |
epot = epot + sw*vterm |
| 748 |
+ |
|
| 749 |
+ |
dudx = dudx + dudr * xhat |
| 750 |
+ |
dudy = dudy + dudr * yhat |
| 751 |
+ |
dudz = dudz + dudr * zhat |
| 752 |
+ |
|
| 753 |
|
endif |
| 754 |
|
|
| 755 |
|
if (j_is_Dipole) then |
| 756 |
< |
|
| 756 |
> |
! pref is used by all the possible methods |
| 757 |
|
pref = pre12 * q_i * mu_j |
| 758 |
+ |
preSw = sw*pref |
| 759 |
|
|
| 760 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 760 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
| 761 |
|
ri2 = riji * riji |
| 762 |
|
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 |
| 763 |
|
|
| 717 |
– |
pref = pre12 * q_i * mu_j |
| 764 |
|
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
| 765 |
|
vpair = vpair + vterm |
| 766 |
|
epot = epot + sw*vterm |
| 767 |
|
|
| 768 |
< |
!! this has a + sign in the () because the rij vector is |
| 769 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 770 |
< |
!! as the point dipole, which is atom j in this case. |
| 771 |
< |
|
| 772 |
< |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
| 773 |
< |
preRF2*uz_j(1) ) |
| 774 |
< |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
| 775 |
< |
preRF2*uz_j(2) ) |
| 776 |
< |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
| 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 ) |
| 768 |
> |
dudx = dudx - preSw*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - & |
| 769 |
> |
preRF2*uz_j(1) ) |
| 770 |
> |
dudy = dudy - preSw*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - & |
| 771 |
> |
preRF2*uz_j(2) ) |
| 772 |
> |
dudz = dudz - preSw*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - & |
| 773 |
> |
preRF2*uz_j(3) ) |
| 774 |
> |
duduz_j(1) = duduz_j(1) - preSw * xhat * ( ri2 - preRF2*rij ) |
| 775 |
> |
duduz_j(2) = duduz_j(2) - preSw * yhat * ( ri2 - preRF2*rij ) |
| 776 |
> |
duduz_j(3) = duduz_j(3) - preSw * zhat * ( ri2 - preRF2*rij ) |
| 777 |
|
|
| 778 |
|
else |
| 779 |
+ |
! determine the inverse r used if we have split dipoles |
| 780 |
|
if (j_is_SplitDipole) then |
| 781 |
|
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 782 |
|
ri = 1.0_dp / BigR |
| 785 |
|
ri = riji |
| 786 |
|
scale = 1.0_dp |
| 787 |
|
endif |
| 788 |
< |
|
| 746 |
< |
ri2 = ri * ri |
| 747 |
< |
ri3 = ri2 * ri |
| 788 |
> |
|
| 789 |
|
sc2 = scale * scale |
| 790 |
|
|
| 791 |
< |
pref = pre12 * q_i * mu_j |
| 792 |
< |
vterm = - pref * ct_j * ri2 * scale |
| 791 |
> |
if (screeningMethod .eq. DAMPED) then |
| 792 |
> |
! assemble the damping variables |
| 793 |
> |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 794 |
> |
c1 = erfcVal*ri |
| 795 |
> |
c2 = (-derfcVal + c1)*ri |
| 796 |
> |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri |
| 797 |
> |
else |
| 798 |
> |
c1 = ri |
| 799 |
> |
c2 = c1*ri |
| 800 |
> |
c3 = 3.0_dp*c2*ri |
| 801 |
> |
endif |
| 802 |
> |
|
| 803 |
> |
c2ri = c2*ri |
| 804 |
> |
|
| 805 |
> |
! calculate the potential |
| 806 |
> |
pot_term = scale * c2 |
| 807 |
> |
vterm = -pref * ct_j * pot_term |
| 808 |
|
vpair = vpair + vterm |
| 809 |
|
epot = epot + sw*vterm |
| 810 |
|
|
| 811 |
< |
!! this has a + sign in the () because the rij vector is |
| 812 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 813 |
< |
!! as the point dipole, which is atom j in this case. |
| 814 |
< |
|
| 815 |
< |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 816 |
< |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 817 |
< |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 818 |
< |
|
| 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 |
| 811 |
> |
! calculate derivatives for forces and torques |
| 812 |
> |
dudx = dudx - preSw*( uz_j(1)*c2ri - ct_j*xhat*sc2*c3 ) |
| 813 |
> |
dudy = dudy - preSw*( uz_j(2)*c2ri - ct_j*yhat*sc2*c3 ) |
| 814 |
> |
dudz = dudz - preSw*( uz_j(3)*c2ri - ct_j*zhat*sc2*c3 ) |
| 815 |
> |
|
| 816 |
> |
duduz_j(1) = duduz_j(1) - preSw * pot_term * xhat |
| 817 |
> |
duduz_j(2) = duduz_j(2) - preSw * pot_term * yhat |
| 818 |
> |
duduz_j(3) = duduz_j(3) - preSw * pot_term * zhat |
| 819 |
|
|
| 820 |
|
endif |
| 821 |
|
endif |
| 822 |
|
|
| 823 |
|
if (j_is_Quadrupole) then |
| 824 |
< |
ri2 = riji * riji |
| 772 |
< |
ri3 = ri2 * riji |
| 773 |
< |
ri4 = ri2 * ri2 |
| 824 |
> |
! first precalculate some necessary variables |
| 825 |
|
cx2 = cx_j * cx_j |
| 826 |
|
cy2 = cy_j * cy_j |
| 827 |
|
cz2 = cz_j * cz_j |
| 828 |
< |
|
| 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) |
| 828 |
> |
pref = pre14 * q_i * one_third |
| 829 |
|
|
| 830 |
+ |
if (screeningMethod .eq. DAMPED) then |
| 831 |
+ |
! assemble the damping variables |
| 832 |
+ |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 833 |
+ |
c1 = erfcVal*riji |
| 834 |
+ |
c2 = (-derfcVal + c1)*riji |
| 835 |
+ |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji |
| 836 |
+ |
c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji |
| 837 |
+ |
else |
| 838 |
+ |
c1 = riji |
| 839 |
+ |
c2 = c1*riji |
| 840 |
+ |
c3 = 3.0_dp*c2*riji |
| 841 |
+ |
c4 = 5.0_dp*c3*riji*riji |
| 842 |
|
endif |
| 843 |
+ |
|
| 844 |
+ |
! precompute variables for convenience |
| 845 |
+ |
preSw = sw*pref |
| 846 |
+ |
c2ri = c2*riji |
| 847 |
+ |
c3ri = c3*riji |
| 848 |
+ |
c4rij = c4*rij |
| 849 |
+ |
xhatdot2 = 2.0_dp*xhat*c3 |
| 850 |
+ |
yhatdot2 = 2.0_dp*yhat*c3 |
| 851 |
+ |
zhatdot2 = 2.0_dp*zhat*c3 |
| 852 |
+ |
xhatc4 = xhat*c4rij |
| 853 |
+ |
yhatc4 = yhat*c4rij |
| 854 |
+ |
zhatc4 = zhat*c4rij |
| 855 |
+ |
|
| 856 |
+ |
! calculate the potential |
| 857 |
+ |
pot_term = ( qxx_j*(cx2*c3 - c2ri) + qyy_j*(cy2*c3 - c2ri) + & |
| 858 |
+ |
qzz_j*(cz2*c3 - c2ri) ) |
| 859 |
+ |
vterm = pref * pot_term |
| 860 |
+ |
vpair = vpair + vterm |
| 861 |
+ |
epot = epot + sw*vterm |
| 862 |
+ |
|
| 863 |
+ |
! calculate derivatives for the forces and torques |
| 864 |
+ |
dudx = dudx - preSw * ( & |
| 865 |
+ |
qxx_j*(cx2*xhatc4 - (2.0_dp*cx_j*ux_j(1) + xhat)*c3ri) + & |
| 866 |
+ |
qyy_j*(cy2*xhatc4 - (2.0_dp*cy_j*uy_j(1) + xhat)*c3ri) + & |
| 867 |
+ |
qzz_j*(cz2*xhatc4 - (2.0_dp*cz_j*uz_j(1) + xhat)*c3ri) ) |
| 868 |
+ |
dudy = dudy - preSw * ( & |
| 869 |
+ |
qxx_j*(cx2*yhatc4 - (2.0_dp*cx_j*ux_j(2) + yhat)*c3ri) + & |
| 870 |
+ |
qyy_j*(cy2*yhatc4 - (2.0_dp*cy_j*uy_j(2) + yhat)*c3ri) + & |
| 871 |
+ |
qzz_j*(cz2*yhatc4 - (2.0_dp*cz_j*uz_j(2) + yhat)*c3ri) ) |
| 872 |
+ |
dudz = dudz - preSw * ( & |
| 873 |
+ |
qxx_j*(cx2*zhatc4 - (2.0_dp*cx_j*ux_j(3) + zhat)*c3ri) + & |
| 874 |
+ |
qyy_j*(cy2*zhatc4 - (2.0_dp*cy_j*uy_j(3) + zhat)*c3ri) + & |
| 875 |
+ |
qzz_j*(cz2*zhatc4 - (2.0_dp*cz_j*uz_j(3) + zhat)*c3ri) ) |
| 876 |
+ |
|
| 877 |
+ |
dudux_j(1) = dudux_j(1) + preSw*(qxx_j*cx_j*xhatdot2) |
| 878 |
+ |
dudux_j(2) = dudux_j(2) + preSw*(qxx_j*cx_j*yhatdot2) |
| 879 |
+ |
dudux_j(3) = dudux_j(3) + preSw*(qxx_j*cx_j*zhatdot2) |
| 880 |
+ |
|
| 881 |
+ |
duduy_j(1) = duduy_j(1) + preSw*(qyy_j*cy_j*xhatdot2) |
| 882 |
+ |
duduy_j(2) = duduy_j(2) + preSw*(qyy_j*cy_j*yhatdot2) |
| 883 |
+ |
duduy_j(3) = duduy_j(3) + preSw*(qyy_j*cy_j*zhatdot2) |
| 884 |
+ |
|
| 885 |
+ |
duduz_j(1) = duduz_j(1) + preSw*(qzz_j*cz_j*xhatdot2) |
| 886 |
+ |
duduz_j(2) = duduz_j(2) + preSw*(qzz_j*cz_j*yhatdot2) |
| 887 |
+ |
duduz_j(3) = duduz_j(3) + preSw*(qzz_j*cz_j*zhatdot2) |
| 888 |
+ |
|
| 889 |
+ |
|
| 890 |
|
endif |
| 891 |
|
endif |
| 892 |
< |
|
| 892 |
> |
|
| 893 |
|
if (i_is_Dipole) then |
| 894 |
|
|
| 895 |
|
if (j_is_Charge) then |
| 896 |
< |
|
| 897 |
< |
pref = pre12 * q_j * mu_i |
| 898 |
< |
|
| 878 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 879 |
< |
ri2 = riji * riji |
| 880 |
< |
ri3 = ri2 * riji |
| 896 |
> |
! variables used by all the methods |
| 897 |
> |
pref = pre12 * q_j * mu_i |
| 898 |
> |
preSw = sw*pref |
| 899 |
|
|
| 900 |
< |
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 ) |
| 900 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
| 901 |
|
|
| 898 |
– |
elseif (summationMethod .eq. REACTION_FIELD) then |
| 902 |
|
ri2 = riji * riji |
| 903 |
|
ri3 = ri2 * riji |
| 904 |
|
|
| 902 |
– |
pref = pre12 * q_j * mu_i |
| 905 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
| 906 |
|
vpair = vpair + vterm |
| 907 |
|
epot = epot + sw*vterm |
| 908 |
|
|
| 909 |
< |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
| 909 |
> |
dudx = dudx + preSw * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - & |
| 910 |
|
preRF2*uz_i(1) ) |
| 911 |
< |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
| 911 |
> |
dudy = dudy + preSw * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - & |
| 912 |
|
preRF2*uz_i(2) ) |
| 913 |
< |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
| 913 |
> |
dudz = dudz + preSw * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - & |
| 914 |
|
preRF2*uz_i(3) ) |
| 915 |
|
|
| 916 |
< |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
| 917 |
< |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
| 918 |
< |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
| 916 |
> |
duduz_i(1) = duduz_i(1) + preSw * xhat * ( ri2 - preRF2*rij ) |
| 917 |
> |
duduz_i(2) = duduz_i(2) + preSw * yhat * ( ri2 - preRF2*rij ) |
| 918 |
> |
duduz_i(3) = duduz_i(3) + preSw * zhat * ( ri2 - preRF2*rij ) |
| 919 |
|
|
| 920 |
|
else |
| 921 |
+ |
! determine inverse r if we are using split dipoles |
| 922 |
|
if (i_is_SplitDipole) then |
| 923 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 924 |
|
ri = 1.0_dp / BigR |
| 927 |
|
ri = riji |
| 928 |
|
scale = 1.0_dp |
| 929 |
|
endif |
| 930 |
< |
|
| 928 |
< |
ri2 = ri * ri |
| 929 |
< |
ri3 = ri2 * ri |
| 930 |
> |
|
| 931 |
|
sc2 = scale * scale |
| 932 |
+ |
|
| 933 |
+ |
if (screeningMethod .eq. DAMPED) then |
| 934 |
+ |
! assemble the damping variables |
| 935 |
+ |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 936 |
+ |
c1 = erfcVal*ri |
| 937 |
+ |
c2 = (-derfcVal + c1)*ri |
| 938 |
+ |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri |
| 939 |
+ |
else |
| 940 |
+ |
c1 = ri |
| 941 |
+ |
c2 = c1*ri |
| 942 |
+ |
c3 = 3.0_dp*c2*ri |
| 943 |
+ |
endif |
| 944 |
+ |
|
| 945 |
+ |
c2ri = c2*ri |
| 946 |
|
|
| 947 |
< |
pref = pre12 * q_j * mu_i |
| 948 |
< |
vterm = pref * ct_i * ri2 * scale |
| 947 |
> |
! calculate the potential |
| 948 |
> |
pot_term = c2 * scale |
| 949 |
> |
vterm = pref * ct_i * pot_term |
| 950 |
|
vpair = vpair + vterm |
| 951 |
|
epot = epot + sw*vterm |
| 952 |
+ |
|
| 953 |
+ |
! calculate derivatives for the forces and torques |
| 954 |
+ |
dudx = dudx + preSw * ( uz_i(1)*c2ri - ct_i*xhat*sc2*c3 ) |
| 955 |
+ |
dudy = dudy + preSw * ( uz_i(2)*c2ri - ct_i*yhat*sc2*c3 ) |
| 956 |
+ |
dudz = dudz + preSw * ( uz_i(3)*c2ri - ct_i*zhat*sc2*c3 ) |
| 957 |
+ |
|
| 958 |
+ |
duduz_i(1) = duduz_i(1) + preSw * pot_term * xhat |
| 959 |
+ |
duduz_i(2) = duduz_i(2) + preSw * pot_term * yhat |
| 960 |
+ |
duduz_i(3) = duduz_i(3) + preSw * pot_term * zhat |
| 961 |
|
|
| 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 |
| 962 |
|
endif |
| 963 |
|
endif |
| 964 |
|
|
| 965 |
|
if (j_is_Dipole) then |
| 966 |
+ |
! variables used by all methods |
| 967 |
+ |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 968 |
+ |
pref = pre22 * mu_i * mu_j |
| 969 |
+ |
preSw = sw*pref |
| 970 |
|
|
| 971 |
< |
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 |
< |
|
| 971 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
| 972 |
|
ri2 = riji * riji |
| 973 |
|
ri3 = ri2 * riji |
| 974 |
|
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) |
| 975 |
|
|
| 976 |
< |
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) - & |
| 976 |
> |
vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - & |
| 977 |
|
preRF2*ct_ij ) |
| 978 |
|
vpair = vpair + vterm |
| 979 |
|
epot = epot + sw*vterm |
| 980 |
|
|
| 981 |
< |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
| 981 |
> |
a1 = 5.0_dp * ct_i * ct_j - ct_ij |
| 982 |
|
|
| 983 |
< |
dudx = dudx + sw*pref*3.0d0*ri4 & |
| 984 |
< |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 985 |
< |
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)) |
| 983 |
> |
dudx = dudx + preSw*3.0_dp*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 984 |
> |
dudy = dudy + preSw*3.0_dp*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 985 |
> |
dudz = dudz + preSw*3.0_dp*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 986 |
|
|
| 987 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
| 987 |
> |
duduz_i(1) = duduz_i(1) + preSw*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
| 988 |
|
- preRF2*uz_j(1)) |
| 989 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
| 989 |
> |
duduz_i(2) = duduz_i(2) + preSw*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
| 990 |
|
- preRF2*uz_j(2)) |
| 991 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
| 991 |
> |
duduz_i(3) = duduz_i(3) + preSw*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
| 992 |
|
- preRF2*uz_j(3)) |
| 993 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
| 993 |
> |
duduz_j(1) = duduz_j(1) + preSw*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
| 994 |
|
- preRF2*uz_i(1)) |
| 995 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
| 995 |
> |
duduz_j(2) = duduz_j(2) + preSw*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
| 996 |
|
- preRF2*uz_i(2)) |
| 997 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
| 997 |
> |
duduz_j(3) = duduz_j(3) + preSw*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
| 998 |
|
- preRF2*uz_i(3)) |
| 999 |
|
|
| 1000 |
|
else |
| 1016 |
|
scale = 1.0_dp |
| 1017 |
|
endif |
| 1018 |
|
endif |
| 1019 |
< |
|
| 1020 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 1021 |
< |
|
| 1022 |
< |
ri2 = ri * ri |
| 1023 |
< |
ri3 = ri2 * ri |
| 1024 |
< |
ri4 = ri2 * ri2 |
| 1019 |
> |
|
| 1020 |
> |
if (screeningMethod .eq. DAMPED) then |
| 1021 |
> |
! assemble the damping variables |
| 1022 |
> |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 1023 |
> |
c1 = erfcVal*ri |
| 1024 |
> |
c2 = (-derfcVal + c1)*ri |
| 1025 |
> |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri |
| 1026 |
> |
c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*ri*ri |
| 1027 |
> |
else |
| 1028 |
> |
c1 = ri |
| 1029 |
> |
c2 = c1*ri |
| 1030 |
> |
c3 = 3.0_dp*c2*ri |
| 1031 |
> |
c4 = 5.0_dp*c3*ri*ri |
| 1032 |
> |
endif |
| 1033 |
> |
|
| 1034 |
> |
! precompute variables for convenience |
| 1035 |
|
sc2 = scale * scale |
| 1036 |
< |
|
| 1037 |
< |
pref = pre22 * mu_i * mu_j |
| 1038 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 1036 |
> |
cti3 = ct_i*sc2*c3 |
| 1037 |
> |
ctj3 = ct_j*sc2*c3 |
| 1038 |
> |
ctidotj = ct_i * ct_j * sc2 |
| 1039 |
> |
preSwSc = preSw*scale |
| 1040 |
> |
c2ri = c2*ri |
| 1041 |
> |
c3ri = c3*ri |
| 1042 |
> |
c4rij = c4*rij |
| 1043 |
> |
|
| 1044 |
> |
|
| 1045 |
> |
! calculate the potential |
| 1046 |
> |
pot_term = (ct_ij*c2ri - ctidotj*c3) |
| 1047 |
> |
vterm = pref * pot_term |
| 1048 |
|
vpair = vpair + vterm |
| 1049 |
|
epot = epot + sw*vterm |
| 1050 |
+ |
|
| 1051 |
+ |
! calculate derivatives for the forces and torques |
| 1052 |
+ |
dudx = dudx + preSwSc * ( ctidotj*xhat*c4rij - & |
| 1053 |
+ |
(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*c3ri ) |
| 1054 |
+ |
dudy = dudy + preSwSc * ( ctidotj*yhat*c4rij - & |
| 1055 |
+ |
(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*c3ri ) |
| 1056 |
+ |
dudz = dudz + preSwSc * ( ctidotj*zhat*c4rij - & |
| 1057 |
+ |
(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*c3ri ) |
| 1058 |
+ |
|
| 1059 |
+ |
duduz_i(1) = duduz_i(1) + preSw * ( uz_j(1)*c2ri - ctj3*xhat ) |
| 1060 |
+ |
duduz_i(2) = duduz_i(2) + preSw * ( uz_j(2)*c2ri - ctj3*yhat ) |
| 1061 |
+ |
duduz_i(3) = duduz_i(3) + preSw * ( uz_j(3)*c2ri - ctj3*zhat ) |
| 1062 |
|
|
| 1063 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 1064 |
< |
|
| 1065 |
< |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
| 1066 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 1085 |
< |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
| 1086 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 1087 |
< |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
| 1088 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 1089 |
< |
|
| 1090 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
| 1091 |
< |
*(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) |
| 1096 |
< |
|
| 1097 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
| 1098 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 1099 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
| 1100 |
< |
*(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) |
| 1063 |
> |
duduz_j(1) = duduz_j(1) + preSw * ( uz_i(1)*c2ri - cti3*xhat ) |
| 1064 |
> |
duduz_j(2) = duduz_j(2) + preSw * ( uz_i(2)*c2ri - cti3*yhat ) |
| 1065 |
> |
duduz_j(3) = duduz_j(3) + preSw * ( uz_i(3)*c2ri - cti3*zhat ) |
| 1066 |
> |
|
| 1067 |
|
endif |
| 1068 |
|
endif |
| 1069 |
|
endif |
| 1070 |
|
|
| 1071 |
|
if (i_is_Quadrupole) then |
| 1072 |
|
if (j_is_Charge) then |
| 1073 |
< |
|
| 1110 |
< |
ri2 = riji * riji |
| 1111 |
< |
ri3 = ri2 * riji |
| 1112 |
< |
ri4 = ri2 * ri2 |
| 1073 |
> |
! precompute some necessary variables |
| 1074 |
|
cx2 = cx_i * cx_i |
| 1075 |
|
cy2 = cy_i * cy_i |
| 1076 |
|
cz2 = cz_i * cz_i |
| 1077 |
+ |
pref = pre14 * q_j * one_third |
| 1078 |
|
|
| 1079 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 1080 |
< |
pref = pre14 * q_j / 3.0_dp |
| 1081 |
< |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1082 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1083 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 1084 |
< |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1085 |
< |
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))) |
| 1170 |
< |
|
| 1079 |
> |
if (screeningMethod .eq. DAMPED) then |
| 1080 |
> |
! assemble the damping variables |
| 1081 |
> |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 1082 |
> |
c1 = erfcVal*riji |
| 1083 |
> |
c2 = (-derfcVal + c1)*riji |
| 1084 |
> |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji |
| 1085 |
> |
c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji |
| 1086 |
|
else |
| 1087 |
< |
pref = pre14 * q_j / 3.0_dp |
| 1088 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1089 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1090 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 1176 |
< |
vpair = vpair + vterm |
| 1177 |
< |
epot = epot + sw*vterm |
| 1178 |
< |
|
| 1179 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
| 1180 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 1181 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 1182 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 1183 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
| 1184 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 1185 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 1186 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 1187 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
| 1188 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 1189 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 1190 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 1191 |
< |
|
| 1192 |
< |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
| 1193 |
< |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
| 1194 |
< |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
| 1195 |
< |
|
| 1196 |
< |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
| 1197 |
< |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
| 1198 |
< |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
| 1199 |
< |
|
| 1200 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
| 1201 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
| 1202 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
| 1087 |
> |
c1 = riji |
| 1088 |
> |
c2 = c1*riji |
| 1089 |
> |
c3 = 3.0_dp*c2*riji |
| 1090 |
> |
c4 = 5.0_dp*c3*riji*riji |
| 1091 |
|
endif |
| 1092 |
+ |
|
| 1093 |
+ |
! precompute some variables for convenience |
| 1094 |
+ |
preSw = sw*pref |
| 1095 |
+ |
c2ri = c2*riji |
| 1096 |
+ |
c3ri = c3*riji |
| 1097 |
+ |
c4rij = c4*rij |
| 1098 |
+ |
xhatdot2 = 2.0_dp*xhat*c3 |
| 1099 |
+ |
yhatdot2 = 2.0_dp*yhat*c3 |
| 1100 |
+ |
zhatdot2 = 2.0_dp*zhat*c3 |
| 1101 |
+ |
xhatc4 = xhat*c4rij |
| 1102 |
+ |
yhatc4 = yhat*c4rij |
| 1103 |
+ |
zhatc4 = zhat*c4rij |
| 1104 |
+ |
|
| 1105 |
+ |
! calculate the potential |
| 1106 |
+ |
pot_term = ( qxx_i * (cx2*c3 - c2ri) + qyy_i * (cy2*c3 - c2ri) + & |
| 1107 |
+ |
qzz_i * (cz2*c3 - c2ri) ) |
| 1108 |
+ |
|
| 1109 |
+ |
vterm = pref * pot_term |
| 1110 |
+ |
vpair = vpair + vterm |
| 1111 |
+ |
epot = epot + sw*vterm |
| 1112 |
+ |
|
| 1113 |
+ |
! calculate the derivatives for the forces and torques |
| 1114 |
+ |
dudx = dudx - preSw * ( & |
| 1115 |
+ |
qxx_i*(cx2*xhatc4 - (2.0_dp*cx_i*ux_i(1) + xhat)*c3ri) + & |
| 1116 |
+ |
qyy_i*(cy2*xhatc4 - (2.0_dp*cy_i*uy_i(1) + xhat)*c3ri) + & |
| 1117 |
+ |
qzz_i*(cz2*xhatc4 - (2.0_dp*cz_i*uz_i(1) + xhat)*c3ri) ) |
| 1118 |
+ |
dudy = dudy - preSw * ( & |
| 1119 |
+ |
qxx_i*(cx2*yhatc4 - (2.0_dp*cx_i*ux_i(2) + yhat)*c3ri) + & |
| 1120 |
+ |
qyy_i*(cy2*yhatc4 - (2.0_dp*cy_i*uy_i(2) + yhat)*c3ri) + & |
| 1121 |
+ |
qzz_i*(cz2*yhatc4 - (2.0_dp*cz_i*uz_i(2) + yhat)*c3ri) ) |
| 1122 |
+ |
dudz = dudz - preSw * ( & |
| 1123 |
+ |
qxx_i*(cx2*zhatc4 - (2.0_dp*cx_i*ux_i(3) + zhat)*c3ri) + & |
| 1124 |
+ |
qyy_i*(cy2*zhatc4 - (2.0_dp*cy_i*uy_i(3) + zhat)*c3ri) + & |
| 1125 |
+ |
qzz_i*(cz2*zhatc4 - (2.0_dp*cz_i*uz_i(3) + zhat)*c3ri) ) |
| 1126 |
+ |
|
| 1127 |
+ |
dudux_i(1) = dudux_i(1) + preSw*(qxx_i*cx_i*xhatdot2) |
| 1128 |
+ |
dudux_i(2) = dudux_i(2) + preSw*(qxx_i*cx_i*yhatdot2) |
| 1129 |
+ |
dudux_i(3) = dudux_i(3) + preSw*(qxx_i*cx_i*zhatdot2) |
| 1130 |
+ |
|
| 1131 |
+ |
duduy_i(1) = duduy_i(1) + preSw*(qyy_i*cy_i*xhatdot2) |
| 1132 |
+ |
duduy_i(2) = duduy_i(2) + preSw*(qyy_i*cy_i*yhatdot2) |
| 1133 |
+ |
duduy_i(3) = duduy_i(3) + preSw*(qyy_i*cy_i*zhatdot2) |
| 1134 |
+ |
|
| 1135 |
+ |
duduz_i(1) = duduz_i(1) + preSw*(qzz_i*cz_i*xhatdot2) |
| 1136 |
+ |
duduz_i(2) = duduz_i(2) + preSw*(qzz_i*cz_i*yhatdot2) |
| 1137 |
+ |
duduz_i(3) = duduz_i(3) + preSw*(qzz_i*cz_i*zhatdot2) |
| 1138 |
|
endif |
| 1139 |
|
endif |
| 1140 |
|
|
| 1141 |
|
|
| 1142 |
|
if (do_pot) then |
| 1143 |
|
#ifdef IS_MPI |
| 1144 |
< |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
| 1145 |
< |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
| 1144 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot |
| 1145 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot |
| 1146 |
|
#else |
| 1147 |
|
pot = pot + epot |
| 1148 |
|
#endif |
| 1259 |
|
integer :: atid1 |
| 1260 |
|
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1261 |
|
real(kind=dp), dimension(3,nLocal) :: t |
| 1262 |
< |
real(kind=dp) :: mu1, c1 |
| 1262 |
> |
real(kind=dp) :: mu1, chg1 |
| 1263 |
|
real(kind=dp) :: preVal, epot, mypot |
| 1264 |
|
real(kind=dp) :: eix, eiy, eiz |
| 1265 |
|
|
| 1275 |
|
mu1 = getDipoleMoment(atid1) |
| 1276 |
|
|
| 1277 |
|
preVal = pre22 * preRF2 * mu1*mu1 |
| 1278 |
< |
mypot = mypot - 0.5d0*preVal |
| 1278 |
> |
mypot = mypot - 0.5_dp*preVal |
| 1279 |
|
|
| 1280 |
|
! The self-correction term adds into the reaction field vector |
| 1281 |
|
|
| 1295 |
|
|
| 1296 |
|
endif |
| 1297 |
|
|
| 1298 |
< |
elseif (summationMethod .eq. UNDAMPED_WOLF) then |
| 1298 |
> |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
| 1299 |
> |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
| 1300 |
|
if (ElectrostaticMap(atid1)%is_Charge) then |
| 1301 |
< |
c1 = getCharge(atid1) |
| 1301 |
> |
chg1 = getCharge(atid1) |
| 1302 |
|
|
| 1303 |
< |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
| 1303 |
> |
if (screeningMethod .eq. DAMPED) then |
| 1304 |
> |
mypot = mypot - 0.5_dp*(c1c + alphaPi) * chg1 * chg1 * pre11 |
| 1305 |
> |
|
| 1306 |
> |
else |
| 1307 |
> |
mypot = mypot - 0.5_dp*(rcuti * chg1 * chg1) * pre11 |
| 1308 |
> |
|
| 1309 |
> |
endif |
| 1310 |
|
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 |
| 1311 |
|
endif |
| 1312 |
|
|
| 1313 |
|
return |
| 1344 |
|
call checkSummationMethod() |
| 1345 |
|
endif |
| 1346 |
|
|
| 1347 |
< |
dudx = 0.0d0 |
| 1348 |
< |
dudy = 0.0d0 |
| 1349 |
< |
dudz = 0.0d0 |
| 1347 |
> |
dudx = zero |
| 1348 |
> |
dudy = zero |
| 1349 |
> |
dudz = zero |
| 1350 |
|
|
| 1351 |
< |
riji = 1.0d0/rij |
| 1351 |
> |
riji = 1.0_dp/rij |
| 1352 |
|
|
| 1353 |
|
xhat = d(1) * riji |
| 1354 |
|
yhat = d(2) * riji |
| 1372 |
|
|
| 1373 |
|
myPot = myPot + sw*vterm |
| 1374 |
|
|
| 1375 |
< |
dudr = sw*preVal * 2.0d0*rfVal*riji |
| 1375 |
> |
dudr = sw*preVal * 2.0_dp*rfVal*riji |
| 1376 |
|
|
| 1377 |
|
dudx = dudx + dudr * xhat |
| 1378 |
|
dudy = dudy + dudr * yhat |
| 1393 |
|
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
| 1394 |
|
myPot = myPot + sw*vterm |
| 1395 |
|
|
| 1396 |
< |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
| 1396 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
| 1397 |
|
- preRF2*uz_j(1) ) |
| 1398 |
< |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
| 1398 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
| 1399 |
|
- preRF2*uz_j(2) ) |
| 1400 |
< |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
| 1400 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
| 1401 |
|
- preRF2*uz_j(3) ) |
| 1402 |
|
|
| 1403 |
|
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
| 1419 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
| 1420 |
|
myPot = myPot + sw*vterm |
| 1421 |
|
|
| 1422 |
< |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
| 1422 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
| 1423 |
|
- preRF2*uz_i(1) ) |
| 1424 |
< |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
| 1424 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
| 1425 |
|
- preRF2*uz_i(2) ) |
| 1426 |
< |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
| 1426 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
| 1427 |
|
- preRF2*uz_i(3) ) |
| 1428 |
|
|
| 1429 |
|
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
| 1455 |
|
return |
| 1456 |
|
end subroutine rf_self_excludes |
| 1457 |
|
|
| 1458 |
+ |
subroutine accumulate_box_dipole(atom1, eFrame, d, pChg, nChg, pChgPos, & |
| 1459 |
+ |
nChgPos, dipVec, pChgCount, nChgCount) |
| 1460 |
+ |
integer, intent(in) :: atom1 |
| 1461 |
+ |
logical :: i_is_Charge |
| 1462 |
+ |
logical :: i_is_Dipole |
| 1463 |
+ |
integer :: atid1 |
| 1464 |
+ |
integer :: pChgCount |
| 1465 |
+ |
integer :: nChgCount |
| 1466 |
+ |
real(kind=dp), intent(in), dimension(3) :: d |
| 1467 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1468 |
+ |
real(kind=dp) :: pChg |
| 1469 |
+ |
real(kind=dp) :: nChg |
| 1470 |
+ |
real(kind=dp), dimension(3) :: pChgPos |
| 1471 |
+ |
real(kind=dp), dimension(3) :: nChgPos |
| 1472 |
+ |
real(kind=dp), dimension(3) :: dipVec |
| 1473 |
+ |
real(kind=dp), dimension(3) :: uz_i |
| 1474 |
+ |
real(kind=dp), dimension(3) :: pos |
| 1475 |
+ |
real(kind=dp) :: q_i, mu_i |
| 1476 |
+ |
real(kind=dp) :: pref, preVal |
| 1477 |
+ |
|
| 1478 |
+ |
if (.not.summationMethodChecked) then |
| 1479 |
+ |
call checkSummationMethod() |
| 1480 |
+ |
endif |
| 1481 |
+ |
|
| 1482 |
+ |
! this is a local only array, so we use the local atom type id's: |
| 1483 |
+ |
atid1 = atid(atom1) |
| 1484 |
+ |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
| 1485 |
+ |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
| 1486 |
+ |
|
| 1487 |
+ |
if (i_is_Charge) then |
| 1488 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
| 1489 |
+ |
! convert to the proper units |
| 1490 |
+ |
q_i = q_i * chargeToC |
| 1491 |
+ |
pos = d * angstromToM |
| 1492 |
+ |
|
| 1493 |
+ |
if (q_i.le.0.0_dp) then |
| 1494 |
+ |
nChg = nChg - q_i |
| 1495 |
+ |
nChgPos(1) = nChgPos(1) + pos(1) |
| 1496 |
+ |
nChgPos(2) = nChgPos(2) + pos(2) |
| 1497 |
+ |
nChgPos(3) = nChgPos(3) + pos(3) |
| 1498 |
+ |
nChgCount = nChgCount + 1 |
| 1499 |
+ |
|
| 1500 |
+ |
else |
| 1501 |
+ |
pChg = pChg + q_i |
| 1502 |
+ |
pChgPos(1) = pChgPos(1) + pos(1) |
| 1503 |
+ |
pChgPos(2) = pChgPos(2) + pos(2) |
| 1504 |
+ |
pChgPos(3) = pChgPos(3) + pos(3) |
| 1505 |
+ |
pChgCount = pChgCount + 1 |
| 1506 |
+ |
|
| 1507 |
+ |
endif |
| 1508 |
+ |
|
| 1509 |
+ |
endif |
| 1510 |
+ |
|
| 1511 |
+ |
if (i_is_Dipole) then |
| 1512 |
+ |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
| 1513 |
+ |
uz_i(1) = eFrame(3,atom1) |
| 1514 |
+ |
uz_i(2) = eFrame(6,atom1) |
| 1515 |
+ |
uz_i(3) = eFrame(9,atom1) |
| 1516 |
+ |
! convert to the proper units |
| 1517 |
+ |
mu_i = mu_i * debyeToCm |
| 1518 |
+ |
|
| 1519 |
+ |
dipVec(1) = dipVec(1) + uz_i(1)*mu_i |
| 1520 |
+ |
dipVec(2) = dipVec(2) + uz_i(2)*mu_i |
| 1521 |
+ |
dipVec(3) = dipVec(3) + uz_i(3)*mu_i |
| 1522 |
+ |
|
| 1523 |
+ |
endif |
| 1524 |
+ |
|
| 1525 |
+ |
return |
| 1526 |
+ |
end subroutine accumulate_box_dipole |
| 1527 |
+ |
|
| 1528 |
|
end module electrostatic_module |
