| 40 |
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!! |
| 41 |
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|
| 42 |
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module electrostatic_module |
| 43 |
< |
|
| 43 |
> |
|
| 44 |
|
use force_globals |
| 45 |
|
use definitions |
| 46 |
|
use atype_module |
| 54 |
|
|
| 55 |
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PRIVATE |
| 56 |
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|
| 57 |
+ |
|
| 58 |
+ |
#define __FORTRAN90 |
| 59 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 60 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 61 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
| 62 |
+ |
|
| 63 |
+ |
|
| 64 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
| 65 |
|
!! all were computed assuming distances are measured in angstroms |
| 66 |
|
!! Charge-Charge, assuming charges are measured in electrons |
| 75 |
|
!! This unit is also known affectionately as an esu centi-barn. |
| 76 |
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real(kind=dp), parameter :: pre14 = 69.13373_dp |
| 77 |
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|
| 78 |
+ |
!! variables to handle different summation methods for long-range |
| 79 |
+ |
!! electrostatics: |
| 80 |
+ |
integer, save :: summationMethod = NONE |
| 81 |
+ |
integer, save :: screeningMethod = UNDAMPED |
| 82 |
+ |
logical, save :: summationMethodChecked = .false. |
| 83 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
| 84 |
+ |
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
| 85 |
+ |
logical, save :: haveDefaultCutoff = .false. |
| 86 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
| 87 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
| 88 |
+ |
logical, save :: haveDampingAlpha = .false. |
| 89 |
+ |
real(kind=DP), save :: dielectric = 1.0_DP |
| 90 |
+ |
logical, save :: haveDielectric = .false. |
| 91 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
| 92 |
+ |
real(kind=dp), save :: rcuti = 0.0_DP |
| 93 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_DP |
| 94 |
+ |
real(kind=dp), save :: rcuti3 = 0.0_DP |
| 95 |
+ |
real(kind=dp), save :: rcuti4 = 0.0_DP |
| 96 |
+ |
real(kind=dp), save :: alphaPi = 0.0_DP |
| 97 |
+ |
real(kind=dp), save :: invRootPi = 0.0_DP |
| 98 |
+ |
real(kind=dp), save :: rrf = 1.0_DP |
| 99 |
+ |
real(kind=dp), save :: rt = 1.0_DP |
| 100 |
+ |
real(kind=dp), save :: rrfsq = 1.0_DP |
| 101 |
+ |
real(kind=dp), save :: preRF = 0.0_DP |
| 102 |
+ |
real(kind=dp), save :: preRF2 = 0.0_DP |
| 103 |
+ |
real(kind=dp), save :: f0 = 1.0_DP |
| 104 |
+ |
real(kind=dp), save :: f1 = 1.0_DP |
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+ |
real(kind=dp), save :: f2 = 0.0_DP |
| 106 |
+ |
real(kind=dp), save :: f0c = 1.0_DP |
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+ |
real(kind=dp), save :: f1c = 1.0_DP |
| 108 |
+ |
real(kind=dp), save :: f2c = 0.0_DP |
| 109 |
+ |
|
| 110 |
+ |
#ifdef __IFC |
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+ |
! error function for ifc version > 7. |
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+ |
double precision, external :: derfc |
| 113 |
+ |
#endif |
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+ |
|
| 115 |
+ |
public :: setElectrostaticSummationMethod |
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+ |
public :: setScreeningMethod |
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+ |
public :: setElectrostaticCutoffRadius |
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+ |
public :: setDampingAlpha |
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+ |
public :: setReactionFieldDielectric |
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public :: newElectrostaticType |
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public :: setCharge |
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public :: setDipoleMoment |
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public :: doElectrostaticPair |
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public :: getCharge |
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public :: getDipoleMoment |
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< |
public :: pre22 |
| 128 |
> |
public :: destroyElectrostaticTypes |
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> |
public :: self_self |
| 130 |
> |
public :: rf_self_excludes |
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|
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type :: Electrostatic |
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integer :: c_ident |
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logical :: is_Dipole = .false. |
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logical :: is_SplitDipole = .false. |
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logical :: is_Quadrupole = .false. |
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+ |
logical :: is_Tap = .false. |
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real(kind=DP) :: charge = 0.0_DP |
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real(kind=DP) :: dipole_moment = 0.0_DP |
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real(kind=DP) :: split_dipole_distance = 0.0_DP |
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|
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contains |
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|
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+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
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+ |
integer, intent(in) :: the_ESM |
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+ |
|
| 152 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
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+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
| 154 |
+ |
endif |
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+ |
|
| 156 |
+ |
summationMethod = the_ESM |
| 157 |
+ |
|
| 158 |
+ |
end subroutine setElectrostaticSummationMethod |
| 159 |
+ |
|
| 160 |
+ |
subroutine setScreeningMethod(the_SM) |
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+ |
integer, intent(in) :: the_SM |
| 162 |
+ |
screeningMethod = the_SM |
| 163 |
+ |
end subroutine setScreeningMethod |
| 164 |
+ |
|
| 165 |
+ |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
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+ |
real(kind=dp), intent(in) :: thisRcut |
| 167 |
+ |
real(kind=dp), intent(in) :: thisRsw |
| 168 |
+ |
defaultCutoff = thisRcut |
| 169 |
+ |
rrf = defaultCutoff |
| 170 |
+ |
rt = thisRsw |
| 171 |
+ |
haveDefaultCutoff = .true. |
| 172 |
+ |
end subroutine setElectrostaticCutoffRadius |
| 173 |
+ |
|
| 174 |
+ |
subroutine setDampingAlpha(thisAlpha) |
| 175 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
| 176 |
+ |
dampingAlpha = thisAlpha |
| 177 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
| 178 |
+ |
haveDampingAlpha = .true. |
| 179 |
+ |
end subroutine setDampingAlpha |
| 180 |
+ |
|
| 181 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
| 182 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
| 183 |
+ |
dielectric = thisDielectric |
| 184 |
+ |
haveDielectric = .true. |
| 185 |
+ |
end subroutine setReactionFieldDielectric |
| 186 |
+ |
|
| 187 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
| 188 |
< |
is_SplitDipole, is_Quadrupole, status) |
| 189 |
< |
|
| 188 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 189 |
> |
|
| 190 |
|
integer, intent(in) :: c_ident |
| 191 |
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logical, intent(in) :: is_Charge |
| 192 |
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logical, intent(in) :: is_Dipole |
| 193 |
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logical, intent(in) :: is_SplitDipole |
| 194 |
|
logical, intent(in) :: is_Quadrupole |
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+ |
logical, intent(in) :: is_Tap |
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|
integer, intent(out) :: status |
| 197 |
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integer :: nAtypes, myATID, i, j |
| 198 |
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|
| 199 |
|
status = 0 |
| 200 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 201 |
< |
|
| 201 |
> |
|
| 202 |
|
!! Be simple-minded and assume that we need an ElectrostaticMap that |
| 203 |
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!! is the same size as the total number of atom types |
| 204 |
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|
| 205 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 206 |
< |
|
| 206 |
> |
|
| 207 |
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nAtypes = getSize(atypes) |
| 208 |
< |
|
| 208 |
> |
|
| 209 |
|
if (nAtypes == 0) then |
| 210 |
|
status = -1 |
| 211 |
|
return |
| 212 |
|
end if |
| 213 |
< |
|
| 213 |
> |
|
| 214 |
|
if (.not. allocated(ElectrostaticMap)) then |
| 215 |
|
allocate(ElectrostaticMap(nAtypes)) |
| 216 |
|
endif |
| 217 |
< |
|
| 217 |
> |
|
| 218 |
|
end if |
| 219 |
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|
| 220 |
|
if (myATID .gt. size(ElectrostaticMap)) then |
| 221 |
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status = -1 |
| 222 |
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return |
| 223 |
|
endif |
| 224 |
< |
|
| 224 |
> |
|
| 225 |
|
! set the values for ElectrostaticMap for this atom type: |
| 226 |
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|
| 227 |
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ElectrostaticMap(myATID)%c_ident = c_ident |
| 229 |
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ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
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|
ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
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|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
| 232 |
< |
|
| 232 |
> |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
| 233 |
> |
|
| 234 |
|
end subroutine newElectrostaticType |
| 235 |
|
|
| 236 |
|
subroutine setCharge(c_ident, charge, status) |
| 258 |
|
call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
| 259 |
|
status = -1 |
| 260 |
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return |
| 261 |
< |
endif |
| 261 |
> |
endif |
| 262 |
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|
| 263 |
|
ElectrostaticMap(myATID)%charge = charge |
| 264 |
|
end subroutine setCharge |
| 349 |
|
status = -1 |
| 350 |
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return |
| 351 |
|
endif |
| 352 |
< |
|
| 352 |
> |
|
| 353 |
|
do i = 1, 3 |
| 354 |
< |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
| 355 |
< |
quadrupole_moments(i) |
| 356 |
< |
enddo |
| 354 |
> |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
| 355 |
> |
quadrupole_moments(i) |
| 356 |
> |
enddo |
| 357 |
|
|
| 358 |
|
end subroutine setQuadrupoleMoments |
| 359 |
|
|
| 360 |
< |
|
| 360 |
> |
|
| 361 |
|
function getCharge(atid) result (c) |
| 362 |
|
integer, intent(in) :: atid |
| 363 |
|
integer :: localError |
| 364 |
|
real(kind=dp) :: c |
| 365 |
< |
|
| 365 |
> |
|
| 366 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 367 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
| 368 |
|
return |
| 369 |
|
end if |
| 370 |
< |
|
| 370 |
> |
|
| 371 |
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
| 372 |
|
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
| 373 |
|
return |
| 374 |
|
endif |
| 375 |
< |
|
| 375 |
> |
|
| 376 |
|
c = ElectrostaticMap(atid)%charge |
| 377 |
|
end function getCharge |
| 378 |
|
|
| 380 |
|
integer, intent(in) :: atid |
| 381 |
|
integer :: localError |
| 382 |
|
real(kind=dp) :: dm |
| 383 |
< |
|
| 383 |
> |
|
| 384 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 385 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
| 386 |
|
return |
| 387 |
|
end if |
| 388 |
< |
|
| 388 |
> |
|
| 389 |
|
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
| 390 |
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
| 391 |
|
return |
| 392 |
|
endif |
| 393 |
< |
|
| 393 |
> |
|
| 394 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
| 395 |
|
end function getDipoleMoment |
| 396 |
+ |
|
| 397 |
+ |
subroutine checkSummationMethod() |
| 398 |
+ |
|
| 399 |
+ |
if (.not.haveDefaultCutoff) then |
| 400 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 401 |
+ |
endif |
| 402 |
+ |
|
| 403 |
+ |
rcuti = 1.0d0 / defaultCutoff |
| 404 |
+ |
rcuti2 = rcuti*rcuti |
| 405 |
+ |
rcuti3 = rcuti2*rcuti |
| 406 |
+ |
rcuti4 = rcuti2*rcuti2 |
| 407 |
+ |
|
| 408 |
+ |
if (screeningMethod .eq. DAMPED) then |
| 409 |
+ |
if (.not.haveDampingAlpha) then |
| 410 |
+ |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
| 411 |
+ |
endif |
| 412 |
+ |
|
| 413 |
+ |
if (.not.haveDefaultCutoff) then |
| 414 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 415 |
+ |
endif |
| 416 |
+ |
|
| 417 |
+ |
constEXP = exp(-alpha2*defaultCutoff*defaultCutoff) |
| 418 |
+ |
invRootPi = 0.56418958354775628695d0 |
| 419 |
+ |
alphaPi = 2.0d0*dampingAlpha*invRootPi |
| 420 |
+ |
f0c = derfc(dampingAlpha*defaultCutoff) |
| 421 |
+ |
f1c = alphaPi*defaultCutoff*constEXP + f0c |
| 422 |
+ |
f2c = alphaPi*2.0d0*alpha2*constEXP*rcuti2 |
| 423 |
|
|
| 424 |
+ |
endif |
| 425 |
+ |
|
| 426 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
| 427 |
+ |
if (haveDielectric) then |
| 428 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
| 429 |
+ |
preRF = (dielectric-1.0d0) / & |
| 430 |
+ |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
| 431 |
+ |
preRF2 = 2.0d0*preRF |
| 432 |
+ |
else |
| 433 |
+ |
call handleError("checkSummationMethod", "Dielectric not set") |
| 434 |
+ |
endif |
| 435 |
+ |
|
| 436 |
+ |
endif |
| 437 |
+ |
|
| 438 |
+ |
summationMethodChecked = .true. |
| 439 |
+ |
end subroutine checkSummationMethod |
| 440 |
+ |
|
| 441 |
+ |
|
| 442 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 443 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 444 |
< |
|
| 444 |
> |
|
| 445 |
|
logical, intent(in) :: do_pot |
| 446 |
< |
|
| 446 |
> |
|
| 447 |
|
integer, intent(in) :: atom1, atom2 |
| 448 |
|
integer :: localError |
| 449 |
|
|
| 450 |
|
real(kind=dp), intent(in) :: rij, r2, sw |
| 451 |
|
real(kind=dp), intent(in), dimension(3) :: d |
| 452 |
|
real(kind=dp), intent(inout) :: vpair |
| 453 |
< |
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 453 |
> |
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 454 |
|
|
| 455 |
|
real( kind = dp ) :: pot |
| 456 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 457 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 458 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
| 459 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 460 |
< |
|
| 460 |
> |
|
| 461 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
| 462 |
|
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
| 463 |
|
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
| 465 |
|
|
| 466 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
| 467 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
| 468 |
+ |
logical :: i_is_Tap, j_is_Tap |
| 469 |
|
integer :: me1, me2, id1, id2 |
| 470 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
| 471 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
| 473 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
| 474 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
| 475 |
|
real (kind=dp) :: cx2, cy2, cz2 |
| 476 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
| 476 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
| 477 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
| 478 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
| 478 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
| 479 |
|
real (kind=dp) :: xhat, yhat, zhat |
| 480 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 342 |
– |
real (kind=dp) :: drdxj, drdyj, drdzj |
| 481 |
|
real (kind=dp) :: scale, sc2, bigR |
| 482 |
+ |
real (kind=dp) :: varEXP |
| 483 |
+ |
real (kind=dp) :: pot_term |
| 484 |
+ |
real (kind=dp) :: preVal, rfVal |
| 485 |
|
|
| 486 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 487 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
| 488 |
|
return |
| 489 |
|
end if |
| 490 |
|
|
| 491 |
+ |
if (.not.summationMethodChecked) then |
| 492 |
+ |
call checkSummationMethod() |
| 493 |
+ |
endif |
| 494 |
+ |
|
| 495 |
|
#ifdef IS_MPI |
| 496 |
|
me1 = atid_Row(atom1) |
| 497 |
|
me2 = atid_Col(atom2) |
| 500 |
|
me2 = atid(atom2) |
| 501 |
|
#endif |
| 502 |
|
|
| 503 |
+ |
!!$ if (rij .ge. defaultCutoff) then |
| 504 |
+ |
!!$ write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw |
| 505 |
+ |
!!$ endif |
| 506 |
+ |
|
| 507 |
|
!! some variables we'll need independent of electrostatic type: |
| 508 |
|
|
| 509 |
|
riji = 1.0d0 / rij |
| 510 |
< |
|
| 510 |
> |
|
| 511 |
|
xhat = d(1) * riji |
| 512 |
|
yhat = d(2) * riji |
| 513 |
|
zhat = d(3) * riji |
| 514 |
|
|
| 366 |
– |
drdxj = xhat |
| 367 |
– |
drdyj = yhat |
| 368 |
– |
drdzj = zhat |
| 369 |
– |
|
| 515 |
|
!! logicals |
| 371 |
– |
|
| 516 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
| 517 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
| 518 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
| 519 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
| 520 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
| 521 |
|
|
| 522 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
| 523 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
| 524 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
| 525 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
| 526 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
| 527 |
|
|
| 528 |
|
if (i_is_Charge) then |
| 529 |
|
q_i = ElectrostaticMap(me1)%charge |
| 530 |
|
endif |
| 531 |
< |
|
| 531 |
> |
|
| 532 |
|
if (i_is_Dipole) then |
| 533 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
| 534 |
|
#ifdef IS_MPI |
| 545 |
|
if (i_is_SplitDipole) then |
| 546 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
| 547 |
|
endif |
| 548 |
< |
|
| 548 |
> |
|
| 549 |
|
endif |
| 550 |
|
|
| 551 |
|
if (i_is_Quadrupole) then |
| 578 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 579 |
|
endif |
| 580 |
|
|
| 435 |
– |
|
| 581 |
|
if (j_is_Charge) then |
| 582 |
|
q_j = ElectrostaticMap(me2)%charge |
| 583 |
|
endif |
| 584 |
< |
|
| 584 |
> |
|
| 585 |
|
if (j_is_Dipole) then |
| 586 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
| 587 |
|
#ifdef IS_MPI |
| 593 |
|
uz_j(2) = eFrame(6,atom2) |
| 594 |
|
uz_j(3) = eFrame(9,atom2) |
| 595 |
|
#endif |
| 596 |
< |
ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj |
| 596 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 597 |
|
|
| 598 |
|
if (j_is_SplitDipole) then |
| 599 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 629 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 630 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 631 |
|
endif |
| 632 |
< |
|
| 632 |
> |
|
| 633 |
|
epot = 0.0_dp |
| 634 |
|
dudx = 0.0_dp |
| 635 |
|
dudy = 0.0_dp |
| 646 |
|
if (i_is_Charge) then |
| 647 |
|
|
| 648 |
|
if (j_is_Charge) then |
| 504 |
– |
|
| 505 |
– |
vterm = pre11 * q_i * q_j * riji |
| 506 |
– |
vpair = vpair + vterm |
| 507 |
– |
epot = epot + sw*vterm |
| 649 |
|
|
| 650 |
< |
dudr = - sw * vterm * riji |
| 650 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
| 651 |
> |
if (screeningMethod .eq. DAMPED) then |
| 652 |
> |
f0 = derfc(dampingAlpha*rij) |
| 653 |
> |
varEXP = exp(-alpha2*rij*rij) |
| 654 |
> |
f1 = alphaPi*rij*varEXP + f0c |
| 655 |
> |
endif |
| 656 |
|
|
| 657 |
< |
dudx = dudx + dudr * drdxj |
| 658 |
< |
dudy = dudy + dudr * drdyj |
| 659 |
< |
dudz = dudz + dudr * drdzj |
| 660 |
< |
|
| 661 |
< |
endif |
| 657 |
> |
vterm = pre11 * q_i * q_j * (riji*f0 - rcuti*f0c) |
| 658 |
> |
vpair = vpair + vterm |
| 659 |
> |
epot = epot + sw*vterm |
| 660 |
> |
|
| 661 |
> |
dudr = -sw*pre11*q_i*q_j * riji * riji * f1 |
| 662 |
> |
|
| 663 |
> |
dudx = dudx + dudr * xhat |
| 664 |
> |
dudy = dudy + dudr * yhat |
| 665 |
> |
dudz = dudz + dudr * zhat |
| 666 |
|
|
| 667 |
< |
if (j_is_Dipole) then |
| 667 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 668 |
> |
if (screeningMethod .eq. DAMPED) then |
| 669 |
> |
f0 = derfc(dampingAlpha*rij) |
| 670 |
> |
varEXP = exp(-alpha2*rij*rij) |
| 671 |
> |
f1 = alphaPi*rij*varEXP + f0 |
| 672 |
> |
endif |
| 673 |
|
|
| 674 |
< |
if (j_is_SplitDipole) then |
| 675 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 521 |
< |
ri = 1.0_dp / BigR |
| 522 |
< |
scale = rij * ri |
| 523 |
< |
else |
| 524 |
< |
ri = riji |
| 525 |
< |
scale = 1.0_dp |
| 526 |
< |
endif |
| 527 |
< |
|
| 528 |
< |
ri2 = ri * ri |
| 529 |
< |
ri3 = ri2 * ri |
| 530 |
< |
sc2 = scale * scale |
| 674 |
> |
vterm = pre11 * q_i * q_j * ( riji*f0 - rcuti*f0c + & |
| 675 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
| 676 |
|
|
| 677 |
< |
pref = pre12 * q_i * mu_j |
| 678 |
< |
vterm = - pref * ct_j * ri2 * scale |
| 679 |
< |
vpair = vpair + vterm |
| 680 |
< |
epot = epot + sw * vterm |
| 677 |
> |
vpair = vpair + vterm |
| 678 |
> |
epot = epot + sw*vterm |
| 679 |
> |
|
| 680 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji*f1 - rcuti2*f1c) |
| 681 |
> |
|
| 682 |
> |
dudx = dudx + dudr * xhat |
| 683 |
> |
dudy = dudy + dudr * yhat |
| 684 |
> |
dudz = dudz + dudr * zhat |
| 685 |
|
|
| 686 |
< |
!! this has a + sign in the () because the rij vector is |
| 687 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 688 |
< |
!! as the point dipole, which is atom j in this case. |
| 689 |
< |
|
| 690 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 691 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 692 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 686 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
| 687 |
> |
preVal = pre11 * q_i * q_j |
| 688 |
> |
rfVal = preRF*rij*rij |
| 689 |
> |
vterm = preVal * ( riji + rfVal ) |
| 690 |
> |
|
| 691 |
> |
vpair = vpair + vterm |
| 692 |
> |
epot = epot + sw*vterm |
| 693 |
> |
|
| 694 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
| 695 |
> |
|
| 696 |
> |
dudx = dudx + dudr * xhat |
| 697 |
> |
dudy = dudy + dudr * yhat |
| 698 |
> |
dudz = dudz + dudr * zhat |
| 699 |
|
|
| 700 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
| 701 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
| 702 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
| 703 |
< |
|
| 700 |
> |
else |
| 701 |
> |
vterm = pre11 * q_i * q_j * riji |
| 702 |
> |
vpair = vpair + vterm |
| 703 |
> |
epot = epot + sw*vterm |
| 704 |
> |
|
| 705 |
> |
dudr = - sw * vterm * riji |
| 706 |
> |
|
| 707 |
> |
dudx = dudx + dudr * xhat |
| 708 |
> |
dudy = dudy + dudr * yhat |
| 709 |
> |
dudz = dudz + dudr * zhat |
| 710 |
> |
|
| 711 |
> |
endif |
| 712 |
> |
|
| 713 |
|
endif |
| 714 |
|
|
| 715 |
+ |
if (j_is_Dipole) then |
| 716 |
+ |
|
| 717 |
+ |
pref = pre12 * q_i * mu_j |
| 718 |
+ |
|
| 719 |
+ |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
| 720 |
+ |
!!$ ri2 = riji * riji |
| 721 |
+ |
!!$ ri3 = ri2 * riji |
| 722 |
+ |
!!$ |
| 723 |
+ |
!!$ pref = pre12 * q_i * mu_j |
| 724 |
+ |
!!$ vterm = - pref * ct_j * (ri2 - rcuti2) |
| 725 |
+ |
!!$ vpair = vpair + vterm |
| 726 |
+ |
!!$ epot = epot + sw*vterm |
| 727 |
+ |
!!$ |
| 728 |
+ |
!!$ !! this has a + sign in the () because the rij vector is |
| 729 |
+ |
!!$ !! r_j - r_i and the charge-dipole potential takes the origin |
| 730 |
+ |
!!$ !! as the point dipole, which is atom j in this case. |
| 731 |
+ |
!!$ |
| 732 |
+ |
!!$ dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
| 733 |
+ |
!!$ - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
| 734 |
+ |
!!$ dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
| 735 |
+ |
!!$ - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
| 736 |
+ |
!!$ dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
| 737 |
+ |
!!$ - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
| 738 |
+ |
!!$ |
| 739 |
+ |
!!$ duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
| 740 |
+ |
!!$ duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
| 741 |
+ |
!!$ duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
| 742 |
+ |
!!$ |
| 743 |
+ |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
| 744 |
+ |
|
| 745 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
| 746 |
+ |
ri2 = riji * riji |
| 747 |
+ |
ri3 = ri2 * riji |
| 748 |
+ |
|
| 749 |
+ |
pref = pre12 * q_i * mu_j |
| 750 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
| 751 |
+ |
vpair = vpair + vterm |
| 752 |
+ |
epot = epot + sw*vterm |
| 753 |
+ |
|
| 754 |
+ |
!! this has a + sign in the () because the rij vector is |
| 755 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 756 |
+ |
!! as the point dipole, which is atom j in this case. |
| 757 |
+ |
|
| 758 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
| 759 |
+ |
preRF2*uz_j(1) ) |
| 760 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
| 761 |
+ |
preRF2*uz_j(2) ) |
| 762 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
| 763 |
+ |
preRF2*uz_j(3) ) |
| 764 |
+ |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
| 765 |
+ |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
| 766 |
+ |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
| 767 |
+ |
|
| 768 |
+ |
else |
| 769 |
+ |
if (j_is_SplitDipole) then |
| 770 |
+ |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 771 |
+ |
ri = 1.0_dp / BigR |
| 772 |
+ |
scale = rij * ri |
| 773 |
+ |
else |
| 774 |
+ |
ri = riji |
| 775 |
+ |
scale = 1.0_dp |
| 776 |
+ |
endif |
| 777 |
+ |
|
| 778 |
+ |
ri2 = ri * ri |
| 779 |
+ |
ri3 = ri2 * ri |
| 780 |
+ |
sc2 = scale * scale |
| 781 |
+ |
|
| 782 |
+ |
pref = pre12 * q_i * mu_j |
| 783 |
+ |
vterm = - pref * ct_j * ri2 * scale |
| 784 |
+ |
vpair = vpair + vterm |
| 785 |
+ |
epot = epot + sw*vterm |
| 786 |
+ |
|
| 787 |
+ |
!! this has a + sign in the () because the rij vector is |
| 788 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 789 |
+ |
!! as the point dipole, which is atom j in this case. |
| 790 |
+ |
|
| 791 |
+ |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 792 |
+ |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 793 |
+ |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 794 |
+ |
|
| 795 |
+ |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
| 796 |
+ |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
| 797 |
+ |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
| 798 |
+ |
|
| 799 |
+ |
endif |
| 800 |
+ |
endif |
| 801 |
+ |
|
| 802 |
|
if (j_is_Quadrupole) then |
| 803 |
|
ri2 = riji * riji |
| 804 |
|
ri3 = ri2 * riji |
| 807 |
|
cy2 = cy_j * cy_j |
| 808 |
|
cz2 = cz_j * cz_j |
| 809 |
|
|
| 810 |
< |
|
| 811 |
< |
pref = pre14 * q_i / 1.0_dp |
| 812 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 813 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 814 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 815 |
< |
vpair = vpair + vterm |
| 816 |
< |
epot = epot + sw * vterm |
| 817 |
< |
|
| 818 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 819 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 820 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 821 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 822 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 823 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 824 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 825 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 826 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 827 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 828 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 829 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 810 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
| 811 |
> |
!!$ pref = pre14 * q_i / 3.0_dp |
| 812 |
> |
!!$ vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 813 |
> |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 814 |
> |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 815 |
> |
!!$ vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 816 |
> |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 817 |
> |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 818 |
> |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
| 819 |
> |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
| 820 |
> |
!!$ |
| 821 |
> |
!!$ dudx = dudx - (5.0_dp * & |
| 822 |
> |
!!$ (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
| 823 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
| 824 |
> |
!!$ qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
| 825 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
| 826 |
> |
!!$ qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
| 827 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
| 828 |
> |
!!$ qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
| 829 |
> |
!!$ dudy = dudy - (5.0_dp * & |
| 830 |
> |
!!$ (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
| 831 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
| 832 |
> |
!!$ qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
| 833 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
| 834 |
> |
!!$ qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
| 835 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
| 836 |
> |
!!$ qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
| 837 |
> |
!!$ dudz = dudz - (5.0_dp * & |
| 838 |
> |
!!$ (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
| 839 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
| 840 |
> |
!!$ qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
| 841 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
| 842 |
> |
!!$ qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
| 843 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
| 844 |
> |
!!$ qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
| 845 |
> |
!!$ |
| 846 |
> |
!!$ dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
| 847 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
| 848 |
> |
!!$ dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
| 849 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
| 850 |
> |
!!$ dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
| 851 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
| 852 |
> |
!!$ |
| 853 |
> |
!!$ duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
| 854 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
| 855 |
> |
!!$ duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
| 856 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
| 857 |
> |
!!$ duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
| 858 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
| 859 |
> |
!!$ |
| 860 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
| 861 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
| 862 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
| 863 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
| 864 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
| 865 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
| 866 |
> |
!!$ |
| 867 |
> |
!!$ else |
| 868 |
> |
pref = pre14 * q_i / 3.0_dp |
| 869 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 870 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 871 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 872 |
> |
vpair = vpair + vterm |
| 873 |
> |
epot = epot + sw*vterm |
| 874 |
> |
|
| 875 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
| 876 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 877 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 878 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 879 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
| 880 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 881 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 882 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 883 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
| 884 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 885 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 886 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 887 |
> |
|
| 888 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
| 889 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
| 890 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
| 891 |
> |
|
| 892 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
| 893 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
| 894 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
| 895 |
> |
|
| 896 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
| 897 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
| 898 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
| 899 |
|
|
| 900 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
| 581 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
| 582 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
| 583 |
< |
|
| 584 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
| 585 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
| 586 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
| 587 |
< |
|
| 588 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
| 589 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
| 590 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
| 900 |
> |
!!$ endif |
| 901 |
|
endif |
| 592 |
– |
|
| 902 |
|
endif |
| 903 |
< |
|
| 903 |
> |
|
| 904 |
|
if (i_is_Dipole) then |
| 905 |
< |
|
| 905 |
> |
|
| 906 |
|
if (j_is_Charge) then |
| 907 |
+ |
|
| 908 |
+ |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
| 909 |
+ |
ri2 = riji * riji |
| 910 |
+ |
ri3 = ri2 * riji |
| 911 |
+ |
|
| 912 |
+ |
pref = pre12 * q_j * mu_i |
| 913 |
+ |
pot_term = ri2 - rcuti2 |
| 914 |
+ |
vterm = pref * ct_i * pot_term |
| 915 |
+ |
vpair = vpair + vterm |
| 916 |
+ |
epot = epot + sw*vterm |
| 917 |
+ |
|
| 918 |
+ |
dudx = dudx + sw*pref * ( ri3*(uz_i(1)-3.0d0*ct_i*xhat) ) |
| 919 |
+ |
dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) ) |
| 920 |
+ |
dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) ) |
| 921 |
+ |
|
| 922 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
| 923 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
| 924 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
| 925 |
|
|
| 926 |
< |
if (i_is_SplitDipole) then |
| 927 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 928 |
< |
ri = 1.0_dp / BigR |
| 602 |
< |
scale = rij * ri |
| 603 |
< |
else |
| 604 |
< |
ri = riji |
| 605 |
< |
scale = 1.0_dp |
| 606 |
< |
endif |
| 926 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 927 |
> |
ri2 = riji * riji |
| 928 |
> |
ri3 = ri2 * riji |
| 929 |
|
|
| 930 |
< |
ri2 = ri * ri |
| 931 |
< |
ri3 = ri2 * ri |
| 932 |
< |
sc2 = scale * scale |
| 930 |
> |
pref = pre12 * q_j * mu_i |
| 931 |
> |
pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff ) |
| 932 |
> |
vterm = pref * ct_i * pot_term |
| 933 |
> |
vpair = vpair + vterm |
| 934 |
> |
epot = epot + sw*vterm |
| 935 |
|
|
| 936 |
< |
pref = pre12 * q_j * mu_i |
| 937 |
< |
vterm = pref * ct_i * ri2 * scale |
| 938 |
< |
vpair = vpair + vterm |
| 939 |
< |
epot = epot + sw * vterm |
| 936 |
> |
dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) ) |
| 937 |
> |
dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) ) |
| 938 |
> |
dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) ) |
| 939 |
> |
|
| 940 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
| 941 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
| 942 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
| 943 |
|
|
| 944 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 945 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 946 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 944 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
| 945 |
> |
ri2 = riji * riji |
| 946 |
> |
ri3 = ri2 * riji |
| 947 |
|
|
| 948 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
| 949 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
| 950 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
| 951 |
< |
endif |
| 948 |
> |
pref = pre12 * q_j * mu_i |
| 949 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
| 950 |
> |
vpair = vpair + vterm |
| 951 |
> |
epot = epot + sw*vterm |
| 952 |
> |
|
| 953 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
| 954 |
> |
preRF2*uz_i(1) ) |
| 955 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
| 956 |
> |
preRF2*uz_i(2) ) |
| 957 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
| 958 |
> |
preRF2*uz_i(3) ) |
| 959 |
> |
|
| 960 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
| 961 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
| 962 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
| 963 |
|
|
| 626 |
– |
if (j_is_Dipole) then |
| 627 |
– |
|
| 628 |
– |
if (i_is_SplitDipole) then |
| 629 |
– |
if (j_is_SplitDipole) then |
| 630 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
| 631 |
– |
else |
| 632 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 633 |
– |
endif |
| 634 |
– |
ri = 1.0_dp / BigR |
| 635 |
– |
scale = rij * ri |
| 964 |
|
else |
| 965 |
< |
if (j_is_SplitDipole) then |
| 966 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 965 |
> |
if (i_is_SplitDipole) then |
| 966 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 967 |
|
ri = 1.0_dp / BigR |
| 968 |
< |
scale = rij * ri |
| 969 |
< |
else |
| 968 |
> |
scale = rij * ri |
| 969 |
> |
else |
| 970 |
|
ri = riji |
| 971 |
|
scale = 1.0_dp |
| 972 |
|
endif |
| 973 |
< |
endif |
| 973 |
> |
|
| 974 |
> |
ri2 = ri * ri |
| 975 |
> |
ri3 = ri2 * ri |
| 976 |
> |
sc2 = scale * scale |
| 977 |
|
|
| 978 |
+ |
pref = pre12 * q_j * mu_i |
| 979 |
+ |
vterm = pref * ct_i * ri2 * scale |
| 980 |
+ |
vpair = vpair + vterm |
| 981 |
+ |
epot = epot + sw*vterm |
| 982 |
+ |
|
| 983 |
+ |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 984 |
+ |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 985 |
+ |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 986 |
+ |
|
| 987 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
| 988 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
| 989 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
| 990 |
+ |
endif |
| 991 |
+ |
endif |
| 992 |
+ |
|
| 993 |
+ |
if (j_is_Dipole) then |
| 994 |
|
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 995 |
< |
|
| 996 |
< |
ri2 = ri * ri |
| 997 |
< |
ri3 = ri2 * ri |
| 995 |
> |
|
| 996 |
> |
ri2 = riji * riji |
| 997 |
> |
ri3 = ri2 * riji |
| 998 |
|
ri4 = ri2 * ri2 |
| 652 |
– |
sc2 = scale * scale |
| 653 |
– |
|
| 654 |
– |
pref = pre22 * mu_i * mu_j |
| 655 |
– |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 656 |
– |
vpair = vpair + vterm |
| 657 |
– |
epot = epot + sw * vterm |
| 999 |
|
|
| 1000 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 1000 |
> |
pref = pre22 * mu_i * mu_j |
| 1001 |
|
|
| 1002 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 1003 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 1004 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 1002 |
> |
!!$ if (summationMethod .eq. SHIFTED_POTENTIAL) then |
| 1003 |
> |
!!$ a0 = ct_ij - 3.0d0 * ct_i * ct_j |
| 1004 |
> |
!!$ pot_term = ri3 - rcuti3 |
| 1005 |
> |
!!$ |
| 1006 |
> |
!!$ vterm = pref*pot_term*a0 |
| 1007 |
> |
!!$ vpair = vpair + vterm |
| 1008 |
> |
!!$ epot = epot + sw*vterm |
| 1009 |
> |
!!$ |
| 1010 |
> |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
| 1011 |
> |
!!$ |
| 1012 |
> |
!!$ dudx = dudx + sw*pref*3.0d0*ri4 & |
| 1013 |
> |
!!$ * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 1014 |
> |
!!$ dudy = dudy + sw*pref*3.0d0*ri4 & |
| 1015 |
> |
!!$ * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 1016 |
> |
!!$ dudz = dudz + sw*pref*3.0d0*ri4 & |
| 1017 |
> |
!!$ * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 1018 |
> |
!!$ |
| 1019 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( pot_term & |
| 1020 |
> |
!!$ * (uz_j(1) - 3.0d0*ct_j*xhat) ) |
| 1021 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( pot_term & |
| 1022 |
> |
!!$ * (uz_j(2) - 3.0d0*ct_j*yhat) ) |
| 1023 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( pot_term & |
| 1024 |
> |
!!$ * (uz_j(3) - 3.0d0*ct_j*zhat) ) |
| 1025 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*( pot_term & |
| 1026 |
> |
!!$ * (uz_i(1) - 3.0d0*ct_i*xhat) ) |
| 1027 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*( pot_term & |
| 1028 |
> |
!!$ * (uz_i(2) - 3.0d0*ct_i*yhat) ) |
| 1029 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*( pot_term & |
| 1030 |
> |
!!$ * (uz_i(3) - 3.0d0*ct_i*zhat) ) |
| 1031 |
> |
!!$ |
| 1032 |
> |
!!$ elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 1033 |
> |
!!$ a0 = ct_ij - 3.0d0 * ct_i * ct_j |
| 1034 |
> |
!!$ pot_term = ri3 - rcuti3 + 3.0d0*rcuti4*( rij - defaultCutoff ) |
| 1035 |
> |
!!$ |
| 1036 |
> |
!!$ vterm = pref*pot_term*a0 |
| 1037 |
> |
!!$ vpair = vpair + vterm |
| 1038 |
> |
!!$ epot = epot + sw*vterm |
| 1039 |
> |
!!$ |
| 1040 |
> |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
| 1041 |
> |
!!$ |
| 1042 |
> |
!!$ dudx = dudx + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
| 1043 |
> |
!!$ * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 1044 |
> |
!!$ dudy = dudy + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
| 1045 |
> |
!!$ * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 1046 |
> |
!!$ dudz = dudz + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
| 1047 |
> |
!!$ * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 1048 |
> |
!!$ |
| 1049 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( pot_term & |
| 1050 |
> |
!!$ * (uz_j(1) - 3.0d0*ct_j*xhat) ) |
| 1051 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( pot_term & |
| 1052 |
> |
!!$ * (uz_j(2) - 3.0d0*ct_j*yhat) ) |
| 1053 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( pot_term & |
| 1054 |
> |
!!$ * (uz_j(3) - 3.0d0*ct_j*zhat) ) |
| 1055 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*( pot_term & |
| 1056 |
> |
!!$ * (uz_i(1) - 3.0d0*ct_i*xhat) ) |
| 1057 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*( pot_term & |
| 1058 |
> |
!!$ * (uz_i(2) - 3.0d0*ct_i*yhat) ) |
| 1059 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*( pot_term & |
| 1060 |
> |
!!$ * (uz_i(3) - 3.0d0*ct_i*zhat) ) |
| 1061 |
> |
!!$ |
| 1062 |
> |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
| 1063 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
| 1064 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
| 1065 |
> |
preRF2*ct_ij ) |
| 1066 |
> |
vpair = vpair + vterm |
| 1067 |
> |
epot = epot + sw*vterm |
| 1068 |
> |
|
| 1069 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
| 1070 |
> |
|
| 1071 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
| 1072 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 1073 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
| 1074 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 1075 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
| 1076 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 1077 |
> |
|
| 1078 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
| 1079 |
> |
- preRF2*uz_j(1)) |
| 1080 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
| 1081 |
> |
- preRF2*uz_j(2)) |
| 1082 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
| 1083 |
> |
- preRF2*uz_j(3)) |
| 1084 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
| 1085 |
> |
- preRF2*uz_i(1)) |
| 1086 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
| 1087 |
> |
- preRF2*uz_i(2)) |
| 1088 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
| 1089 |
> |
- preRF2*uz_i(3)) |
| 1090 |
|
|
| 1091 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 1092 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 1093 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 1091 |
> |
else |
| 1092 |
> |
if (i_is_SplitDipole) then |
| 1093 |
> |
if (j_is_SplitDipole) then |
| 1094 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
| 1095 |
> |
else |
| 1096 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 1097 |
> |
endif |
| 1098 |
> |
ri = 1.0_dp / BigR |
| 1099 |
> |
scale = rij * ri |
| 1100 |
> |
else |
| 1101 |
> |
if (j_is_SplitDipole) then |
| 1102 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 1103 |
> |
ri = 1.0_dp / BigR |
| 1104 |
> |
scale = rij * ri |
| 1105 |
> |
else |
| 1106 |
> |
ri = riji |
| 1107 |
> |
scale = 1.0_dp |
| 1108 |
> |
endif |
| 1109 |
> |
endif |
| 1110 |
> |
|
| 1111 |
> |
sc2 = scale * scale |
| 1112 |
|
|
| 1113 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 1114 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 1115 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 1113 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 1114 |
> |
vpair = vpair + vterm |
| 1115 |
> |
epot = epot + sw*vterm |
| 1116 |
> |
|
| 1117 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 1118 |
> |
|
| 1119 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
| 1120 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 1121 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
| 1122 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 1123 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
| 1124 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 1125 |
> |
|
| 1126 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
| 1127 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 1128 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
| 1129 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 1130 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
| 1131 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 1132 |
> |
|
| 1133 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
| 1134 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 1135 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
| 1136 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 1137 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
| 1138 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 1139 |
> |
endif |
| 1140 |
|
endif |
| 673 |
– |
|
| 1141 |
|
endif |
| 1142 |
|
|
| 1143 |
|
if (i_is_Quadrupole) then |
| 1144 |
|
if (j_is_Charge) then |
| 1145 |
< |
|
| 1145 |
> |
|
| 1146 |
|
ri2 = riji * riji |
| 1147 |
|
ri3 = ri2 * riji |
| 1148 |
|
ri4 = ri2 * ri2 |
| 1149 |
|
cx2 = cx_i * cx_i |
| 1150 |
|
cy2 = cy_i * cy_i |
| 1151 |
|
cz2 = cz_i * cz_i |
| 1152 |
< |
|
| 1153 |
< |
pref = pre14 * q_j / 1.0_dp |
| 1154 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1155 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1156 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 1157 |
< |
vpair = vpair + vterm |
| 1158 |
< |
epot = epot + sw * vterm |
| 1159 |
< |
|
| 1160 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 1161 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 1162 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 1163 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 1164 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 1165 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 1166 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 1167 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 1168 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 1169 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 1170 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 1171 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 1172 |
< |
|
| 1173 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
| 1174 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
| 1175 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
| 1176 |
< |
|
| 1177 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
| 1178 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
| 1179 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
| 1180 |
< |
|
| 1181 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
| 1182 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
| 1183 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
| 1152 |
> |
|
| 1153 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
| 1154 |
> |
!!$ pref = pre14 * q_j / 3.0_dp |
| 1155 |
> |
!!$ vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1156 |
> |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1157 |
> |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 1158 |
> |
!!$ vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1159 |
> |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1160 |
> |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 1161 |
> |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
| 1162 |
> |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
| 1163 |
> |
!!$ |
| 1164 |
> |
!!$ dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
| 1165 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
| 1166 |
> |
!!$ qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
| 1167 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
| 1168 |
> |
!!$ qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
| 1169 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
| 1170 |
> |
!!$ qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
| 1171 |
> |
!!$ dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
| 1172 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
| 1173 |
> |
!!$ qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
| 1174 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
| 1175 |
> |
!!$ qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
| 1176 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
| 1177 |
> |
!!$ qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
| 1178 |
> |
!!$ dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
| 1179 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
| 1180 |
> |
!!$ qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
| 1181 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
| 1182 |
> |
!!$ qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
| 1183 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
| 1184 |
> |
!!$ qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
| 1185 |
> |
!!$ |
| 1186 |
> |
!!$ dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
| 1187 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
| 1188 |
> |
!!$ dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
| 1189 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
| 1190 |
> |
!!$ dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
| 1191 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
| 1192 |
> |
!!$ |
| 1193 |
> |
!!$ duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
| 1194 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
| 1195 |
> |
!!$ duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
| 1196 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
| 1197 |
> |
!!$ duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
| 1198 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
| 1199 |
> |
!!$ |
| 1200 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
| 1201 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
| 1202 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
| 1203 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
| 1204 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
| 1205 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
| 1206 |
> |
!!$ |
| 1207 |
> |
!!$ else |
| 1208 |
> |
pref = pre14 * q_j / 3.0_dp |
| 1209 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1210 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1211 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 1212 |
> |
vpair = vpair + vterm |
| 1213 |
> |
epot = epot + sw*vterm |
| 1214 |
> |
|
| 1215 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
| 1216 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 1217 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 1218 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 1219 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
| 1220 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 1221 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 1222 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 1223 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
| 1224 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 1225 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 1226 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 1227 |
> |
|
| 1228 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
| 1229 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
| 1230 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
| 1231 |
> |
|
| 1232 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
| 1233 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
| 1234 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
| 1235 |
> |
|
| 1236 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
| 1237 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
| 1238 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
| 1239 |
> |
!!$ endif |
| 1240 |
|
endif |
| 1241 |
|
endif |
| 1242 |
< |
|
| 1243 |
< |
|
| 1242 |
> |
|
| 1243 |
> |
|
| 1244 |
|
if (do_pot) then |
| 1245 |
|
#ifdef IS_MPI |
| 1246 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
| 1247 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
| 1246 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
| 1247 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
| 1248 |
|
#else |
| 1249 |
|
pot = pot + epot |
| 1250 |
|
#endif |
| 1251 |
|
endif |
| 1252 |
< |
|
| 1252 |
> |
|
| 1253 |
|
#ifdef IS_MPI |
| 1254 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 1255 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 1256 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 1257 |
< |
|
| 1257 |
> |
|
| 1258 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 1259 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 1260 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 1261 |
< |
|
| 1261 |
> |
|
| 1262 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 1263 |
|
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1264 |
|
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1293 |
|
f(1,atom1) = f(1,atom1) + dudx |
| 1294 |
|
f(2,atom1) = f(2,atom1) + dudy |
| 1295 |
|
f(3,atom1) = f(3,atom1) + dudz |
| 1296 |
< |
|
| 1296 |
> |
|
| 1297 |
|
f(1,atom2) = f(1,atom2) - dudx |
| 1298 |
|
f(2,atom2) = f(2,atom2) - dudy |
| 1299 |
|
f(3,atom2) = f(3,atom2) - dudz |
| 1300 |
< |
|
| 1300 |
> |
|
| 1301 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 1302 |
|
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1303 |
|
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1329 |
|
endif |
| 1330 |
|
|
| 1331 |
|
#endif |
| 1332 |
< |
|
| 1332 |
> |
|
| 1333 |
|
#ifdef IS_MPI |
| 1334 |
|
id1 = AtomRowToGlobal(atom1) |
| 1335 |
|
id2 = AtomColToGlobal(atom2) |
| 1339 |
|
#endif |
| 1340 |
|
|
| 1341 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 1342 |
< |
|
| 1342 |
> |
|
| 1343 |
|
fpair(1) = fpair(1) + dudx |
| 1344 |
|
fpair(2) = fpair(2) + dudy |
| 1345 |
|
fpair(3) = fpair(3) + dudz |
| 1348 |
|
|
| 1349 |
|
return |
| 1350 |
|
end subroutine doElectrostaticPair |
| 1351 |
< |
|
| 1351 |
> |
|
| 1352 |
> |
subroutine destroyElectrostaticTypes() |
| 1353 |
> |
|
| 1354 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
| 1355 |
> |
|
| 1356 |
> |
end subroutine destroyElectrostaticTypes |
| 1357 |
> |
|
| 1358 |
> |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
| 1359 |
> |
logical, intent(in) :: do_pot |
| 1360 |
> |
integer, intent(in) :: atom1 |
| 1361 |
> |
integer :: atid1 |
| 1362 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1363 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
| 1364 |
> |
real(kind=dp) :: mu1, c1 |
| 1365 |
> |
real(kind=dp) :: preVal, epot, mypot |
| 1366 |
> |
real(kind=dp) :: eix, eiy, eiz |
| 1367 |
> |
|
| 1368 |
> |
! this is a local only array, so we use the local atom type id's: |
| 1369 |
> |
atid1 = atid(atom1) |
| 1370 |
> |
|
| 1371 |
> |
if (.not.summationMethodChecked) then |
| 1372 |
> |
call checkSummationMethod() |
| 1373 |
> |
endif |
| 1374 |
> |
|
| 1375 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
| 1376 |
> |
if (ElectrostaticMap(atid1)%is_Dipole) then |
| 1377 |
> |
mu1 = getDipoleMoment(atid1) |
| 1378 |
> |
|
| 1379 |
> |
preVal = pre22 * preRF2 * mu1*mu1 |
| 1380 |
> |
mypot = mypot - 0.5d0*preVal |
| 1381 |
> |
|
| 1382 |
> |
! The self-correction term adds into the reaction field vector |
| 1383 |
> |
|
| 1384 |
> |
eix = preVal * eFrame(3,atom1) |
| 1385 |
> |
eiy = preVal * eFrame(6,atom1) |
| 1386 |
> |
eiz = preVal * eFrame(9,atom1) |
| 1387 |
> |
|
| 1388 |
> |
! once again, this is self-self, so only the local arrays are needed |
| 1389 |
> |
! even for MPI jobs: |
| 1390 |
> |
|
| 1391 |
> |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
| 1392 |
> |
eFrame(9,atom1)*eiy |
| 1393 |
> |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
| 1394 |
> |
eFrame(3,atom1)*eiz |
| 1395 |
> |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
| 1396 |
> |
eFrame(6,atom1)*eix |
| 1397 |
> |
|
| 1398 |
> |
endif |
| 1399 |
> |
|
| 1400 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 1401 |
> |
if (ElectrostaticMap(atid1)%is_Charge) then |
| 1402 |
> |
c1 = getCharge(atid1) |
| 1403 |
> |
|
| 1404 |
> |
if (screeningMethod .eq. DAMPED) then |
| 1405 |
> |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
| 1406 |
> |
dampingAlpha*invRootPi) * c1 * c1 |
| 1407 |
> |
|
| 1408 |
> |
else |
| 1409 |
> |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
| 1410 |
> |
|
| 1411 |
> |
endif |
| 1412 |
> |
endif |
| 1413 |
> |
endif |
| 1414 |
> |
|
| 1415 |
> |
return |
| 1416 |
> |
end subroutine self_self |
| 1417 |
> |
|
| 1418 |
> |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
| 1419 |
> |
f, t, do_pot) |
| 1420 |
> |
logical, intent(in) :: do_pot |
| 1421 |
> |
integer, intent(in) :: atom1 |
| 1422 |
> |
integer, intent(in) :: atom2 |
| 1423 |
> |
logical :: i_is_Charge, j_is_Charge |
| 1424 |
> |
logical :: i_is_Dipole, j_is_Dipole |
| 1425 |
> |
integer :: atid1 |
| 1426 |
> |
integer :: atid2 |
| 1427 |
> |
real(kind=dp), intent(in) :: rij |
| 1428 |
> |
real(kind=dp), intent(in) :: sw |
| 1429 |
> |
real(kind=dp), intent(in), dimension(3) :: d |
| 1430 |
> |
real(kind=dp), intent(inout) :: vpair |
| 1431 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1432 |
> |
real(kind=dp), dimension(3,nLocal) :: f |
| 1433 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
| 1434 |
> |
real (kind = dp), dimension(3) :: duduz_i |
| 1435 |
> |
real (kind = dp), dimension(3) :: duduz_j |
| 1436 |
> |
real (kind = dp), dimension(3) :: uz_i |
| 1437 |
> |
real (kind = dp), dimension(3) :: uz_j |
| 1438 |
> |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
| 1439 |
> |
real(kind=dp) :: xhat, yhat, zhat |
| 1440 |
> |
real(kind=dp) :: ct_i, ct_j |
| 1441 |
> |
real(kind=dp) :: ri2, ri3, riji, vterm |
| 1442 |
> |
real(kind=dp) :: pref, preVal, rfVal, myPot |
| 1443 |
> |
real(kind=dp) :: dudx, dudy, dudz, dudr |
| 1444 |
> |
|
| 1445 |
> |
if (.not.summationMethodChecked) then |
| 1446 |
> |
call checkSummationMethod() |
| 1447 |
> |
endif |
| 1448 |
> |
|
| 1449 |
> |
dudx = 0.0d0 |
| 1450 |
> |
dudy = 0.0d0 |
| 1451 |
> |
dudz = 0.0d0 |
| 1452 |
> |
|
| 1453 |
> |
riji = 1.0d0/rij |
| 1454 |
> |
|
| 1455 |
> |
xhat = d(1) * riji |
| 1456 |
> |
yhat = d(2) * riji |
| 1457 |
> |
zhat = d(3) * riji |
| 1458 |
> |
|
| 1459 |
> |
! this is a local only array, so we use the local atom type id's: |
| 1460 |
> |
atid1 = atid(atom1) |
| 1461 |
> |
atid2 = atid(atom2) |
| 1462 |
> |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
| 1463 |
> |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
| 1464 |
> |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
| 1465 |
> |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
| 1466 |
> |
|
| 1467 |
> |
if (i_is_Charge.and.j_is_Charge) then |
| 1468 |
> |
q_i = ElectrostaticMap(atid1)%charge |
| 1469 |
> |
q_j = ElectrostaticMap(atid2)%charge |
| 1470 |
> |
|
| 1471 |
> |
preVal = pre11 * q_i * q_j |
| 1472 |
> |
rfVal = preRF*rij*rij |
| 1473 |
> |
vterm = preVal * rfVal |
| 1474 |
> |
|
| 1475 |
> |
myPot = myPot + sw*vterm |
| 1476 |
> |
|
| 1477 |
> |
dudr = sw*preVal * 2.0d0*rfVal*riji |
| 1478 |
> |
|
| 1479 |
> |
dudx = dudx + dudr * xhat |
| 1480 |
> |
dudy = dudy + dudr * yhat |
| 1481 |
> |
dudz = dudz + dudr * zhat |
| 1482 |
> |
|
| 1483 |
> |
elseif (i_is_Charge.and.j_is_Dipole) then |
| 1484 |
> |
q_i = ElectrostaticMap(atid1)%charge |
| 1485 |
> |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
| 1486 |
> |
uz_j(1) = eFrame(3,atom2) |
| 1487 |
> |
uz_j(2) = eFrame(6,atom2) |
| 1488 |
> |
uz_j(3) = eFrame(9,atom2) |
| 1489 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 1490 |
> |
|
| 1491 |
> |
ri2 = riji * riji |
| 1492 |
> |
ri3 = ri2 * riji |
| 1493 |
> |
|
| 1494 |
> |
pref = pre12 * q_i * mu_j |
| 1495 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
| 1496 |
> |
myPot = myPot + sw*vterm |
| 1497 |
> |
|
| 1498 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
| 1499 |
> |
- preRF2*uz_j(1) ) |
| 1500 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
| 1501 |
> |
- preRF2*uz_j(2) ) |
| 1502 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
| 1503 |
> |
- preRF2*uz_j(3) ) |
| 1504 |
> |
|
| 1505 |
> |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
| 1506 |
> |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
| 1507 |
> |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
| 1508 |
> |
|
| 1509 |
> |
elseif (i_is_Dipole.and.j_is_Charge) then |
| 1510 |
> |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
| 1511 |
> |
q_j = ElectrostaticMap(atid2)%charge |
| 1512 |
> |
uz_i(1) = eFrame(3,atom1) |
| 1513 |
> |
uz_i(2) = eFrame(6,atom1) |
| 1514 |
> |
uz_i(3) = eFrame(9,atom1) |
| 1515 |
> |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 1516 |
> |
|
| 1517 |
> |
ri2 = riji * riji |
| 1518 |
> |
ri3 = ri2 * riji |
| 1519 |
> |
|
| 1520 |
> |
pref = pre12 * q_j * mu_i |
| 1521 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
| 1522 |
> |
myPot = myPot + sw*vterm |
| 1523 |
> |
|
| 1524 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
| 1525 |
> |
- preRF2*uz_i(1) ) |
| 1526 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
| 1527 |
> |
- preRF2*uz_i(2) ) |
| 1528 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
| 1529 |
> |
- preRF2*uz_i(3) ) |
| 1530 |
> |
|
| 1531 |
> |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
| 1532 |
> |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
| 1533 |
> |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
| 1534 |
> |
|
| 1535 |
> |
endif |
| 1536 |
> |
|
| 1537 |
> |
|
| 1538 |
> |
! accumulate the forces and torques resulting from the self term |
| 1539 |
> |
f(1,atom1) = f(1,atom1) + dudx |
| 1540 |
> |
f(2,atom1) = f(2,atom1) + dudy |
| 1541 |
> |
f(3,atom1) = f(3,atom1) + dudz |
| 1542 |
> |
|
| 1543 |
> |
f(1,atom2) = f(1,atom2) - dudx |
| 1544 |
> |
f(2,atom2) = f(2,atom2) - dudy |
| 1545 |
> |
f(3,atom2) = f(3,atom2) - dudz |
| 1546 |
> |
|
| 1547 |
> |
if (i_is_Dipole) then |
| 1548 |
> |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1549 |
> |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1550 |
> |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 1551 |
> |
elseif (j_is_Dipole) then |
| 1552 |
> |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 1553 |
> |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 1554 |
> |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 1555 |
> |
endif |
| 1556 |
> |
|
| 1557 |
> |
return |
| 1558 |
> |
end subroutine rf_self_excludes |
| 1559 |
> |
|
| 1560 |
|
end module electrostatic_module |
