| 47 |
|
use vector_class |
| 48 |
|
use simulation |
| 49 |
|
use status |
| 50 |
+ |
use interpolation |
| 51 |
|
#ifdef IS_MPI |
| 52 |
|
use mpiSimulation |
| 53 |
|
#endif |
| 55 |
|
|
| 56 |
|
PRIVATE |
| 57 |
|
|
| 58 |
+ |
|
| 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 |
| 66 |
|
!! all were computed assuming distances are measured in angstroms |
| 67 |
|
!! Charge-Charge, assuming charges are measured in electrons |
| 68 |
< |
real(kind=dp), parameter :: pre11 = 332.0637778_dp |
| 68 |
> |
real(kind=dp), parameter :: pre11 = 332.0637778d0 |
| 69 |
|
!! Charge-Dipole, assuming charges are measured in electrons, and |
| 70 |
|
!! dipoles are measured in debyes |
| 71 |
< |
real(kind=dp), parameter :: pre12 = 69.13373_dp |
| 71 |
> |
real(kind=dp), parameter :: pre12 = 69.13373d0 |
| 72 |
|
!! Dipole-Dipole, assuming dipoles are measured in debyes |
| 73 |
< |
real(kind=dp), parameter :: pre22 = 14.39325_dp |
| 73 |
> |
real(kind=dp), parameter :: pre22 = 14.39325d0 |
| 74 |
|
!! Charge-Quadrupole, assuming charges are measured in electrons, and |
| 75 |
|
!! quadrupoles are measured in 10^-26 esu cm^2 |
| 76 |
|
!! This unit is also known affectionately as an esu centi-barn. |
| 77 |
< |
real(kind=dp), parameter :: pre14 = 69.13373_dp |
| 77 |
> |
real(kind=dp), parameter :: pre14 = 69.13373d0 |
| 78 |
|
|
| 79 |
< |
!! variables to handle different summation methods for long-range electrostatics: |
| 79 |
> |
real(kind=dp), parameter :: zero = 0.0d0 |
| 80 |
> |
|
| 81 |
> |
!! number of points for electrostatic splines |
| 82 |
> |
integer, parameter :: np = 100 |
| 83 |
> |
|
| 84 |
> |
!! variables to handle different summation methods for long-range |
| 85 |
> |
!! electrostatics: |
| 86 |
|
integer, save :: summationMethod = NONE |
| 87 |
+ |
integer, save :: screeningMethod = UNDAMPED |
| 88 |
|
logical, save :: summationMethodChecked = .false. |
| 89 |
|
real(kind=DP), save :: defaultCutoff = 0.0_DP |
| 90 |
+ |
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
| 91 |
|
logical, save :: haveDefaultCutoff = .false. |
| 92 |
|
real(kind=DP), save :: dampingAlpha = 0.0_DP |
| 93 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
| 94 |
|
logical, save :: haveDampingAlpha = .false. |
| 95 |
< |
real(kind=DP), save :: dielectric = 0.0_DP |
| 95 |
> |
real(kind=DP), save :: dielectric = 1.0_DP |
| 96 |
|
logical, save :: haveDielectric = .false. |
| 83 |
– |
real(kind=DP), save :: constERFC = 0.0_DP |
| 97 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
| 98 |
< |
logical, save :: haveDWAconstants = .false. |
| 99 |
< |
real(kind=dp), save :: rcuti = 0.0_dp |
| 100 |
< |
real(kind=dp), save :: rcuti2 = 0.0_dp |
| 101 |
< |
real(kind=dp), save :: rcuti3 = 0.0_dp |
| 102 |
< |
real(kind=dp), save :: rcuti4 = 0.0_dp |
| 98 |
> |
real(kind=dp), save :: rcuti = 0.0_DP |
| 99 |
> |
real(kind=dp), save :: rcuti2 = 0.0_DP |
| 100 |
> |
real(kind=dp), save :: rcuti3 = 0.0_DP |
| 101 |
> |
real(kind=dp), save :: rcuti4 = 0.0_DP |
| 102 |
> |
real(kind=dp), save :: alphaPi = 0.0_DP |
| 103 |
> |
real(kind=dp), save :: invRootPi = 0.0_DP |
| 104 |
> |
real(kind=dp), save :: rrf = 1.0_DP |
| 105 |
> |
real(kind=dp), save :: rt = 1.0_DP |
| 106 |
> |
real(kind=dp), save :: rrfsq = 1.0_DP |
| 107 |
> |
real(kind=dp), save :: preRF = 0.0_DP |
| 108 |
> |
real(kind=dp), save :: preRF2 = 0.0_DP |
| 109 |
> |
real(kind=dp), save :: f0 = 1.0_DP |
| 110 |
> |
real(kind=dp), save :: f1 = 1.0_DP |
| 111 |
> |
real(kind=dp), save :: f2 = 0.0_DP |
| 112 |
> |
real(kind=dp), save :: f3 = 0.0_DP |
| 113 |
> |
real(kind=dp), save :: f4 = 0.0_DP |
| 114 |
> |
real(kind=dp), save :: f0c = 1.0_DP |
| 115 |
> |
real(kind=dp), save :: f1c = 1.0_DP |
| 116 |
> |
real(kind=dp), save :: f2c = 0.0_DP |
| 117 |
> |
real(kind=dp), save :: f3c = 0.0_DP |
| 118 |
> |
real(kind=dp), save :: f4c = 0.0_DP |
| 119 |
> |
real(kind=dp), save :: df0 = 0.0_DP |
| 120 |
> |
type(cubicSpline), save :: f0spline |
| 121 |
> |
logical, save :: haveElectroSpline = .false. |
| 122 |
|
|
| 123 |
|
|
| 124 |
+ |
#if defined(__IFC) || defined(__PGI) |
| 125 |
+ |
! error function for ifc version > 7. |
| 126 |
+ |
double precision, external :: derfc |
| 127 |
+ |
#endif |
| 128 |
+ |
|
| 129 |
|
public :: setElectrostaticSummationMethod |
| 130 |
+ |
public :: setScreeningMethod |
| 131 |
|
public :: setElectrostaticCutoffRadius |
| 132 |
< |
public :: setDampedWolfAlpha |
| 132 |
> |
public :: setDampingAlpha |
| 133 |
|
public :: setReactionFieldDielectric |
| 134 |
+ |
public :: buildElectroSpline |
| 135 |
|
public :: newElectrostaticType |
| 136 |
|
public :: setCharge |
| 137 |
|
public :: setDipoleMoment |
| 140 |
|
public :: doElectrostaticPair |
| 141 |
|
public :: getCharge |
| 142 |
|
public :: getDipoleMoment |
| 104 |
– |
public :: pre22 |
| 143 |
|
public :: destroyElectrostaticTypes |
| 144 |
+ |
public :: self_self |
| 145 |
+ |
public :: rf_self_excludes |
| 146 |
|
|
| 147 |
+ |
|
| 148 |
|
type :: Electrostatic |
| 149 |
|
integer :: c_ident |
| 150 |
|
logical :: is_Charge = .false. |
| 160 |
|
|
| 161 |
|
type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
| 162 |
|
|
| 163 |
+ |
logical, save :: hasElectrostaticMap |
| 164 |
+ |
|
| 165 |
|
contains |
| 166 |
|
|
| 167 |
|
subroutine setElectrostaticSummationMethod(the_ESM) |
| 172 |
|
endif |
| 173 |
|
|
| 174 |
|
summationMethod = the_ESM |
| 175 |
+ |
|
| 176 |
|
end subroutine setElectrostaticSummationMethod |
| 177 |
|
|
| 178 |
< |
subroutine setElectrostaticCutoffRadius(thisRcut) |
| 178 |
> |
subroutine setScreeningMethod(the_SM) |
| 179 |
> |
integer, intent(in) :: the_SM |
| 180 |
> |
screeningMethod = the_SM |
| 181 |
> |
end subroutine setScreeningMethod |
| 182 |
> |
|
| 183 |
> |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
| 184 |
|
real(kind=dp), intent(in) :: thisRcut |
| 185 |
+ |
real(kind=dp), intent(in) :: thisRsw |
| 186 |
|
defaultCutoff = thisRcut |
| 187 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
| 188 |
+ |
rrf = defaultCutoff |
| 189 |
+ |
rt = thisRsw |
| 190 |
|
haveDefaultCutoff = .true. |
| 191 |
|
end subroutine setElectrostaticCutoffRadius |
| 192 |
|
|
| 193 |
< |
subroutine setDampedWolfAlpha(thisAlpha) |
| 193 |
> |
subroutine setDampingAlpha(thisAlpha) |
| 194 |
|
real(kind=dp), intent(in) :: thisAlpha |
| 195 |
|
dampingAlpha = thisAlpha |
| 196 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
| 197 |
|
haveDampingAlpha = .true. |
| 198 |
< |
end subroutine setDampedWolfAlpha |
| 198 |
> |
end subroutine setDampingAlpha |
| 199 |
|
|
| 200 |
|
subroutine setReactionFieldDielectric(thisDielectric) |
| 201 |
|
real(kind=dp), intent(in) :: thisDielectric |
| 203 |
|
haveDielectric = .true. |
| 204 |
|
end subroutine setReactionFieldDielectric |
| 205 |
|
|
| 206 |
+ |
subroutine buildElectroSpline() |
| 207 |
+ |
real( kind = dp ), dimension(np) :: xvals, yvals |
| 208 |
+ |
real( kind = dp ) :: dx, rmin, rval |
| 209 |
+ |
integer :: i |
| 210 |
+ |
|
| 211 |
+ |
rmin = 0.0d0 |
| 212 |
+ |
|
| 213 |
+ |
dx = (defaultCutoff-rmin) / dble(np-1) |
| 214 |
+ |
|
| 215 |
+ |
do i = 1, np |
| 216 |
+ |
rval = rmin + dble(i-1)*dx |
| 217 |
+ |
xvals(i) = rval |
| 218 |
+ |
yvals(i) = derfc(dampingAlpha*rval) |
| 219 |
+ |
enddo |
| 220 |
+ |
|
| 221 |
+ |
call newSpline(f0spline, xvals, yvals, .true.) |
| 222 |
+ |
|
| 223 |
+ |
haveElectroSpline = .true. |
| 224 |
+ |
end subroutine buildElectroSpline |
| 225 |
+ |
|
| 226 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
| 227 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 228 |
|
|
| 250 |
|
return |
| 251 |
|
end if |
| 252 |
|
|
| 253 |
< |
if (.not. allocated(ElectrostaticMap)) then |
| 180 |
< |
allocate(ElectrostaticMap(nAtypes)) |
| 181 |
< |
endif |
| 253 |
> |
allocate(ElectrostaticMap(nAtypes)) |
| 254 |
|
|
| 255 |
|
end if |
| 256 |
|
|
| 268 |
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
| 269 |
|
ElectrostaticMap(myATID)%is_Tap = is_Tap |
| 270 |
|
|
| 271 |
+ |
hasElectrostaticMap = .true. |
| 272 |
+ |
|
| 273 |
|
end subroutine newElectrostaticType |
| 274 |
|
|
| 275 |
|
subroutine setCharge(c_ident, charge, status) |
| 281 |
|
status = 0 |
| 282 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 283 |
|
|
| 284 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 284 |
> |
if (.not.hasElectrostaticMap) then |
| 285 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!") |
| 286 |
|
status = -1 |
| 287 |
|
return |
| 311 |
|
status = 0 |
| 312 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 313 |
|
|
| 314 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 314 |
> |
if (.not.hasElectrostaticMap) then |
| 315 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!") |
| 316 |
|
status = -1 |
| 317 |
|
return |
| 341 |
|
status = 0 |
| 342 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 343 |
|
|
| 344 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 344 |
> |
if (.not.hasElectrostaticMap) then |
| 345 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!") |
| 346 |
|
status = -1 |
| 347 |
|
return |
| 371 |
|
status = 0 |
| 372 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 373 |
|
|
| 374 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 374 |
> |
if (.not.hasElectrostaticMap) then |
| 375 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!") |
| 376 |
|
status = -1 |
| 377 |
|
return |
| 402 |
|
integer :: localError |
| 403 |
|
real(kind=dp) :: c |
| 404 |
|
|
| 405 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 405 |
> |
if (.not.hasElectrostaticMap) then |
| 406 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
| 407 |
|
return |
| 408 |
|
end if |
| 420 |
|
integer :: localError |
| 421 |
|
real(kind=dp) :: dm |
| 422 |
|
|
| 423 |
< |
if (.not.allocated(ElectrostaticMap)) then |
| 423 |
> |
if (.not.hasElectrostaticMap) then |
| 424 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
| 425 |
|
return |
| 426 |
|
end if |
| 444 |
|
rcuti3 = rcuti2*rcuti |
| 445 |
|
rcuti4 = rcuti2*rcuti2 |
| 446 |
|
|
| 447 |
< |
if (summationMethod .eq. DAMPED_WOLF) then |
| 448 |
< |
if (.not.haveDWAconstants) then |
| 449 |
< |
|
| 376 |
< |
if (.not.haveDampingAlpha) then |
| 377 |
< |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
| 378 |
< |
endif |
| 379 |
< |
|
| 380 |
< |
if (.not.haveDefaultCutoff) then |
| 381 |
< |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 382 |
< |
endif |
| 383 |
< |
|
| 384 |
< |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
| 385 |
< |
constERFC = erfc(dampingAlpha*defaultCutoff) |
| 386 |
< |
|
| 387 |
< |
haveDWAconstants = .true. |
| 447 |
> |
if (screeningMethod .eq. DAMPED) then |
| 448 |
> |
if (.not.haveDampingAlpha) then |
| 449 |
> |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
| 450 |
|
endif |
| 451 |
+ |
|
| 452 |
+ |
if (.not.haveDefaultCutoff) then |
| 453 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 454 |
+ |
endif |
| 455 |
+ |
|
| 456 |
+ |
constEXP = exp(-alpha2*defaultCutoff2) |
| 457 |
+ |
invRootPi = 0.56418958354775628695d0 |
| 458 |
+ |
alphaPi = 2.0d0*dampingAlpha*invRootPi |
| 459 |
+ |
f0c = derfc(dampingAlpha*defaultCutoff) |
| 460 |
+ |
f1c = alphaPi*defaultCutoff*constEXP + f0c |
| 461 |
+ |
f2c = alphaPi*2.0d0*alpha2*constEXP |
| 462 |
+ |
f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff |
| 463 |
|
endif |
| 464 |
|
|
| 465 |
|
if (summationMethod .eq. REACTION_FIELD) then |
| 466 |
< |
if (.not.haveDielectric) then |
| 467 |
< |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
| 466 |
> |
if (haveDielectric) then |
| 467 |
> |
defaultCutoff2 = defaultCutoff*defaultCutoff |
| 468 |
> |
preRF = (dielectric-1.0d0) / & |
| 469 |
> |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
| 470 |
> |
preRF2 = 2.0d0*preRF |
| 471 |
> |
else |
| 472 |
> |
call handleError("checkSummationMethod", "Dielectric not set") |
| 473 |
|
endif |
| 474 |
+ |
|
| 475 |
|
endif |
| 476 |
|
|
| 477 |
+ |
if (.not.haveElectroSpline) then |
| 478 |
+ |
call buildElectroSpline() |
| 479 |
+ |
end if |
| 480 |
+ |
|
| 481 |
|
summationMethodChecked = .true. |
| 482 |
|
end subroutine checkSummationMethod |
| 483 |
|
|
| 484 |
|
|
| 485 |
< |
|
| 402 |
< |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 485 |
> |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
| 486 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 487 |
|
|
| 488 |
|
logical, intent(in) :: do_pot |
| 490 |
|
integer, intent(in) :: atom1, atom2 |
| 491 |
|
integer :: localError |
| 492 |
|
|
| 493 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
| 493 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
| 494 |
|
real(kind=dp), intent(in), dimension(3) :: d |
| 495 |
|
real(kind=dp), intent(inout) :: vpair |
| 496 |
< |
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 496 |
> |
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 497 |
|
|
| 498 |
< |
real( kind = dp ) :: pot, swi |
| 498 |
> |
real( kind = dp ) :: pot |
| 499 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 500 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 501 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
| 502 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 503 |
|
|
| 504 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
| 516 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
| 517 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
| 518 |
|
real (kind=dp) :: cx2, cy2, cz2 |
| 519 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
| 519 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
| 520 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
| 521 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
| 522 |
|
real (kind=dp) :: xhat, yhat, zhat |
| 523 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 524 |
< |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
| 524 |
> |
real (kind=dp) :: scale, sc2, bigR |
| 525 |
> |
real (kind=dp) :: varEXP |
| 526 |
> |
real (kind=dp) :: pot_term |
| 527 |
> |
real (kind=dp) :: preVal, rfVal |
| 528 |
> |
real (kind=dp) :: f13, f134 |
| 529 |
|
|
| 442 |
– |
if (.not.allocated(ElectrostaticMap)) then |
| 443 |
– |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
| 444 |
– |
return |
| 445 |
– |
end if |
| 446 |
– |
|
| 530 |
|
if (.not.summationMethodChecked) then |
| 531 |
|
call checkSummationMethod() |
| 532 |
|
endif |
| 533 |
|
|
| 451 |
– |
|
| 534 |
|
#ifdef IS_MPI |
| 535 |
|
me1 = atid_Row(atom1) |
| 536 |
|
me2 = atid_Col(atom2) |
| 542 |
|
!! some variables we'll need independent of electrostatic type: |
| 543 |
|
|
| 544 |
|
riji = 1.0d0 / rij |
| 545 |
< |
|
| 545 |
> |
|
| 546 |
|
xhat = d(1) * riji |
| 547 |
|
yhat = d(2) * riji |
| 548 |
|
zhat = d(3) * riji |
| 549 |
|
|
| 468 |
– |
swi = 1.0d0 / sw |
| 469 |
– |
|
| 550 |
|
!! logicals |
| 551 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
| 552 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
| 580 |
|
if (i_is_SplitDipole) then |
| 581 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
| 582 |
|
endif |
| 583 |
< |
|
| 583 |
> |
duduz_i = zero |
| 584 |
|
endif |
| 585 |
|
|
| 586 |
|
if (i_is_Quadrupole) then |
| 611 |
|
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
| 612 |
|
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
| 613 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 614 |
+ |
dudux_i = zero |
| 615 |
+ |
duduy_i = zero |
| 616 |
+ |
duduz_i = zero |
| 617 |
|
endif |
| 618 |
|
|
| 619 |
|
if (j_is_Charge) then |
| 636 |
|
if (j_is_SplitDipole) then |
| 637 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 638 |
|
endif |
| 639 |
+ |
duduz_j = zero |
| 640 |
|
endif |
| 641 |
|
|
| 642 |
|
if (j_is_Quadrupole) then |
| 667 |
|
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
| 668 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 669 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 670 |
+ |
dudux_j = zero |
| 671 |
+ |
duduy_j = zero |
| 672 |
+ |
duduz_j = zero |
| 673 |
|
endif |
| 674 |
|
|
| 675 |
< |
!!$ switcher = 1.0d0 |
| 676 |
< |
!!$ dswitcher = 0.0d0 |
| 677 |
< |
!!$ ebalance = 0.0d0 |
| 678 |
< |
!!$ ! weaken the dipole interaction at close range for TAP water |
| 592 |
< |
!!$ if (j_is_Tap .and. i_is_Tap) then |
| 593 |
< |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
| 594 |
< |
!!$ endif |
| 675 |
> |
epot = zero |
| 676 |
> |
dudx = zero |
| 677 |
> |
dudy = zero |
| 678 |
> |
dudz = zero |
| 679 |
|
|
| 596 |
– |
epot = 0.0_dp |
| 597 |
– |
dudx = 0.0_dp |
| 598 |
– |
dudy = 0.0_dp |
| 599 |
– |
dudz = 0.0_dp |
| 600 |
– |
|
| 601 |
– |
dudux_i = 0.0_dp |
| 602 |
– |
duduy_i = 0.0_dp |
| 603 |
– |
duduz_i = 0.0_dp |
| 604 |
– |
|
| 605 |
– |
dudux_j = 0.0_dp |
| 606 |
– |
duduy_j = 0.0_dp |
| 607 |
– |
duduz_j = 0.0_dp |
| 608 |
– |
|
| 680 |
|
if (i_is_Charge) then |
| 681 |
|
|
| 682 |
|
if (j_is_Charge) then |
| 683 |
< |
|
| 684 |
< |
if (summationMethod .eq. 1) then |
| 685 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
| 683 |
> |
if (screeningMethod .eq. DAMPED) then |
| 684 |
> |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
| 685 |
> |
f1 = -rij * df0 + f0 |
| 686 |
> |
!!$ f0 = derfc(dampingAlpha*rij) |
| 687 |
> |
!!$ varEXP = exp(-alpha2*rij*rij) |
| 688 |
> |
!!$ f1 = alphaPi*rij*varEXP + f0 |
| 689 |
> |
endif |
| 690 |
|
|
| 691 |
< |
vpair = vpair + vterm |
| 692 |
< |
epot = epot + sw * vterm |
| 691 |
> |
preVal = pre11 * q_i * q_j |
| 692 |
> |
|
| 693 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
| 694 |
> |
vterm = preVal * (riji*f0 - rcuti*f0c) |
| 695 |
|
|
| 696 |
< |
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
| 696 |
> |
dudr = -sw * preVal * riji * riji * f1 |
| 697 |
> |
|
| 698 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 699 |
> |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
| 700 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
| 701 |
|
|
| 702 |
< |
dudx = dudx + dudr * d(1) |
| 703 |
< |
dudy = dudy + dudr * d(2) |
| 704 |
< |
dudz = dudz + dudr * d(3) |
| 705 |
< |
|
| 702 |
> |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
| 703 |
> |
|
| 704 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
| 705 |
> |
rfVal = preRF*rij*rij |
| 706 |
> |
vterm = preVal * ( riji + rfVal ) |
| 707 |
> |
|
| 708 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
| 709 |
> |
|
| 710 |
|
else |
| 711 |
< |
vterm = pre11 * q_i * q_j * riji |
| 627 |
< |
|
| 628 |
< |
vpair = vpair + vterm |
| 629 |
< |
epot = epot + sw * vterm |
| 711 |
> |
vterm = preVal * riji*f0 |
| 712 |
|
|
| 713 |
< |
dudr = - sw * vterm * riji |
| 714 |
< |
|
| 633 |
< |
dudx = dudx + dudr * xhat |
| 634 |
< |
dudy = dudy + dudr * yhat |
| 635 |
< |
dudz = dudz + dudr * zhat |
| 636 |
< |
|
| 713 |
> |
dudr = - sw * preVal * riji*riji*f1 |
| 714 |
> |
|
| 715 |
|
endif |
| 716 |
|
|
| 717 |
+ |
vpair = vpair + vterm |
| 718 |
+ |
epot = epot + sw*vterm |
| 719 |
+ |
|
| 720 |
+ |
dudx = dudx + dudr * xhat |
| 721 |
+ |
dudy = dudy + dudr * yhat |
| 722 |
+ |
dudz = dudz + dudr * zhat |
| 723 |
+ |
|
| 724 |
|
endif |
| 725 |
|
|
| 726 |
|
if (j_is_Dipole) then |
| 727 |
+ |
if (screeningMethod .eq. DAMPED) then |
| 728 |
+ |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
| 729 |
+ |
f1 = -rij * df0 + f0 |
| 730 |
+ |
f3 = -2.0d0*alpha2*df0*rij*rij*rij |
| 731 |
+ |
!!$ f0 = derfc(dampingAlpha*rij) |
| 732 |
+ |
!!$ varEXP = exp(-alpha2*rij*rij) |
| 733 |
+ |
!!$ f1 = alphaPi*rij*varEXP + f0 |
| 734 |
+ |
!!$ f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
| 735 |
+ |
endif |
| 736 |
|
|
| 737 |
< |
pref = sw * pre12 * q_i * mu_j |
| 737 |
> |
pref = pre12 * q_i * mu_j |
| 738 |
|
|
| 739 |
< |
if (summationMethod .eq. 1) then |
| 739 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
| 740 |
|
ri2 = riji * riji |
| 741 |
|
ri3 = ri2 * riji |
| 742 |
< |
|
| 743 |
< |
vterm = - pref * ct_j * (ri2 - rcuti2) |
| 744 |
< |
vpair = vpair + swi*vterm |
| 745 |
< |
epot = epot + vterm |
| 742 |
> |
|
| 743 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
| 744 |
> |
vpair = vpair + vterm |
| 745 |
> |
epot = epot + sw*vterm |
| 746 |
|
|
| 747 |
|
!! this has a + sign in the () because the rij vector is |
| 748 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
| 749 |
|
!! as the point dipole, which is atom j in this case. |
| 750 |
|
|
| 751 |
< |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
| 752 |
< |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
| 753 |
< |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
| 754 |
< |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
| 755 |
< |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
| 756 |
< |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
| 757 |
< |
|
| 758 |
< |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
| 759 |
< |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
| 666 |
< |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
| 751 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
| 752 |
> |
preRF2*uz_j(1) ) |
| 753 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
| 754 |
> |
preRF2*uz_j(2) ) |
| 755 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
| 756 |
> |
preRF2*uz_j(3) ) |
| 757 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
| 758 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
| 759 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
| 760 |
|
|
| 761 |
|
else |
| 762 |
|
if (j_is_SplitDipole) then |
| 763 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 764 |
< |
ri = 1.0_dp / BigR |
| 763 |
> |
BigR = sqrt(r2 + 0.25d0 * d_j * d_j) |
| 764 |
> |
ri = 1.0d0 / BigR |
| 765 |
|
scale = rij * ri |
| 766 |
|
else |
| 767 |
|
ri = riji |
| 768 |
< |
scale = 1.0_dp |
| 768 |
> |
scale = 1.0d0 |
| 769 |
|
endif |
| 770 |
|
|
| 771 |
|
ri2 = ri * ri |
| 772 |
|
ri3 = ri2 * ri |
| 773 |
|
sc2 = scale * scale |
| 774 |
+ |
|
| 775 |
+ |
pot_term = ri2 * scale * f1 |
| 776 |
+ |
vterm = - pref * ct_j * pot_term |
| 777 |
+ |
vpair = vpair + vterm |
| 778 |
+ |
epot = epot + sw*vterm |
| 779 |
|
|
| 682 |
– |
vterm = - pref * ct_j * ri2 * scale |
| 683 |
– |
vpair = vpair + swi * vterm |
| 684 |
– |
epot = epot + vterm |
| 685 |
– |
|
| 780 |
|
!! this has a + sign in the () because the rij vector is |
| 781 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
| 782 |
|
!! as the point dipole, which is atom j in this case. |
| 783 |
|
|
| 784 |
< |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 785 |
< |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 786 |
< |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 787 |
< |
|
| 788 |
< |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
| 789 |
< |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
| 790 |
< |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
| 784 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - & |
| 785 |
> |
ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
| 786 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - & |
| 787 |
> |
ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
| 788 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - & |
| 789 |
> |
ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
| 790 |
> |
|
| 791 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat |
| 792 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat |
| 793 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat |
| 794 |
|
|
| 795 |
|
endif |
| 796 |
|
endif |
| 797 |
|
|
| 798 |
|
if (j_is_Quadrupole) then |
| 799 |
+ |
if (screeningMethod .eq. DAMPED) then |
| 800 |
+ |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
| 801 |
+ |
!!$ f0 = derfc(dampingAlpha*rij) |
| 802 |
+ |
!!$ varEXP = exp(-alpha2*rij*rij) |
| 803 |
+ |
!!$ f1 = alphaPi*rij*varEXP + f0 |
| 804 |
+ |
!!$ f2 = alphaPi*2.0d0*alpha2*varEXP |
| 805 |
+ |
f1 = -rij * df0 + f0 |
| 806 |
+ |
f2 = -2.0d0*alpha2*df0 |
| 807 |
+ |
f3 = f2*rij*rij*rij |
| 808 |
+ |
f4 = 2.0d0*alpha2*f2*rij |
| 809 |
+ |
endif |
| 810 |
+ |
|
| 811 |
|
ri2 = riji * riji |
| 812 |
|
ri3 = ri2 * riji |
| 813 |
|
ri4 = ri2 * ri2 |
| 815 |
|
cy2 = cy_j * cy_j |
| 816 |
|
cz2 = cz_j * cz_j |
| 817 |
|
|
| 818 |
< |
|
| 819 |
< |
pref = sw * pre14 * q_i / 3.0_dp |
| 820 |
< |
|
| 821 |
< |
if (summationMethod .eq. 1) then |
| 822 |
< |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 823 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 824 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 716 |
< |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 717 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 718 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 719 |
< |
vpair = vpair + swi*( vterm1 - vterm2 ) |
| 720 |
< |
epot = epot + ( vterm1 - vterm2 ) |
| 721 |
< |
|
| 722 |
< |
dudx = dudx - (5.0_dp * & |
| 723 |
< |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
| 724 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
| 725 |
< |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
| 726 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
| 727 |
< |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
| 728 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
| 729 |
< |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
| 730 |
< |
dudy = dudy - (5.0_dp * & |
| 731 |
< |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
| 732 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
| 733 |
< |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
| 734 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
| 735 |
< |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
| 736 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
| 737 |
< |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
| 738 |
< |
dudz = dudz - (5.0_dp * & |
| 739 |
< |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
| 740 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
| 741 |
< |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
| 742 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
| 743 |
< |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
| 744 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
| 745 |
< |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
| 746 |
< |
|
| 747 |
< |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
| 748 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
| 749 |
< |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
| 750 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
| 751 |
< |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
| 752 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
| 753 |
< |
|
| 754 |
< |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
| 755 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
| 756 |
< |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
| 757 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
| 758 |
< |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
| 759 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
| 760 |
< |
|
| 761 |
< |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
| 762 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
| 763 |
< |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
| 764 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
| 765 |
< |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
| 766 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
| 767 |
< |
|
| 768 |
< |
else |
| 769 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 770 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 771 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 772 |
< |
vpair = vpair + swi * vterm |
| 773 |
< |
epot = epot + vterm |
| 774 |
< |
|
| 775 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
| 776 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 777 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 778 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 779 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
| 780 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 781 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 782 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 783 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
| 784 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 785 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 786 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 787 |
< |
|
| 788 |
< |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
| 789 |
< |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
| 790 |
< |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
| 791 |
< |
|
| 792 |
< |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
| 793 |
< |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
| 794 |
< |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
| 795 |
< |
|
| 796 |
< |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
| 797 |
< |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
| 798 |
< |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
| 818 |
> |
pref = pre14 * q_i / 3.0d0 |
| 819 |
> |
pot_term = ri3*(qxx_j * (3.0d0*cx2 - 1.0d0) + & |
| 820 |
> |
qyy_j * (3.0d0*cy2 - 1.0d0) + & |
| 821 |
> |
qzz_j * (3.0d0*cz2 - 1.0d0)) |
| 822 |
> |
vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2) |
| 823 |
> |
vpair = vpair + vterm |
| 824 |
> |
epot = epot + sw*vterm |
| 825 |
|
|
| 826 |
< |
endif |
| 826 |
> |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
| 827 |
> |
sw*pref*ri4 * ( & |
| 828 |
> |
qxx_j*(2.0d0*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
| 829 |
> |
qyy_j*(2.0d0*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
| 830 |
> |
qzz_j*(2.0d0*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) & |
| 831 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
| 832 |
> |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
| 833 |
> |
sw*pref*ri4 * ( & |
| 834 |
> |
qxx_j*(2.0d0*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
| 835 |
> |
qyy_j*(2.0d0*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
| 836 |
> |
qzz_j*(2.0d0*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) & |
| 837 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
| 838 |
> |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
| 839 |
> |
sw*pref*ri4 * ( & |
| 840 |
> |
qxx_j*(2.0d0*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
| 841 |
> |
qyy_j*(2.0d0*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
| 842 |
> |
qzz_j*(2.0d0*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) & |
| 843 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
| 844 |
> |
|
| 845 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*xhat) & |
| 846 |
> |
* (3.0d0*f1 + f3) ) |
| 847 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*yhat) & |
| 848 |
> |
* (3.0d0*f1 + f3) ) |
| 849 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*zhat) & |
| 850 |
> |
* (3.0d0*f1 + f3) ) |
| 851 |
> |
|
| 852 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*xhat) & |
| 853 |
> |
* (3.0d0*f1 + f3) ) |
| 854 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*yhat) & |
| 855 |
> |
* (3.0d0*f1 + f3) ) |
| 856 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*zhat) & |
| 857 |
> |
* (3.0d0*f1 + f3) ) |
| 858 |
> |
|
| 859 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*xhat) & |
| 860 |
> |
* (3.0d0*f1 + f3) ) |
| 861 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*yhat) & |
| 862 |
> |
* (3.0d0*f1 + f3) ) |
| 863 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*zhat) & |
| 864 |
> |
* (3.0d0*f1 + f3) ) |
| 865 |
> |
|
| 866 |
|
endif |
| 867 |
|
endif |
| 868 |
< |
|
| 868 |
> |
|
| 869 |
|
if (i_is_Dipole) then |
| 870 |
|
|
| 871 |
|
if (j_is_Charge) then |
| 872 |
+ |
if (screeningMethod .eq. DAMPED) then |
| 873 |
+ |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
| 874 |
+ |
f1 = -rij * df0 + f0 |
| 875 |
+ |
f3 = -2.0d0*alpha2*df0*rij*rij*rij |
| 876 |
+ |
!!$ f0 = derfc(dampingAlpha*rij) |
| 877 |
+ |
!!$ varEXP = exp(-alpha2*rij*rij) |
| 878 |
+ |
!!$ f1 = alphaPi*rij*varEXP + f0 |
| 879 |
+ |
!!$ f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
| 880 |
+ |
endif |
| 881 |
+ |
|
| 882 |
+ |
pref = pre12 * q_j * mu_i |
| 883 |
+ |
|
| 884 |
+ |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
| 885 |
+ |
ri2 = riji * riji |
| 886 |
+ |
ri3 = ri2 * riji |
| 887 |
+ |
|
| 888 |
+ |
pot_term = ri2*f1 - rcuti2*f1c |
| 889 |
+ |
vterm = pref * ct_i * pot_term |
| 890 |
+ |
vpair = vpair + vterm |
| 891 |
+ |
epot = epot + sw*vterm |
| 892 |
+ |
|
| 893 |
+ |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) ) |
| 894 |
+ |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) ) |
| 895 |
+ |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) ) |
| 896 |
+ |
|
| 897 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
| 898 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
| 899 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
| 900 |
|
|
| 901 |
< |
pref = sw * pre12 * q_j * mu_i |
| 809 |
< |
|
| 810 |
< |
if (summationMethod .eq. 1) then |
| 901 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 902 |
|
ri2 = riji * riji |
| 903 |
|
ri3 = ri2 * riji |
| 904 |
|
|
| 905 |
< |
vterm = pref * ct_i * (ri2 - rcuti2) |
| 906 |
< |
vpair = vpair + swi * vterm |
| 907 |
< |
epot = epot + vterm |
| 905 |
> |
!! might need a -(f1c-f0c) or dct_i/dr in the derivative term... |
| 906 |
> |
pot_term = ri2*f1 - rcuti2*f1c + & |
| 907 |
> |
(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff ) |
| 908 |
> |
vterm = pref * ct_i * pot_term |
| 909 |
> |
vpair = vpair + vterm |
| 910 |
> |
epot = epot + sw*vterm |
| 911 |
|
|
| 912 |
< |
!! this has a + sign in the () because the rij vector is |
| 913 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 914 |
< |
!! as the point dipole, which is atom j in this case. |
| 912 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) & |
| 913 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
| 914 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) & |
| 915 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
| 916 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) & |
| 917 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
| 918 |
|
|
| 919 |
< |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
| 920 |
< |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
| 921 |
< |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
| 922 |
< |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
| 923 |
< |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
| 924 |
< |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
| 919 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
| 920 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
| 921 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
| 922 |
> |
|
| 923 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
| 924 |
> |
ri2 = riji * riji |
| 925 |
> |
ri3 = ri2 * riji |
| 926 |
> |
|
| 927 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
| 928 |
> |
vpair = vpair + vterm |
| 929 |
> |
epot = epot + sw*vterm |
| 930 |
|
|
| 931 |
< |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
| 932 |
< |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
| 933 |
< |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
| 931 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
| 932 |
> |
preRF2*uz_i(1) ) |
| 933 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
| 934 |
> |
preRF2*uz_i(2) ) |
| 935 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
| 936 |
> |
preRF2*uz_i(3) ) |
| 937 |
> |
|
| 938 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
| 939 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
| 940 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
| 941 |
|
|
| 942 |
|
else |
| 943 |
|
if (i_is_SplitDipole) then |
| 944 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 945 |
< |
ri = 1.0_dp / BigR |
| 944 |
> |
BigR = sqrt(r2 + 0.25d0 * d_i * d_i) |
| 945 |
> |
ri = 1.0d0 / BigR |
| 946 |
|
scale = rij * ri |
| 947 |
|
else |
| 948 |
|
ri = riji |
| 949 |
< |
scale = 1.0_dp |
| 949 |
> |
scale = 1.0d0 |
| 950 |
|
endif |
| 951 |
|
|
| 952 |
|
ri2 = ri * ri |
| 953 |
|
ri3 = ri2 * ri |
| 954 |
|
sc2 = scale * scale |
| 955 |
+ |
|
| 956 |
+ |
pot_term = ri2 * f1 * scale |
| 957 |
+ |
vterm = pref * ct_i * pot_term |
| 958 |
+ |
vpair = vpair + vterm |
| 959 |
+ |
epot = epot + sw*vterm |
| 960 |
|
|
| 961 |
< |
vterm = pref * ct_i * ri2 * scale |
| 962 |
< |
vpair = vpair + swi * vterm |
| 963 |
< |
epot = epot + vterm |
| 961 |
> |
dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - & |
| 962 |
> |
ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
| 963 |
> |
dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - & |
| 964 |
> |
ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
| 965 |
> |
dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - & |
| 966 |
> |
ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
| 967 |
|
|
| 968 |
< |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 969 |
< |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 970 |
< |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 854 |
< |
|
| 855 |
< |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
| 856 |
< |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
| 857 |
< |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
| 968 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat |
| 969 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat |
| 970 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat |
| 971 |
|
endif |
| 972 |
|
endif |
| 973 |
< |
|
| 973 |
> |
|
| 974 |
|
if (j_is_Dipole) then |
| 975 |
+ |
if (screeningMethod .eq. DAMPED) then |
| 976 |
+ |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
| 977 |
+ |
!!$ f0 = derfc(dampingAlpha*rij) |
| 978 |
+ |
!!$ varEXP = exp(-alpha2*rij*rij) |
| 979 |
+ |
!!$ f1 = alphaPi*rij*varEXP + f0 |
| 980 |
+ |
!!$ f2 = alphaPi*2.0d0*alpha2*varEXP |
| 981 |
+ |
f1 = -rij * df0 + f0 |
| 982 |
+ |
f2 = -2.0d0*alpha2*df0 |
| 983 |
+ |
f3 = f2*rij*rij*rij |
| 984 |
+ |
f4 = 2.0d0*alpha2*f3*rij*rij |
| 985 |
+ |
endif |
| 986 |
|
|
| 987 |
< |
pref = sw * pre22 * mu_i * mu_j |
| 987 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 988 |
> |
|
| 989 |
> |
ri2 = riji * riji |
| 990 |
> |
ri3 = ri2 * riji |
| 991 |
> |
ri4 = ri2 * ri2 |
| 992 |
> |
|
| 993 |
> |
pref = pre22 * mu_i * mu_j |
| 994 |
|
|
| 995 |
< |
if (summationMethod .eq. 1) then |
| 996 |
< |
ri2 = riji * riji |
| 997 |
< |
ri3 = ri2 * riji |
| 998 |
< |
ri4 = ri2 * ri2 |
| 999 |
< |
|
| 870 |
< |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
| 871 |
< |
vpair = vpair + swi * vterm |
| 872 |
< |
epot = epot + vterm |
| 995 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
| 996 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
| 997 |
> |
preRF2*ct_ij ) |
| 998 |
> |
vpair = vpair + vterm |
| 999 |
> |
epot = epot + sw*vterm |
| 1000 |
|
|
| 1001 |
|
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
| 1002 |
|
|
| 1003 |
< |
dudx = dudx + pref*3.0d0*ri4 & |
| 1004 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
| 1005 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 1006 |
< |
dudy = dudy + pref*3.0d0*ri4 & |
| 1007 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
| 1008 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 882 |
< |
dudz = dudz + pref*3.0d0*ri4 & |
| 883 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
| 884 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 1003 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
| 1004 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 1005 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
| 1006 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 1007 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
| 1008 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 1009 |
|
|
| 1010 |
< |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
| 1011 |
< |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
| 1012 |
< |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
| 1013 |
< |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
| 1014 |
< |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
| 1015 |
< |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
| 1016 |
< |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
| 1017 |
< |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
| 1018 |
< |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
| 1019 |
< |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
| 1020 |
< |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
| 1021 |
< |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
| 1010 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
| 1011 |
> |
- preRF2*uz_j(1)) |
| 1012 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
| 1013 |
> |
- preRF2*uz_j(2)) |
| 1014 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
| 1015 |
> |
- preRF2*uz_j(3)) |
| 1016 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
| 1017 |
> |
- preRF2*uz_i(1)) |
| 1018 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
| 1019 |
> |
- preRF2*uz_i(2)) |
| 1020 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
| 1021 |
> |
- preRF2*uz_i(3)) |
| 1022 |
> |
|
| 1023 |
|
else |
| 899 |
– |
|
| 1024 |
|
if (i_is_SplitDipole) then |
| 1025 |
|
if (j_is_SplitDipole) then |
| 1026 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
| 1026 |
> |
BigR = sqrt(r2 + 0.25d0 * d_i * d_i + 0.25d0 * d_j * d_j) |
| 1027 |
|
else |
| 1028 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 1028 |
> |
BigR = sqrt(r2 + 0.25d0 * d_i * d_i) |
| 1029 |
|
endif |
| 1030 |
< |
ri = 1.0_dp / BigR |
| 1030 |
> |
ri = 1.0d0 / BigR |
| 1031 |
|
scale = rij * ri |
| 1032 |
|
else |
| 1033 |
|
if (j_is_SplitDipole) then |
| 1034 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 1035 |
< |
ri = 1.0_dp / BigR |
| 1034 |
> |
BigR = sqrt(r2 + 0.25d0 * d_j * d_j) |
| 1035 |
> |
ri = 1.0d0 / BigR |
| 1036 |
|
scale = rij * ri |
| 1037 |
|
else |
| 1038 |
|
ri = riji |
| 1039 |
< |
scale = 1.0_dp |
| 1039 |
> |
scale = 1.0d0 |
| 1040 |
|
endif |
| 1041 |
|
endif |
| 1042 |
|
|
| 919 |
– |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 920 |
– |
|
| 921 |
– |
ri2 = ri * ri |
| 922 |
– |
ri3 = ri2 * ri |
| 923 |
– |
ri4 = ri2 * ri2 |
| 1043 |
|
sc2 = scale * scale |
| 1044 |
+ |
|
| 1045 |
+ |
pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 1046 |
+ |
vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 ) |
| 1047 |
+ |
vpair = vpair + vterm |
| 1048 |
+ |
epot = epot + sw*vterm |
| 1049 |
|
|
| 1050 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 1051 |
< |
vpair = vpair + swi * vterm |
| 928 |
< |
epot = epot + vterm |
| 1050 |
> |
f13 = f1+f3 |
| 1051 |
> |
f134 = f13 + f4 |
| 1052 |
|
|
| 1053 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 1053 |
> |
!!$ dudx = dudx + sw*pref * ( ri4*scale*( & |
| 1054 |
> |
!!$ 3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 & |
| 1055 |
> |
!!$ - pot_term*f3) & |
| 1056 |
> |
!!$ + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 & |
| 1057 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
| 1058 |
> |
!!$ dudy = dudy + sw*pref * ( ri4*scale*( & |
| 1059 |
> |
!!$ 3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 & |
| 1060 |
> |
!!$ - pot_term*f3) & |
| 1061 |
> |
!!$ + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 & |
| 1062 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
| 1063 |
> |
!!$ dudz = dudz + sw*pref * ( ri4*scale*( & |
| 1064 |
> |
!!$ 3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 & |
| 1065 |
> |
!!$ - pot_term*f3) & |
| 1066 |
> |
!!$ + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 & |
| 1067 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
| 1068 |
> |
|
| 1069 |
> |
dudx = dudx + sw*pref * ( ri4*scale*( & |
| 1070 |
> |
15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - & |
| 1071 |
> |
3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) ) |
| 1072 |
> |
dudy = dudy + sw*pref * ( ri4*scale*( & |
| 1073 |
> |
15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - & |
| 1074 |
> |
3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) ) |
| 1075 |
> |
dudz = dudz + sw*pref * ( ri4*scale*( & |
| 1076 |
> |
15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - & |
| 1077 |
> |
3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) ) |
| 1078 |
|
|
| 1079 |
< |
dudx = dudx + pref*3.0d0*ri4*scale & |
| 1080 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 1081 |
< |
dudy = dudy + pref*3.0d0*ri4*scale & |
| 1082 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 1083 |
< |
dudz = dudz + pref*3.0d0*ri4*scale & |
| 1084 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 1079 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * & |
| 1080 |
> |
( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 ) |
| 1081 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * & |
| 1082 |
> |
( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 ) |
| 1083 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * & |
| 1084 |
> |
( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 ) |
| 1085 |
|
|
| 1086 |
< |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
| 1087 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 1088 |
< |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
| 1089 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 1090 |
< |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
| 1091 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 945 |
< |
|
| 946 |
< |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
| 947 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 948 |
< |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
| 949 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 950 |
< |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
| 951 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 1086 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * & |
| 1087 |
> |
( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 ) |
| 1088 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * & |
| 1089 |
> |
( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 ) |
| 1090 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * & |
| 1091 |
> |
( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 ) |
| 1092 |
|
endif |
| 1093 |
|
endif |
| 1094 |
|
endif |
| 1095 |
|
|
| 1096 |
|
if (i_is_Quadrupole) then |
| 1097 |
|
if (j_is_Charge) then |
| 1098 |
+ |
if (screeningMethod .eq. DAMPED) then |
| 1099 |
+ |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
| 1100 |
+ |
!!$ f0 = derfc(dampingAlpha*rij) |
| 1101 |
+ |
!!$ varEXP = exp(-alpha2*rij*rij) |
| 1102 |
+ |
!!$ f1 = alphaPi*rij*varEXP + f0 |
| 1103 |
+ |
!!$ f2 = alphaPi*2.0d0*alpha2*varEXP |
| 1104 |
+ |
f1 = -rij * df0 + f0 |
| 1105 |
+ |
f2 = -2.0d0*alpha2*df0 |
| 1106 |
+ |
f3 = f2*rij*rij*rij |
| 1107 |
+ |
f4 = 2.0d0*alpha2*f2*rij |
| 1108 |
+ |
endif |
| 1109 |
|
|
| 1110 |
|
ri2 = riji * riji |
| 1111 |
|
ri3 = ri2 * riji |
| 1114 |
|
cy2 = cy_i * cy_i |
| 1115 |
|
cz2 = cz_i * cz_i |
| 1116 |
|
|
| 1117 |
< |
pref = sw * pre14 * q_j / 3.0_dp |
| 1118 |
< |
|
| 1119 |
< |
if (summationMethod .eq. 1) then |
| 1120 |
< |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1121 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1122 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 1123 |
< |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1124 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1125 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 1126 |
< |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
| 1127 |
< |
epot = epot + ( vterm1 - vterm2 ) |
| 1128 |
< |
|
| 1129 |
< |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
| 1130 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
| 1131 |
< |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
| 1132 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
| 1133 |
< |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
| 1134 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
| 1135 |
< |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
| 1136 |
< |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
| 1137 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
| 1138 |
< |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
| 1139 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
| 1140 |
< |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
| 1141 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
| 1142 |
< |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
| 1143 |
< |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
| 1144 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
| 1145 |
< |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
| 1146 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
| 1147 |
< |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
| 1148 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
| 1149 |
< |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
| 1150 |
< |
|
| 1151 |
< |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
| 1152 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
| 1153 |
< |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
| 1154 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
| 1155 |
< |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
| 1156 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
| 1157 |
< |
|
| 1158 |
< |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
| 1159 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
| 1160 |
< |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
| 1161 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
| 1162 |
< |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
| 1163 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
| 1013 |
< |
|
| 1014 |
< |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
| 1015 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
| 1016 |
< |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
| 1017 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
| 1018 |
< |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
| 1019 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
| 1117 |
> |
pref = pre14 * q_j / 3.0d0 |
| 1118 |
> |
pot_term = ri3 * (qxx_i * (3.0d0*cx2 - 1.0d0) + & |
| 1119 |
> |
qyy_i * (3.0d0*cy2 - 1.0d0) + & |
| 1120 |
> |
qzz_i * (3.0d0*cz2 - 1.0d0)) |
| 1121 |
> |
vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2) |
| 1122 |
> |
vpair = vpair + vterm |
| 1123 |
> |
epot = epot + sw*vterm |
| 1124 |
> |
|
| 1125 |
> |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
| 1126 |
> |
sw*pref*ri4 * ( & |
| 1127 |
> |
qxx_i*(2.0d0*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
| 1128 |
> |
qyy_i*(2.0d0*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + & |
| 1129 |
> |
qzz_i*(2.0d0*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) & |
| 1130 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
| 1131 |
> |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
| 1132 |
> |
sw*pref*ri4 * ( & |
| 1133 |
> |
qxx_i*(2.0d0*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
| 1134 |
> |
qyy_i*(2.0d0*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + & |
| 1135 |
> |
qzz_i*(2.0d0*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) & |
| 1136 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
| 1137 |
> |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
| 1138 |
> |
sw*pref*ri4 * ( & |
| 1139 |
> |
qxx_i*(2.0d0*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
| 1140 |
> |
qyy_i*(2.0d0*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + & |
| 1141 |
> |
qzz_i*(2.0d0*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) & |
| 1142 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
| 1143 |
> |
|
| 1144 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*xhat) & |
| 1145 |
> |
* (3.0d0*f1 + f3) ) |
| 1146 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*yhat) & |
| 1147 |
> |
* (3.0d0*f1 + f3) ) |
| 1148 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*zhat) & |
| 1149 |
> |
* (3.0d0*f1 + f3) ) |
| 1150 |
> |
|
| 1151 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*xhat) & |
| 1152 |
> |
* (3.0d0*f1 + f3) ) |
| 1153 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*yhat) & |
| 1154 |
> |
* (3.0d0*f1 + f3) ) |
| 1155 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*zhat) & |
| 1156 |
> |
* (3.0d0*f1 + f3) ) |
| 1157 |
> |
|
| 1158 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*xhat) & |
| 1159 |
> |
* (3.0d0*f1 + f3) ) |
| 1160 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*yhat) & |
| 1161 |
> |
* (3.0d0*f1 + f3) ) |
| 1162 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*zhat) & |
| 1163 |
> |
* (3.0d0*f1 + f3) ) |
| 1164 |
|
|
| 1021 |
– |
else |
| 1022 |
– |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1023 |
– |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1024 |
– |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 1025 |
– |
vpair = vpair + swi * vterm |
| 1026 |
– |
epot = epot + vterm |
| 1027 |
– |
|
| 1028 |
– |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
| 1029 |
– |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 1030 |
– |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 1031 |
– |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 1032 |
– |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
| 1033 |
– |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 1034 |
– |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 1035 |
– |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 1036 |
– |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
| 1037 |
– |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 1038 |
– |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 1039 |
– |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 1040 |
– |
|
| 1041 |
– |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
| 1042 |
– |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
| 1043 |
– |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
| 1044 |
– |
|
| 1045 |
– |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
| 1046 |
– |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
| 1047 |
– |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
| 1048 |
– |
|
| 1049 |
– |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
| 1050 |
– |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
| 1051 |
– |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
| 1052 |
– |
endif |
| 1165 |
|
endif |
| 1166 |
|
endif |
| 1167 |
|
|
| 1168 |
|
|
| 1169 |
|
if (do_pot) then |
| 1170 |
|
#ifdef IS_MPI |
| 1171 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
| 1172 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
| 1171 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
| 1172 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
| 1173 |
|
#else |
| 1174 |
|
pot = pot + epot |
| 1175 |
|
#endif |
| 1274 |
|
return |
| 1275 |
|
end subroutine doElectrostaticPair |
| 1276 |
|
|
| 1277 |
< |
!! calculates the switching functions and their derivatives for a given |
| 1166 |
< |
subroutine calc_switch(r, mu, scale, dscale) |
| 1277 |
> |
subroutine destroyElectrostaticTypes() |
| 1278 |
|
|
| 1279 |
< |
real (kind=dp), intent(in) :: r, mu |
| 1169 |
< |
real (kind=dp), intent(inout) :: scale, dscale |
| 1170 |
< |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
| 1279 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
| 1280 |
|
|
| 1281 |
< |
! distances must be in angstroms |
| 1282 |
< |
rl = 2.75d0 |
| 1283 |
< |
ru = 3.75d0 |
| 1284 |
< |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
| 1285 |
< |
minRatio = mulow / (mu*mu) |
| 1286 |
< |
scaleVal = 1.0d0 - minRatio |
| 1281 |
> |
end subroutine destroyElectrostaticTypes |
| 1282 |
> |
|
| 1283 |
> |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
| 1284 |
> |
logical, intent(in) :: do_pot |
| 1285 |
> |
integer, intent(in) :: atom1 |
| 1286 |
> |
integer :: atid1 |
| 1287 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1288 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
| 1289 |
> |
real(kind=dp) :: mu1, c1 |
| 1290 |
> |
real(kind=dp) :: preVal, epot, mypot |
| 1291 |
> |
real(kind=dp) :: eix, eiy, eiz |
| 1292 |
> |
|
| 1293 |
> |
! this is a local only array, so we use the local atom type id's: |
| 1294 |
> |
atid1 = atid(atom1) |
| 1295 |
> |
|
| 1296 |
> |
if (.not.summationMethodChecked) then |
| 1297 |
> |
call checkSummationMethod() |
| 1298 |
> |
endif |
| 1299 |
|
|
| 1300 |
< |
if (r.lt.rl) then |
| 1301 |
< |
scale = minRatio |
| 1302 |
< |
dscale = 0.0d0 |
| 1303 |
< |
elseif (r.gt.ru) then |
| 1304 |
< |
scale = 1.0d0 |
| 1305 |
< |
dscale = 0.0d0 |
| 1306 |
< |
else |
| 1307 |
< |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
| 1308 |
< |
/ ((ru - rl)**3) |
| 1309 |
< |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
| 1300 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
| 1301 |
> |
if (ElectrostaticMap(atid1)%is_Dipole) then |
| 1302 |
> |
mu1 = getDipoleMoment(atid1) |
| 1303 |
> |
|
| 1304 |
> |
preVal = pre22 * preRF2 * mu1*mu1 |
| 1305 |
> |
mypot = mypot - 0.5d0*preVal |
| 1306 |
> |
|
| 1307 |
> |
! The self-correction term adds into the reaction field vector |
| 1308 |
> |
|
| 1309 |
> |
eix = preVal * eFrame(3,atom1) |
| 1310 |
> |
eiy = preVal * eFrame(6,atom1) |
| 1311 |
> |
eiz = preVal * eFrame(9,atom1) |
| 1312 |
> |
|
| 1313 |
> |
! once again, this is self-self, so only the local arrays are needed |
| 1314 |
> |
! even for MPI jobs: |
| 1315 |
> |
|
| 1316 |
> |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
| 1317 |
> |
eFrame(9,atom1)*eiy |
| 1318 |
> |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
| 1319 |
> |
eFrame(3,atom1)*eiz |
| 1320 |
> |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
| 1321 |
> |
eFrame(6,atom1)*eix |
| 1322 |
> |
|
| 1323 |
> |
endif |
| 1324 |
> |
|
| 1325 |
> |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
| 1326 |
> |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
| 1327 |
> |
if (ElectrostaticMap(atid1)%is_Charge) then |
| 1328 |
> |
c1 = getCharge(atid1) |
| 1329 |
> |
|
| 1330 |
> |
if (screeningMethod .eq. DAMPED) then |
| 1331 |
> |
mypot = mypot - (f0c * rcuti * 0.5d0 + & |
| 1332 |
> |
dampingAlpha*invRootPi) * c1 * c1 |
| 1333 |
> |
|
| 1334 |
> |
else |
| 1335 |
> |
mypot = mypot - (rcuti * 0.5d0 * c1 * c1) |
| 1336 |
> |
|
| 1337 |
> |
endif |
| 1338 |
> |
endif |
| 1339 |
|
endif |
| 1340 |
< |
|
| 1340 |
> |
|
| 1341 |
|
return |
| 1342 |
< |
end subroutine calc_switch |
| 1342 |
> |
end subroutine self_self |
| 1343 |
|
|
| 1344 |
< |
subroutine destroyElectrostaticTypes() |
| 1345 |
< |
|
| 1346 |
< |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
| 1344 |
> |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
| 1345 |
> |
f, t, do_pot) |
| 1346 |
> |
logical, intent(in) :: do_pot |
| 1347 |
> |
integer, intent(in) :: atom1 |
| 1348 |
> |
integer, intent(in) :: atom2 |
| 1349 |
> |
logical :: i_is_Charge, j_is_Charge |
| 1350 |
> |
logical :: i_is_Dipole, j_is_Dipole |
| 1351 |
> |
integer :: atid1 |
| 1352 |
> |
integer :: atid2 |
| 1353 |
> |
real(kind=dp), intent(in) :: rij |
| 1354 |
> |
real(kind=dp), intent(in) :: sw |
| 1355 |
> |
real(kind=dp), intent(in), dimension(3) :: d |
| 1356 |
> |
real(kind=dp), intent(inout) :: vpair |
| 1357 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1358 |
> |
real(kind=dp), dimension(3,nLocal) :: f |
| 1359 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
| 1360 |
> |
real (kind = dp), dimension(3) :: duduz_i |
| 1361 |
> |
real (kind = dp), dimension(3) :: duduz_j |
| 1362 |
> |
real (kind = dp), dimension(3) :: uz_i |
| 1363 |
> |
real (kind = dp), dimension(3) :: uz_j |
| 1364 |
> |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
| 1365 |
> |
real(kind=dp) :: xhat, yhat, zhat |
| 1366 |
> |
real(kind=dp) :: ct_i, ct_j |
| 1367 |
> |
real(kind=dp) :: ri2, ri3, riji, vterm |
| 1368 |
> |
real(kind=dp) :: pref, preVal, rfVal, myPot |
| 1369 |
> |
real(kind=dp) :: dudx, dudy, dudz, dudr |
| 1370 |
|
|
| 1371 |
< |
end subroutine destroyElectrostaticTypes |
| 1371 |
> |
if (.not.summationMethodChecked) then |
| 1372 |
> |
call checkSummationMethod() |
| 1373 |
> |
endif |
| 1374 |
|
|
| 1375 |
+ |
dudx = zero |
| 1376 |
+ |
dudy = zero |
| 1377 |
+ |
dudz = zero |
| 1378 |
+ |
|
| 1379 |
+ |
riji = 1.0d0/rij |
| 1380 |
+ |
|
| 1381 |
+ |
xhat = d(1) * riji |
| 1382 |
+ |
yhat = d(2) * riji |
| 1383 |
+ |
zhat = d(3) * riji |
| 1384 |
+ |
|
| 1385 |
+ |
! this is a local only array, so we use the local atom type id's: |
| 1386 |
+ |
atid1 = atid(atom1) |
| 1387 |
+ |
atid2 = atid(atom2) |
| 1388 |
+ |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
| 1389 |
+ |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
| 1390 |
+ |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
| 1391 |
+ |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
| 1392 |
+ |
|
| 1393 |
+ |
if (i_is_Charge.and.j_is_Charge) then |
| 1394 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
| 1395 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
| 1396 |
+ |
|
| 1397 |
+ |
preVal = pre11 * q_i * q_j |
| 1398 |
+ |
rfVal = preRF*rij*rij |
| 1399 |
+ |
vterm = preVal * rfVal |
| 1400 |
+ |
|
| 1401 |
+ |
myPot = myPot + sw*vterm |
| 1402 |
+ |
|
| 1403 |
+ |
dudr = sw*preVal * 2.0d0*rfVal*riji |
| 1404 |
+ |
|
| 1405 |
+ |
dudx = dudx + dudr * xhat |
| 1406 |
+ |
dudy = dudy + dudr * yhat |
| 1407 |
+ |
dudz = dudz + dudr * zhat |
| 1408 |
+ |
|
| 1409 |
+ |
elseif (i_is_Charge.and.j_is_Dipole) then |
| 1410 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
| 1411 |
+ |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
| 1412 |
+ |
uz_j(1) = eFrame(3,atom2) |
| 1413 |
+ |
uz_j(2) = eFrame(6,atom2) |
| 1414 |
+ |
uz_j(3) = eFrame(9,atom2) |
| 1415 |
+ |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 1416 |
+ |
|
| 1417 |
+ |
ri2 = riji * riji |
| 1418 |
+ |
ri3 = ri2 * riji |
| 1419 |
+ |
|
| 1420 |
+ |
pref = pre12 * q_i * mu_j |
| 1421 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
| 1422 |
+ |
myPot = myPot + sw*vterm |
| 1423 |
+ |
|
| 1424 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
| 1425 |
+ |
- preRF2*uz_j(1) ) |
| 1426 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
| 1427 |
+ |
- preRF2*uz_j(2) ) |
| 1428 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
| 1429 |
+ |
- preRF2*uz_j(3) ) |
| 1430 |
+ |
|
| 1431 |
+ |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
| 1432 |
+ |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
| 1433 |
+ |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
| 1434 |
+ |
|
| 1435 |
+ |
elseif (i_is_Dipole.and.j_is_Charge) then |
| 1436 |
+ |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
| 1437 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
| 1438 |
+ |
uz_i(1) = eFrame(3,atom1) |
| 1439 |
+ |
uz_i(2) = eFrame(6,atom1) |
| 1440 |
+ |
uz_i(3) = eFrame(9,atom1) |
| 1441 |
+ |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 1442 |
+ |
|
| 1443 |
+ |
ri2 = riji * riji |
| 1444 |
+ |
ri3 = ri2 * riji |
| 1445 |
+ |
|
| 1446 |
+ |
pref = pre12 * q_j * mu_i |
| 1447 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
| 1448 |
+ |
myPot = myPot + sw*vterm |
| 1449 |
+ |
|
| 1450 |
+ |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
| 1451 |
+ |
- preRF2*uz_i(1) ) |
| 1452 |
+ |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
| 1453 |
+ |
- preRF2*uz_i(2) ) |
| 1454 |
+ |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
| 1455 |
+ |
- preRF2*uz_i(3) ) |
| 1456 |
+ |
|
| 1457 |
+ |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
| 1458 |
+ |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
| 1459 |
+ |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
| 1460 |
+ |
|
| 1461 |
+ |
endif |
| 1462 |
+ |
|
| 1463 |
+ |
|
| 1464 |
+ |
! accumulate the forces and torques resulting from the self term |
| 1465 |
+ |
f(1,atom1) = f(1,atom1) + dudx |
| 1466 |
+ |
f(2,atom1) = f(2,atom1) + dudy |
| 1467 |
+ |
f(3,atom1) = f(3,atom1) + dudz |
| 1468 |
+ |
|
| 1469 |
+ |
f(1,atom2) = f(1,atom2) - dudx |
| 1470 |
+ |
f(2,atom2) = f(2,atom2) - dudy |
| 1471 |
+ |
f(3,atom2) = f(3,atom2) - dudz |
| 1472 |
+ |
|
| 1473 |
+ |
if (i_is_Dipole) then |
| 1474 |
+ |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1475 |
+ |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1476 |
+ |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 1477 |
+ |
elseif (j_is_Dipole) then |
| 1478 |
+ |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 1479 |
+ |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 1480 |
+ |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 1481 |
+ |
endif |
| 1482 |
+ |
|
| 1483 |
+ |
return |
| 1484 |
+ |
end subroutine rf_self_excludes |
| 1485 |
+ |
|
| 1486 |
|
end module electrostatic_module |
