| 40 |
|
!! |
| 41 |
|
|
| 42 |
|
module electrostatic_module |
| 43 |
< |
|
| 43 |
> |
|
| 44 |
|
use force_globals |
| 45 |
|
use definitions |
| 46 |
|
use atype_module |
| 77 |
|
public :: getCharge |
| 78 |
|
public :: getDipoleMoment |
| 79 |
|
public :: pre22 |
| 80 |
+ |
public :: destroyElectrostaticTypes |
| 81 |
|
|
| 82 |
|
type :: Electrostatic |
| 83 |
|
integer :: c_ident |
| 85 |
|
logical :: is_Dipole = .false. |
| 86 |
|
logical :: is_SplitDipole = .false. |
| 87 |
|
logical :: is_Quadrupole = .false. |
| 88 |
+ |
logical :: is_Tap = .false. |
| 89 |
|
real(kind=DP) :: charge = 0.0_DP |
| 90 |
|
real(kind=DP) :: dipole_moment = 0.0_DP |
| 91 |
|
real(kind=DP) :: split_dipole_distance = 0.0_DP |
| 97 |
|
contains |
| 98 |
|
|
| 99 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
| 100 |
< |
is_SplitDipole, is_Quadrupole, status) |
| 101 |
< |
|
| 100 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 101 |
> |
|
| 102 |
|
integer, intent(in) :: c_ident |
| 103 |
|
logical, intent(in) :: is_Charge |
| 104 |
|
logical, intent(in) :: is_Dipole |
| 105 |
|
logical, intent(in) :: is_SplitDipole |
| 106 |
|
logical, intent(in) :: is_Quadrupole |
| 107 |
+ |
logical, intent(in) :: is_Tap |
| 108 |
|
integer, intent(out) :: status |
| 109 |
|
integer :: nAtypes, myATID, i, j |
| 110 |
|
|
| 111 |
|
status = 0 |
| 112 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 113 |
< |
|
| 113 |
> |
|
| 114 |
|
!! Be simple-minded and assume that we need an ElectrostaticMap that |
| 115 |
|
!! is the same size as the total number of atom types |
| 116 |
|
|
| 117 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 118 |
< |
|
| 118 |
> |
|
| 119 |
|
nAtypes = getSize(atypes) |
| 120 |
< |
|
| 120 |
> |
|
| 121 |
|
if (nAtypes == 0) then |
| 122 |
|
status = -1 |
| 123 |
|
return |
| 124 |
|
end if |
| 125 |
< |
|
| 125 |
> |
|
| 126 |
|
if (.not. allocated(ElectrostaticMap)) then |
| 127 |
|
allocate(ElectrostaticMap(nAtypes)) |
| 128 |
|
endif |
| 129 |
< |
|
| 129 |
> |
|
| 130 |
|
end if |
| 131 |
|
|
| 132 |
|
if (myATID .gt. size(ElectrostaticMap)) then |
| 133 |
|
status = -1 |
| 134 |
|
return |
| 135 |
|
endif |
| 136 |
< |
|
| 136 |
> |
|
| 137 |
|
! set the values for ElectrostaticMap for this atom type: |
| 138 |
|
|
| 139 |
|
ElectrostaticMap(myATID)%c_ident = c_ident |
| 141 |
|
ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
| 142 |
|
ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
| 143 |
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
| 144 |
< |
|
| 144 |
> |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
| 145 |
> |
|
| 146 |
|
end subroutine newElectrostaticType |
| 147 |
|
|
| 148 |
|
subroutine setCharge(c_ident, charge, status) |
| 170 |
|
call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
| 171 |
|
status = -1 |
| 172 |
|
return |
| 173 |
< |
endif |
| 173 |
> |
endif |
| 174 |
|
|
| 175 |
|
ElectrostaticMap(myATID)%charge = charge |
| 176 |
|
end subroutine setCharge |
| 261 |
|
status = -1 |
| 262 |
|
return |
| 263 |
|
endif |
| 264 |
< |
|
| 264 |
> |
|
| 265 |
|
do i = 1, 3 |
| 266 |
< |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
| 267 |
< |
quadrupole_moments(i) |
| 268 |
< |
enddo |
| 266 |
> |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
| 267 |
> |
quadrupole_moments(i) |
| 268 |
> |
enddo |
| 269 |
|
|
| 270 |
|
end subroutine setQuadrupoleMoments |
| 271 |
|
|
| 272 |
< |
|
| 272 |
> |
|
| 273 |
|
function getCharge(atid) result (c) |
| 274 |
|
integer, intent(in) :: atid |
| 275 |
|
integer :: localError |
| 276 |
|
real(kind=dp) :: c |
| 277 |
< |
|
| 277 |
> |
|
| 278 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 279 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
| 280 |
|
return |
| 281 |
|
end if |
| 282 |
< |
|
| 282 |
> |
|
| 283 |
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
| 284 |
|
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
| 285 |
|
return |
| 286 |
|
endif |
| 287 |
< |
|
| 287 |
> |
|
| 288 |
|
c = ElectrostaticMap(atid)%charge |
| 289 |
|
end function getCharge |
| 290 |
|
|
| 292 |
|
integer, intent(in) :: atid |
| 293 |
|
integer :: localError |
| 294 |
|
real(kind=dp) :: dm |
| 295 |
< |
|
| 295 |
> |
|
| 296 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 297 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
| 298 |
|
return |
| 299 |
|
end if |
| 300 |
< |
|
| 300 |
> |
|
| 301 |
|
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
| 302 |
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
| 303 |
|
return |
| 304 |
|
endif |
| 305 |
< |
|
| 305 |
> |
|
| 306 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
| 307 |
|
end function getDipoleMoment |
| 308 |
|
|
| 309 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 310 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 311 |
< |
|
| 310 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
| 311 |
> |
|
| 312 |
|
logical, intent(in) :: do_pot |
| 313 |
< |
|
| 313 |
> |
|
| 314 |
|
integer, intent(in) :: atom1, atom2 |
| 315 |
|
integer :: localError |
| 316 |
+ |
integer, intent(in) :: corrMethod |
| 317 |
|
|
| 318 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
| 318 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcuti |
| 319 |
|
real(kind=dp), intent(in), dimension(3) :: d |
| 320 |
|
real(kind=dp), intent(inout) :: vpair |
| 321 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 322 |
|
|
| 323 |
< |
real( kind = dp ) :: pot |
| 323 |
> |
real( kind = dp ) :: pot, swi |
| 324 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 325 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 326 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 327 |
< |
|
| 327 |
> |
|
| 328 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
| 329 |
|
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
| 330 |
|
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
| 332 |
|
|
| 333 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
| 334 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
| 335 |
+ |
logical :: i_is_Tap, j_is_Tap |
| 336 |
|
integer :: me1, me2, id1, id2 |
| 337 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
| 338 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
| 342 |
|
real (kind=dp) :: cx2, cy2, cz2 |
| 343 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
| 344 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
| 345 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
| 345 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
| 346 |
|
real (kind=dp) :: xhat, yhat, zhat |
| 347 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 348 |
< |
real (kind=dp) :: drdxj, drdyj, drdzj |
| 349 |
< |
real (kind=dp) :: scale, sc2, bigR |
| 348 |
> |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
| 349 |
> |
real (kind=dp) :: rcuti2, rcuti3, rcuti4 |
| 350 |
|
|
| 351 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 352 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
| 369 |
|
yhat = d(2) * riji |
| 370 |
|
zhat = d(3) * riji |
| 371 |
|
|
| 372 |
< |
drdxj = xhat |
| 373 |
< |
drdyj = yhat |
| 374 |
< |
drdzj = zhat |
| 372 |
> |
rcuti2 = rcuti*rcuti |
| 373 |
> |
rcuti3 = rcuti2*rcuti |
| 374 |
> |
rcuti4 = rcuti2*rcuti2 |
| 375 |
|
|
| 376 |
< |
!! logicals |
| 376 |
> |
swi = 1.0d0 / sw |
| 377 |
|
|
| 378 |
+ |
!! logicals |
| 379 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
| 380 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
| 381 |
|
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
| 382 |
|
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
| 383 |
+ |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
| 384 |
|
|
| 385 |
|
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
| 386 |
|
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
| 387 |
|
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
| 388 |
|
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
| 389 |
+ |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
| 390 |
|
|
| 391 |
|
if (i_is_Charge) then |
| 392 |
|
q_i = ElectrostaticMap(me1)%charge |
| 393 |
|
endif |
| 394 |
< |
|
| 394 |
> |
|
| 395 |
|
if (i_is_Dipole) then |
| 396 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
| 397 |
|
#ifdef IS_MPI |
| 408 |
|
if (i_is_SplitDipole) then |
| 409 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
| 410 |
|
endif |
| 411 |
< |
|
| 411 |
> |
|
| 412 |
|
endif |
| 413 |
|
|
| 414 |
|
if (i_is_Quadrupole) then |
| 441 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 442 |
|
endif |
| 443 |
|
|
| 435 |
– |
|
| 444 |
|
if (j_is_Charge) then |
| 445 |
|
q_j = ElectrostaticMap(me2)%charge |
| 446 |
|
endif |
| 447 |
< |
|
| 447 |
> |
|
| 448 |
|
if (j_is_Dipole) then |
| 449 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
| 450 |
|
#ifdef IS_MPI |
| 456 |
|
uz_j(2) = eFrame(6,atom2) |
| 457 |
|
uz_j(3) = eFrame(9,atom2) |
| 458 |
|
#endif |
| 459 |
< |
ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj |
| 459 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 460 |
|
|
| 461 |
|
if (j_is_SplitDipole) then |
| 462 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 492 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 493 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 494 |
|
endif |
| 495 |
+ |
|
| 496 |
+ |
!!$ switcher = 1.0d0 |
| 497 |
+ |
!!$ dswitcher = 0.0d0 |
| 498 |
+ |
!!$ ebalance = 0.0d0 |
| 499 |
+ |
!!$ ! weaken the dipole interaction at close range for TAP water |
| 500 |
+ |
!!$ if (j_is_Tap .and. i_is_Tap) then |
| 501 |
+ |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
| 502 |
+ |
!!$ endif |
| 503 |
|
|
| 504 |
|
epot = 0.0_dp |
| 505 |
|
dudx = 0.0_dp |
| 517 |
|
if (i_is_Charge) then |
| 518 |
|
|
| 519 |
|
if (j_is_Charge) then |
| 504 |
– |
|
| 505 |
– |
vterm = pre11 * q_i * q_j * riji |
| 506 |
– |
vpair = vpair + vterm |
| 507 |
– |
epot = epot + sw*vterm |
| 520 |
|
|
| 521 |
< |
dudr = - sw * vterm * riji |
| 521 |
> |
if (corrMethod .eq. 1) then |
| 522 |
> |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
| 523 |
|
|
| 524 |
< |
dudx = dudx + dudr * drdxj |
| 525 |
< |
dudy = dudy + dudr * drdyj |
| 526 |
< |
dudz = dudz + dudr * drdzj |
| 527 |
< |
|
| 524 |
> |
vpair = vpair + vterm |
| 525 |
> |
epot = epot + sw * vterm |
| 526 |
> |
|
| 527 |
> |
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
| 528 |
> |
|
| 529 |
> |
dudx = dudx + dudr * d(1) |
| 530 |
> |
dudy = dudy + dudr * d(2) |
| 531 |
> |
dudz = dudz + dudr * d(3) |
| 532 |
> |
|
| 533 |
> |
else |
| 534 |
> |
vterm = pre11 * q_i * q_j * riji |
| 535 |
> |
|
| 536 |
> |
vpair = vpair + vterm |
| 537 |
> |
epot = epot + sw * vterm |
| 538 |
> |
|
| 539 |
> |
dudr = - sw * vterm * riji |
| 540 |
> |
|
| 541 |
> |
dudx = dudx + dudr * xhat |
| 542 |
> |
dudy = dudy + dudr * yhat |
| 543 |
> |
dudz = dudz + dudr * zhat |
| 544 |
> |
|
| 545 |
> |
endif |
| 546 |
> |
|
| 547 |
|
endif |
| 548 |
|
|
| 549 |
|
if (j_is_Dipole) then |
| 550 |
|
|
| 551 |
< |
if (j_is_SplitDipole) then |
| 520 |
< |
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 |
| 551 |
> |
pref = sw * pre12 * q_i * mu_j |
| 552 |
|
|
| 553 |
< |
ri2 = ri * ri |
| 554 |
< |
ri3 = ri2 * ri |
| 555 |
< |
sc2 = scale * scale |
| 553 |
> |
if (corrMethod .eq. 1) then |
| 554 |
> |
ri2 = riji * riji |
| 555 |
> |
ri3 = ri2 * riji |
| 556 |
> |
|
| 557 |
> |
vterm = - pref * ct_j * (ri2 - rcuti2) |
| 558 |
> |
vpair = vpair + swi*vterm |
| 559 |
> |
epot = epot + vterm |
| 560 |
|
|
| 561 |
< |
pref = pre12 * q_i * mu_j |
| 562 |
< |
vterm = - pref * ct_j * ri2 * scale |
| 563 |
< |
vpair = vpair + vterm |
| 564 |
< |
epot = epot + sw * vterm |
| 561 |
> |
!! this has a + sign in the () because the rij vector is |
| 562 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 563 |
> |
!! as the point dipole, which is atom j in this case. |
| 564 |
> |
|
| 565 |
> |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
| 566 |
> |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
| 567 |
> |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
| 568 |
> |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
| 569 |
> |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
| 570 |
> |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
| 571 |
> |
|
| 572 |
> |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
| 573 |
> |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
| 574 |
> |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
| 575 |
|
|
| 576 |
< |
!! this has a + sign in the () because the rij vector is |
| 577 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 578 |
< |
!! as the point dipole, which is atom j in this case. |
| 579 |
< |
|
| 580 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 581 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 582 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 576 |
> |
else |
| 577 |
> |
if (j_is_SplitDipole) then |
| 578 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 579 |
> |
ri = 1.0_dp / BigR |
| 580 |
> |
scale = rij * ri |
| 581 |
> |
else |
| 582 |
> |
ri = riji |
| 583 |
> |
scale = 1.0_dp |
| 584 |
> |
endif |
| 585 |
> |
|
| 586 |
> |
ri2 = ri * ri |
| 587 |
> |
ri3 = ri2 * ri |
| 588 |
> |
sc2 = scale * scale |
| 589 |
> |
|
| 590 |
> |
vterm = - pref * ct_j * ri2 * scale |
| 591 |
> |
vpair = vpair + swi * vterm |
| 592 |
> |
epot = epot + vterm |
| 593 |
> |
|
| 594 |
> |
!! this has a + sign in the () because the rij vector is |
| 595 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 596 |
> |
!! as the point dipole, which is atom j in this case. |
| 597 |
> |
|
| 598 |
> |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 599 |
> |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 600 |
> |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 601 |
> |
|
| 602 |
> |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
| 603 |
> |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
| 604 |
> |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
| 605 |
|
|
| 606 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
| 546 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
| 547 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
| 548 |
< |
|
| 606 |
> |
endif |
| 607 |
|
endif |
| 608 |
|
|
| 609 |
|
if (j_is_Quadrupole) then |
| 615 |
|
cz2 = cz_j * cz_j |
| 616 |
|
|
| 617 |
|
|
| 618 |
< |
pref = pre14 * q_i / 1.0_dp |
| 561 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 562 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 563 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 564 |
< |
vpair = vpair + vterm |
| 565 |
< |
epot = epot + sw * vterm |
| 618 |
> |
pref = sw * pre14 * q_i / 3.0_dp |
| 619 |
|
|
| 620 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( & |
| 621 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 622 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 623 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 624 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( & |
| 625 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 626 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 627 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 628 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( & |
| 629 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 630 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 631 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 620 |
> |
if (corrMethod .eq. 1) then |
| 621 |
> |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 622 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 623 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 624 |
> |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 625 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 626 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 627 |
> |
vpair = vpair + swi*( vterm1 - vterm2 ) |
| 628 |
> |
epot = epot + ( vterm1 - vterm2 ) |
| 629 |
> |
|
| 630 |
> |
dudx = dudx - (5.0_dp * & |
| 631 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
| 632 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
| 633 |
> |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
| 634 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
| 635 |
> |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
| 636 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
| 637 |
> |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
| 638 |
> |
dudy = dudy - (5.0_dp * & |
| 639 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
| 640 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
| 641 |
> |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
| 642 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
| 643 |
> |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
| 644 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
| 645 |
> |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
| 646 |
> |
dudz = dudz - (5.0_dp * & |
| 647 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
| 648 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
| 649 |
> |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
| 650 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
| 651 |
> |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
| 652 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
| 653 |
> |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
| 654 |
> |
|
| 655 |
> |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
| 656 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
| 657 |
> |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
| 658 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
| 659 |
> |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
| 660 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
| 661 |
> |
|
| 662 |
> |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
| 663 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
| 664 |
> |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
| 665 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
| 666 |
> |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
| 667 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
| 668 |
> |
|
| 669 |
> |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
| 670 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
| 671 |
> |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
| 672 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
| 673 |
> |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
| 674 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
| 675 |
> |
|
| 676 |
> |
else |
| 677 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 678 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 679 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 680 |
> |
vpair = vpair + swi * vterm |
| 681 |
> |
epot = epot + vterm |
| 682 |
> |
|
| 683 |
> |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
| 684 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 685 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 686 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 687 |
> |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
| 688 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 689 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 690 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 691 |
> |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
| 692 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 693 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 694 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 695 |
> |
|
| 696 |
> |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
| 697 |
> |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
| 698 |
> |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
| 699 |
> |
|
| 700 |
> |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
| 701 |
> |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
| 702 |
> |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
| 703 |
> |
|
| 704 |
> |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
| 705 |
> |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
| 706 |
> |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
| 707 |
|
|
| 708 |
< |
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) |
| 708 |
> |
endif |
| 709 |
|
endif |
| 592 |
– |
|
| 710 |
|
endif |
| 711 |
< |
|
| 711 |
> |
|
| 712 |
|
if (i_is_Dipole) then |
| 713 |
< |
|
| 713 |
> |
|
| 714 |
|
if (j_is_Charge) then |
| 715 |
|
|
| 716 |
< |
if (i_is_SplitDipole) then |
| 600 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 601 |
< |
ri = 1.0_dp / BigR |
| 602 |
< |
scale = rij * ri |
| 603 |
< |
else |
| 604 |
< |
ri = riji |
| 605 |
< |
scale = 1.0_dp |
| 606 |
< |
endif |
| 716 |
> |
pref = sw * pre12 * q_j * mu_i |
| 717 |
|
|
| 718 |
< |
ri2 = ri * ri |
| 719 |
< |
ri3 = ri2 * ri |
| 720 |
< |
sc2 = scale * scale |
| 611 |
< |
|
| 612 |
< |
pref = pre12 * q_j * mu_i |
| 613 |
< |
vterm = pref * ct_i * ri2 * scale |
| 614 |
< |
vpair = vpair + vterm |
| 615 |
< |
epot = epot + sw * vterm |
| 718 |
> |
if (corrMethod .eq. 1) then |
| 719 |
> |
ri2 = riji * riji |
| 720 |
> |
ri3 = ri2 * riji |
| 721 |
|
|
| 722 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 723 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 724 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 722 |
> |
vterm = pref * ct_i * (ri2 - rcuti2) |
| 723 |
> |
vpair = vpair + swi * vterm |
| 724 |
> |
epot = epot + vterm |
| 725 |
> |
|
| 726 |
> |
!! this has a + sign in the () because the rij vector is |
| 727 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 728 |
> |
!! as the point dipole, which is atom j in this case. |
| 729 |
> |
|
| 730 |
> |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
| 731 |
> |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
| 732 |
> |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
| 733 |
> |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
| 734 |
> |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
| 735 |
> |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
| 736 |
> |
|
| 737 |
> |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
| 738 |
> |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
| 739 |
> |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
| 740 |
|
|
| 621 |
– |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
| 622 |
– |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
| 623 |
– |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
| 624 |
– |
endif |
| 625 |
– |
|
| 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 |
| 741 |
|
else |
| 742 |
< |
if (j_is_SplitDipole) then |
| 743 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 742 |
> |
if (i_is_SplitDipole) then |
| 743 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 744 |
|
ri = 1.0_dp / BigR |
| 745 |
< |
scale = rij * ri |
| 746 |
< |
else |
| 745 |
> |
scale = rij * ri |
| 746 |
> |
else |
| 747 |
|
ri = riji |
| 748 |
|
scale = 1.0_dp |
| 749 |
|
endif |
| 750 |
+ |
|
| 751 |
+ |
ri2 = ri * ri |
| 752 |
+ |
ri3 = ri2 * ri |
| 753 |
+ |
sc2 = scale * scale |
| 754 |
+ |
|
| 755 |
+ |
vterm = pref * ct_i * ri2 * scale |
| 756 |
+ |
vpair = vpair + swi * vterm |
| 757 |
+ |
epot = epot + vterm |
| 758 |
+ |
|
| 759 |
+ |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 760 |
+ |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 761 |
+ |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 762 |
+ |
|
| 763 |
+ |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
| 764 |
+ |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
| 765 |
+ |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
| 766 |
|
endif |
| 767 |
+ |
endif |
| 768 |
|
|
| 769 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 769 |
> |
if (j_is_Dipole) then |
| 770 |
|
|
| 771 |
< |
ri2 = ri * ri |
| 650 |
< |
ri3 = ri2 * ri |
| 651 |
< |
ri4 = ri2 * ri2 |
| 652 |
< |
sc2 = scale * scale |
| 771 |
> |
pref = sw * pre22 * mu_i * mu_j |
| 772 |
|
|
| 773 |
< |
pref = pre22 * mu_i * mu_j |
| 774 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 775 |
< |
vpair = vpair + vterm |
| 776 |
< |
epot = epot + sw * vterm |
| 658 |
< |
|
| 659 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 773 |
> |
if (corrMethod .eq. 1) then |
| 774 |
> |
ri2 = riji * riji |
| 775 |
> |
ri3 = ri2 * riji |
| 776 |
> |
ri4 = ri2 * ri2 |
| 777 |
|
|
| 778 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 779 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 780 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 781 |
< |
|
| 782 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 783 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 784 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 785 |
< |
|
| 786 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 787 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 788 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 778 |
> |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
| 779 |
> |
vpair = vpair + swi * vterm |
| 780 |
> |
epot = epot + vterm |
| 781 |
> |
|
| 782 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
| 783 |
> |
|
| 784 |
> |
dudx = dudx + pref*3.0d0*ri4 & |
| 785 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
| 786 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 787 |
> |
dudy = dudy + pref*3.0d0*ri4 & |
| 788 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
| 789 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 790 |
> |
dudz = dudz + pref*3.0d0*ri4 & |
| 791 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
| 792 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 793 |
> |
|
| 794 |
> |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
| 795 |
> |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
| 796 |
> |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
| 797 |
> |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
| 798 |
> |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
| 799 |
> |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
| 800 |
> |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
| 801 |
> |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
| 802 |
> |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
| 803 |
> |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
| 804 |
> |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
| 805 |
> |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
| 806 |
> |
else |
| 807 |
> |
|
| 808 |
> |
if (i_is_SplitDipole) then |
| 809 |
> |
if (j_is_SplitDipole) then |
| 810 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
| 811 |
> |
else |
| 812 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 813 |
> |
endif |
| 814 |
> |
ri = 1.0_dp / BigR |
| 815 |
> |
scale = rij * ri |
| 816 |
> |
else |
| 817 |
> |
if (j_is_SplitDipole) then |
| 818 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 819 |
> |
ri = 1.0_dp / BigR |
| 820 |
> |
scale = rij * ri |
| 821 |
> |
else |
| 822 |
> |
ri = riji |
| 823 |
> |
scale = 1.0_dp |
| 824 |
> |
endif |
| 825 |
> |
endif |
| 826 |
> |
|
| 827 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 828 |
> |
|
| 829 |
> |
ri2 = ri * ri |
| 830 |
> |
ri3 = ri2 * ri |
| 831 |
> |
ri4 = ri2 * ri2 |
| 832 |
> |
sc2 = scale * scale |
| 833 |
> |
|
| 834 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 835 |
> |
vpair = vpair + swi * vterm |
| 836 |
> |
epot = epot + vterm |
| 837 |
> |
|
| 838 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 839 |
> |
|
| 840 |
> |
dudx = dudx + pref*3.0d0*ri4*scale & |
| 841 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 842 |
> |
dudy = dudy + pref*3.0d0*ri4*scale & |
| 843 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 844 |
> |
dudz = dudz + pref*3.0d0*ri4*scale & |
| 845 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 846 |
> |
|
| 847 |
> |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
| 848 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 849 |
> |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
| 850 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 851 |
> |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
| 852 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 853 |
> |
|
| 854 |
> |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
| 855 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 856 |
> |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
| 857 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 858 |
> |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
| 859 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 860 |
> |
endif |
| 861 |
|
endif |
| 673 |
– |
|
| 862 |
|
endif |
| 863 |
|
|
| 864 |
|
if (i_is_Quadrupole) then |
| 865 |
|
if (j_is_Charge) then |
| 866 |
< |
|
| 866 |
> |
|
| 867 |
|
ri2 = riji * riji |
| 868 |
|
ri3 = ri2 * riji |
| 869 |
|
ri4 = ri2 * ri2 |
| 870 |
|
cx2 = cx_i * cx_i |
| 871 |
|
cy2 = cy_i * cy_i |
| 872 |
|
cz2 = cz_i * cz_i |
| 873 |
< |
|
| 874 |
< |
pref = pre14 * q_j / 1.0_dp |
| 875 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 876 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 877 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 878 |
< |
vpair = vpair + vterm |
| 879 |
< |
epot = epot + sw * vterm |
| 880 |
< |
|
| 881 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( & |
| 882 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 883 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 884 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 885 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( & |
| 886 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 887 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 888 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 889 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( & |
| 890 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 891 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 892 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 893 |
< |
|
| 894 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
| 895 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
| 896 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
| 897 |
< |
|
| 898 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
| 899 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
| 900 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
| 901 |
< |
|
| 902 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
| 903 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
| 904 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
| 873 |
> |
|
| 874 |
> |
pref = sw * pre14 * q_j / 3.0_dp |
| 875 |
> |
|
| 876 |
> |
if (corrMethod .eq. 1) then |
| 877 |
> |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 878 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 879 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 880 |
> |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 881 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 882 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 883 |
> |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
| 884 |
> |
epot = epot + ( vterm1 - vterm2 ) |
| 885 |
> |
|
| 886 |
> |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
| 887 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
| 888 |
> |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
| 889 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
| 890 |
> |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
| 891 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
| 892 |
> |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
| 893 |
> |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
| 894 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
| 895 |
> |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
| 896 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
| 897 |
> |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
| 898 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
| 899 |
> |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
| 900 |
> |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
| 901 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
| 902 |
> |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
| 903 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
| 904 |
> |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
| 905 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
| 906 |
> |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
| 907 |
> |
|
| 908 |
> |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
| 909 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
| 910 |
> |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
| 911 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
| 912 |
> |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
| 913 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
| 914 |
> |
|
| 915 |
> |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
| 916 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
| 917 |
> |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
| 918 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
| 919 |
> |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
| 920 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
| 921 |
> |
|
| 922 |
> |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
| 923 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
| 924 |
> |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
| 925 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
| 926 |
> |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
| 927 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
| 928 |
> |
|
| 929 |
> |
else |
| 930 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 931 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 932 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 933 |
> |
vpair = vpair + swi * vterm |
| 934 |
> |
epot = epot + vterm |
| 935 |
> |
|
| 936 |
> |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
| 937 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 938 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 939 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 940 |
> |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
| 941 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 942 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 943 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 944 |
> |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
| 945 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 946 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 947 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 948 |
> |
|
| 949 |
> |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
| 950 |
> |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
| 951 |
> |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
| 952 |
> |
|
| 953 |
> |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
| 954 |
> |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
| 955 |
> |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
| 956 |
> |
|
| 957 |
> |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
| 958 |
> |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
| 959 |
> |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
| 960 |
> |
endif |
| 961 |
|
endif |
| 962 |
|
endif |
| 963 |
< |
|
| 964 |
< |
|
| 963 |
> |
|
| 964 |
> |
|
| 965 |
|
if (do_pot) then |
| 966 |
|
#ifdef IS_MPI |
| 967 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
| 970 |
|
pot = pot + epot |
| 971 |
|
#endif |
| 972 |
|
endif |
| 973 |
< |
|
| 973 |
> |
|
| 974 |
|
#ifdef IS_MPI |
| 975 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 976 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 977 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 978 |
< |
|
| 978 |
> |
|
| 979 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 980 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 981 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 982 |
< |
|
| 982 |
> |
|
| 983 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 984 |
|
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 985 |
|
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1014 |
|
f(1,atom1) = f(1,atom1) + dudx |
| 1015 |
|
f(2,atom1) = f(2,atom1) + dudy |
| 1016 |
|
f(3,atom1) = f(3,atom1) + dudz |
| 1017 |
< |
|
| 1017 |
> |
|
| 1018 |
|
f(1,atom2) = f(1,atom2) - dudx |
| 1019 |
|
f(2,atom2) = f(2,atom2) - dudy |
| 1020 |
|
f(3,atom2) = f(3,atom2) - dudz |
| 1021 |
< |
|
| 1021 |
> |
|
| 1022 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 1023 |
|
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1024 |
|
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1050 |
|
endif |
| 1051 |
|
|
| 1052 |
|
#endif |
| 1053 |
< |
|
| 1053 |
> |
|
| 1054 |
|
#ifdef IS_MPI |
| 1055 |
|
id1 = AtomRowToGlobal(atom1) |
| 1056 |
|
id2 = AtomColToGlobal(atom2) |
| 1060 |
|
#endif |
| 1061 |
|
|
| 1062 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 1063 |
< |
|
| 1063 |
> |
|
| 1064 |
|
fpair(1) = fpair(1) + dudx |
| 1065 |
|
fpair(2) = fpair(2) + dudy |
| 1066 |
|
fpair(3) = fpair(3) + dudz |
| 1069 |
|
|
| 1070 |
|
return |
| 1071 |
|
end subroutine doElectrostaticPair |
| 1072 |
< |
|
| 1072 |
> |
|
| 1073 |
> |
!! calculates the switching functions and their derivatives for a given |
| 1074 |
> |
subroutine calc_switch(r, mu, scale, dscale) |
| 1075 |
> |
|
| 1076 |
> |
real (kind=dp), intent(in) :: r, mu |
| 1077 |
> |
real (kind=dp), intent(inout) :: scale, dscale |
| 1078 |
> |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
| 1079 |
> |
|
| 1080 |
> |
! distances must be in angstroms |
| 1081 |
> |
rl = 2.75d0 |
| 1082 |
> |
ru = 3.75d0 |
| 1083 |
> |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
| 1084 |
> |
minRatio = mulow / (mu*mu) |
| 1085 |
> |
scaleVal = 1.0d0 - minRatio |
| 1086 |
> |
|
| 1087 |
> |
if (r.lt.rl) then |
| 1088 |
> |
scale = minRatio |
| 1089 |
> |
dscale = 0.0d0 |
| 1090 |
> |
elseif (r.gt.ru) then |
| 1091 |
> |
scale = 1.0d0 |
| 1092 |
> |
dscale = 0.0d0 |
| 1093 |
> |
else |
| 1094 |
> |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
| 1095 |
> |
/ ((ru - rl)**3) |
| 1096 |
> |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
| 1097 |
> |
endif |
| 1098 |
> |
|
| 1099 |
> |
return |
| 1100 |
> |
end subroutine calc_switch |
| 1101 |
> |
|
| 1102 |
> |
subroutine destroyElectrostaticTypes() |
| 1103 |
> |
|
| 1104 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
| 1105 |
> |
|
| 1106 |
> |
end subroutine destroyElectrostaticTypes |
| 1107 |
> |
|
| 1108 |
|
end module electrostatic_module |
