| 54 |
|
|
| 55 |
|
PRIVATE |
| 56 |
|
|
| 57 |
+ |
!! these prefactors convert the multipole interactions into kcal / mol |
| 58 |
+ |
!! all were computed assuming distances are measured in angstroms |
| 59 |
+ |
!! Charge-Charge, assuming charges are measured in electrons |
| 60 |
|
real(kind=dp), parameter :: pre11 = 332.0637778_dp |
| 61 |
< |
real(kind=dp), parameter :: pre12 = 69.13291783_dp |
| 62 |
< |
real(kind=dp), parameter :: pre22 = 14.39289874_dp |
| 61 |
> |
!! Charge-Dipole, assuming charges are measured in electrons, and |
| 62 |
> |
!! dipoles are measured in debyes |
| 63 |
> |
real(kind=dp), parameter :: pre12 = 69.13373_dp |
| 64 |
> |
!! Dipole-Dipole, assuming dipoles are measured in debyes |
| 65 |
> |
real(kind=dp), parameter :: pre22 = 14.39325_dp |
| 66 |
> |
!! Charge-Quadrupole, assuming charges are measured in electrons, and |
| 67 |
> |
!! quadrupoles are measured in 10^-26 esu cm^2 |
| 68 |
> |
!! This unit is also known affectionately as an esu centi-barn. |
| 69 |
> |
real(kind=dp), parameter :: pre14 = 69.13373_dp |
| 70 |
|
|
| 71 |
|
public :: newElectrostaticType |
| 72 |
|
public :: setCharge |
| 76 |
|
public :: doElectrostaticPair |
| 77 |
|
public :: getCharge |
| 78 |
|
public :: getDipoleMoment |
| 79 |
+ |
public :: pre22 |
| 80 |
|
|
| 81 |
|
type :: Electrostatic |
| 82 |
|
integer :: c_ident |
| 320 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 321 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 322 |
|
|
| 323 |
< |
real (kind = dp), dimension(3) :: ul_i |
| 324 |
< |
real (kind = dp), dimension(3) :: ul_j |
| 323 |
> |
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
| 324 |
> |
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
| 325 |
> |
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
| 326 |
> |
real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j |
| 327 |
|
|
| 328 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
| 329 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
| 330 |
|
integer :: me1, me2, id1, id2 |
| 331 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
| 332 |
+ |
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
| 333 |
+ |
real (kind=dp) :: qxx_j, qyy_j, qzz_j |
| 334 |
+ |
real (kind=dp) :: cx_i, cy_i, cz_i |
| 335 |
+ |
real (kind=dp) :: cx_j, cy_j, cz_j |
| 336 |
+ |
real (kind=dp) :: cx2, cy2, cz2 |
| 337 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
| 338 |
< |
real (kind=dp) :: riji, ri2, ri3, ri4 |
| 338 |
> |
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
| 339 |
|
real (kind=dp) :: pref, vterm, epot, dudr |
| 340 |
+ |
real (kind=dp) :: xhat, yhat, zhat |
| 341 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 342 |
|
real (kind=dp) :: drdxj, drdyj, drdzj |
| 343 |
< |
real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz |
| 343 |
> |
real (kind=dp) :: scale, sc2, bigR |
| 344 |
|
|
| 326 |
– |
|
| 345 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 346 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
| 347 |
|
return |
| 359 |
|
|
| 360 |
|
riji = 1.0d0 / rij |
| 361 |
|
|
| 362 |
< |
!! these are also useful as the unit vector of \vec{r} |
| 363 |
< |
!! \hat{r} = \vec{r} / r = {(x_j-x_i) / r, (y_j-y_i)/r, (z_j-z_i)/r} |
| 362 |
> |
xhat = d(1) * riji |
| 363 |
> |
yhat = d(2) * riji |
| 364 |
> |
zhat = d(3) * riji |
| 365 |
|
|
| 366 |
< |
drdxj = d(1) * riji |
| 367 |
< |
drdyj = d(2) * riji |
| 368 |
< |
drdzj = d(3) * riji |
| 366 |
> |
drdxj = xhat |
| 367 |
> |
drdyj = yhat |
| 368 |
> |
drdzj = zhat |
| 369 |
|
|
| 370 |
|
!! logicals |
| 371 |
|
|
| 386 |
|
if (i_is_Dipole) then |
| 387 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
| 388 |
|
#ifdef IS_MPI |
| 389 |
< |
ul_i(1) = eFrame_Row(3,atom1) |
| 390 |
< |
ul_i(2) = eFrame_Row(6,atom1) |
| 391 |
< |
ul_i(3) = eFrame_Row(9,atom1) |
| 389 |
> |
uz_i(1) = eFrame_Row(3,atom1) |
| 390 |
> |
uz_i(2) = eFrame_Row(6,atom1) |
| 391 |
> |
uz_i(3) = eFrame_Row(9,atom1) |
| 392 |
|
#else |
| 393 |
< |
ul_i(1) = eFrame(3,atom1) |
| 394 |
< |
ul_i(2) = eFrame(6,atom1) |
| 395 |
< |
ul_i(3) = eFrame(9,atom1) |
| 393 |
> |
uz_i(1) = eFrame(3,atom1) |
| 394 |
> |
uz_i(2) = eFrame(6,atom1) |
| 395 |
> |
uz_i(3) = eFrame(9,atom1) |
| 396 |
|
#endif |
| 397 |
< |
ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj |
| 397 |
> |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 398 |
|
|
| 399 |
|
if (i_is_SplitDipole) then |
| 400 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
| 401 |
|
endif |
| 402 |
|
|
| 403 |
+ |
endif |
| 404 |
+ |
|
| 405 |
+ |
if (i_is_Quadrupole) then |
| 406 |
+ |
qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1) |
| 407 |
+ |
qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2) |
| 408 |
+ |
qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3) |
| 409 |
+ |
#ifdef IS_MPI |
| 410 |
+ |
ux_i(1) = eFrame_Row(1,atom1) |
| 411 |
+ |
ux_i(2) = eFrame_Row(4,atom1) |
| 412 |
+ |
ux_i(3) = eFrame_Row(7,atom1) |
| 413 |
+ |
uy_i(1) = eFrame_Row(2,atom1) |
| 414 |
+ |
uy_i(2) = eFrame_Row(5,atom1) |
| 415 |
+ |
uy_i(3) = eFrame_Row(8,atom1) |
| 416 |
+ |
uz_i(1) = eFrame_Row(3,atom1) |
| 417 |
+ |
uz_i(2) = eFrame_Row(6,atom1) |
| 418 |
+ |
uz_i(3) = eFrame_Row(9,atom1) |
| 419 |
+ |
#else |
| 420 |
+ |
ux_i(1) = eFrame(1,atom1) |
| 421 |
+ |
ux_i(2) = eFrame(4,atom1) |
| 422 |
+ |
ux_i(3) = eFrame(7,atom1) |
| 423 |
+ |
uy_i(1) = eFrame(2,atom1) |
| 424 |
+ |
uy_i(2) = eFrame(5,atom1) |
| 425 |
+ |
uy_i(3) = eFrame(8,atom1) |
| 426 |
+ |
uz_i(1) = eFrame(3,atom1) |
| 427 |
+ |
uz_i(2) = eFrame(6,atom1) |
| 428 |
+ |
uz_i(3) = eFrame(9,atom1) |
| 429 |
+ |
#endif |
| 430 |
+ |
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
| 431 |
+ |
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
| 432 |
+ |
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 433 |
|
endif |
| 434 |
|
|
| 435 |
+ |
|
| 436 |
|
if (j_is_Charge) then |
| 437 |
|
q_j = ElectrostaticMap(me2)%charge |
| 438 |
|
endif |
| 440 |
|
if (j_is_Dipole) then |
| 441 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
| 442 |
|
#ifdef IS_MPI |
| 443 |
< |
ul_j(1) = eFrame_Col(3,atom2) |
| 444 |
< |
ul_j(2) = eFrame_Col(6,atom2) |
| 445 |
< |
ul_j(3) = eFrame_Col(9,atom2) |
| 443 |
> |
uz_j(1) = eFrame_Col(3,atom2) |
| 444 |
> |
uz_j(2) = eFrame_Col(6,atom2) |
| 445 |
> |
uz_j(3) = eFrame_Col(9,atom2) |
| 446 |
|
#else |
| 447 |
< |
ul_j(1) = eFrame(3,atom2) |
| 448 |
< |
ul_j(2) = eFrame(6,atom2) |
| 449 |
< |
ul_j(3) = eFrame(9,atom2) |
| 447 |
> |
uz_j(1) = eFrame(3,atom2) |
| 448 |
> |
uz_j(2) = eFrame(6,atom2) |
| 449 |
> |
uz_j(3) = eFrame(9,atom2) |
| 450 |
|
#endif |
| 451 |
< |
ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj |
| 451 |
> |
ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj |
| 452 |
|
|
| 453 |
|
if (j_is_SplitDipole) then |
| 454 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 455 |
|
endif |
| 456 |
+ |
endif |
| 457 |
+ |
|
| 458 |
+ |
if (j_is_Quadrupole) then |
| 459 |
+ |
qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1) |
| 460 |
+ |
qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2) |
| 461 |
+ |
qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3) |
| 462 |
+ |
#ifdef IS_MPI |
| 463 |
+ |
ux_j(1) = eFrame_Col(1,atom2) |
| 464 |
+ |
ux_j(2) = eFrame_Col(4,atom2) |
| 465 |
+ |
ux_j(3) = eFrame_Col(7,atom2) |
| 466 |
+ |
uy_j(1) = eFrame_Col(2,atom2) |
| 467 |
+ |
uy_j(2) = eFrame_Col(5,atom2) |
| 468 |
+ |
uy_j(3) = eFrame_Col(8,atom2) |
| 469 |
+ |
uz_j(1) = eFrame_Col(3,atom2) |
| 470 |
+ |
uz_j(2) = eFrame_Col(6,atom2) |
| 471 |
+ |
uz_j(3) = eFrame_Col(9,atom2) |
| 472 |
+ |
#else |
| 473 |
+ |
ux_j(1) = eFrame(1,atom2) |
| 474 |
+ |
ux_j(2) = eFrame(4,atom2) |
| 475 |
+ |
ux_j(3) = eFrame(7,atom2) |
| 476 |
+ |
uy_j(1) = eFrame(2,atom2) |
| 477 |
+ |
uy_j(2) = eFrame(5,atom2) |
| 478 |
+ |
uy_j(3) = eFrame(8,atom2) |
| 479 |
+ |
uz_j(1) = eFrame(3,atom2) |
| 480 |
+ |
uz_j(2) = eFrame(6,atom2) |
| 481 |
+ |
uz_j(3) = eFrame(9,atom2) |
| 482 |
+ |
#endif |
| 483 |
+ |
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
| 484 |
+ |
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 485 |
+ |
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 486 |
|
endif |
| 487 |
|
|
| 488 |
|
epot = 0.0_dp |
| 490 |
|
dudy = 0.0_dp |
| 491 |
|
dudz = 0.0_dp |
| 492 |
|
|
| 493 |
< |
duduix = 0.0_dp |
| 494 |
< |
duduiy = 0.0_dp |
| 495 |
< |
duduiz = 0.0_dp |
| 493 |
> |
dudux_i = 0.0_dp |
| 494 |
> |
duduy_i = 0.0_dp |
| 495 |
> |
duduz_i = 0.0_dp |
| 496 |
|
|
| 497 |
< |
dudujx = 0.0_dp |
| 498 |
< |
dudujy = 0.0_dp |
| 499 |
< |
dudujz = 0.0_dp |
| 497 |
> |
dudux_j = 0.0_dp |
| 498 |
> |
duduy_j = 0.0_dp |
| 499 |
> |
duduz_j = 0.0_dp |
| 500 |
|
|
| 501 |
|
if (i_is_Charge) then |
| 502 |
|
|
| 516 |
|
|
| 517 |
|
if (j_is_Dipole) then |
| 518 |
|
|
| 519 |
< |
ri2 = riji * riji |
| 520 |
< |
ri3 = ri2 * riji |
| 519 |
> |
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 |
| 527 |
|
|
| 528 |
+ |
ri2 = ri * ri |
| 529 |
+ |
ri3 = ri2 * ri |
| 530 |
+ |
sc2 = scale * scale |
| 531 |
+ |
|
| 532 |
|
pref = pre12 * q_i * mu_j |
| 533 |
< |
vterm = pref * ct_j * riji * riji |
| 533 |
> |
vterm = - pref * ct_j * ri2 * scale |
| 534 |
|
vpair = vpair + vterm |
| 535 |
|
epot = epot + sw * vterm |
| 536 |
|
|
| 537 |
< |
dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0 * ct_j * drdxj) |
| 538 |
< |
dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0 * ct_j * drdyj) |
| 539 |
< |
dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0 * ct_j * drdzj) |
| 537 |
> |
!! this has a + sign in the () because the rij vector is |
| 538 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 539 |
> |
!! as the point dipole, which is atom j in this case. |
| 540 |
|
|
| 541 |
< |
dudujx = dudujx - pref * sw * ri2 * drdxj |
| 542 |
< |
dudujy = dudujy - pref * sw * ri2 * drdyj |
| 543 |
< |
dudujz = dudujz - pref * sw * ri2 * drdzj |
| 541 |
> |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 542 |
> |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 543 |
> |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 544 |
> |
|
| 545 |
> |
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 |
|
|
| 549 |
|
endif |
| 456 |
– |
endif |
| 457 |
– |
|
| 458 |
– |
if (i_is_Dipole) then |
| 459 |
– |
|
| 460 |
– |
if (j_is_Charge) then |
| 550 |
|
|
| 551 |
+ |
if (j_is_Quadrupole) then |
| 552 |
|
ri2 = riji * riji |
| 553 |
|
ri3 = ri2 * riji |
| 554 |
+ |
ri4 = ri2 * ri2 |
| 555 |
+ |
cx2 = cx_j * cx_j |
| 556 |
+ |
cy2 = cy_j * cy_j |
| 557 |
+ |
cz2 = cz_j * cz_j |
| 558 |
|
|
| 559 |
< |
pref = pre12 * q_j * mu_i |
| 560 |
< |
vterm = pref * ct_i * riji * riji |
| 559 |
> |
|
| 560 |
> |
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 |
| 566 |
|
|
| 567 |
< |
dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * drdxj) |
| 568 |
< |
dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * drdyj) |
| 569 |
< |
dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * drdzj) |
| 567 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 568 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 569 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 570 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 571 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 572 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 573 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 574 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 575 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 576 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 577 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 578 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 579 |
> |
|
| 580 |
> |
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 |
< |
duduix = duduix + pref * sw * ri2 * drdxj |
| 585 |
< |
duduiy = duduiy + pref * sw * ri2 * drdyj |
| 586 |
< |
duduiz = duduiz + pref * sw * ri2 * drdzj |
| 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) |
| 591 |
|
endif |
| 592 |
|
|
| 593 |
+ |
endif |
| 594 |
+ |
|
| 595 |
+ |
if (i_is_Dipole) then |
| 596 |
+ |
|
| 597 |
+ |
if (j_is_Charge) then |
| 598 |
+ |
|
| 599 |
+ |
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 |
| 607 |
+ |
|
| 608 |
+ |
ri2 = ri * ri |
| 609 |
+ |
ri3 = ri2 * ri |
| 610 |
+ |
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 |
| 616 |
+ |
|
| 617 |
+ |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 618 |
+ |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 619 |
+ |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 620 |
+ |
|
| 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 |
< |
ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3) |
| 629 |
< |
ri2 = riji * riji |
| 630 |
< |
ri3 = ri2 * riji |
| 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 |
| 636 |
> |
else |
| 637 |
> |
if (j_is_SplitDipole) then |
| 638 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 639 |
> |
ri = 1.0_dp / BigR |
| 640 |
> |
scale = rij * ri |
| 641 |
> |
else |
| 642 |
> |
ri = riji |
| 643 |
> |
scale = 1.0_dp |
| 644 |
> |
endif |
| 645 |
> |
endif |
| 646 |
> |
|
| 647 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 648 |
> |
|
| 649 |
> |
ri2 = ri * ri |
| 650 |
> |
ri3 = ri2 * ri |
| 651 |
|
ri4 = ri2 * ri2 |
| 652 |
+ |
sc2 = scale * scale |
| 653 |
|
|
| 654 |
|
pref = pre22 * mu_i * mu_j |
| 655 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j) |
| 655 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 656 |
|
vpair = vpair + vterm |
| 657 |
|
epot = epot + sw * vterm |
| 658 |
|
|
| 659 |
< |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
| 659 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 660 |
|
|
| 661 |
< |
dudx = dudx + pref*sw*3.0d0*ri4*(a1*drdxj-ct_i*ul_j(1)-ct_j*ul_i(1)) |
| 662 |
< |
dudy = dudy + pref*sw*3.0d0*ri4*(a1*drdyj-ct_i*ul_j(2)-ct_j*ul_i(2)) |
| 663 |
< |
dudz = dudz + pref*sw*3.0d0*ri4*(a1*drdzj-ct_i*ul_j(3)-ct_j*ul_i(3)) |
| 661 |
> |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 662 |
> |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 663 |
> |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 664 |
|
|
| 665 |
< |
duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*drdxj) |
| 666 |
< |
duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*drdyj) |
| 667 |
< |
duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*drdzj) |
| 665 |
> |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 666 |
> |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 667 |
> |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 668 |
|
|
| 669 |
< |
dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*drdxj) |
| 670 |
< |
dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*drdyj) |
| 671 |
< |
dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*drdzj) |
| 669 |
> |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 670 |
> |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 671 |
> |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 672 |
|
endif |
| 673 |
|
|
| 674 |
|
endif |
| 675 |
+ |
|
| 676 |
+ |
if (i_is_Quadrupole) then |
| 677 |
+ |
if (j_is_Charge) then |
| 678 |
+ |
|
| 679 |
+ |
ri2 = riji * riji |
| 680 |
+ |
ri3 = ri2 * riji |
| 681 |
+ |
ri4 = ri2 * ri2 |
| 682 |
+ |
cx2 = cx_i * cx_i |
| 683 |
+ |
cy2 = cy_i * cy_i |
| 684 |
+ |
cz2 = cz_i * cz_i |
| 685 |
+ |
|
| 686 |
+ |
pref = pre14 * q_j / 1.0_dp |
| 687 |
+ |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 688 |
+ |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 689 |
+ |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 690 |
+ |
vpair = vpair + vterm |
| 691 |
+ |
epot = epot + sw * vterm |
| 692 |
+ |
|
| 693 |
+ |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 694 |
+ |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 695 |
+ |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 696 |
+ |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 697 |
+ |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 698 |
+ |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 699 |
+ |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 700 |
+ |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 701 |
+ |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 702 |
+ |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 703 |
+ |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 704 |
+ |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 705 |
+ |
|
| 706 |
+ |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
| 707 |
+ |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
| 708 |
+ |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
| 709 |
+ |
|
| 710 |
+ |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
| 711 |
+ |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
| 712 |
+ |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
| 713 |
+ |
|
| 714 |
+ |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
| 715 |
+ |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
| 716 |
+ |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
| 717 |
+ |
endif |
| 718 |
+ |
endif |
| 719 |
+ |
|
| 720 |
|
|
| 721 |
|
if (do_pot) then |
| 722 |
|
#ifdef IS_MPI |
| 737 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 738 |
|
|
| 739 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 740 |
< |
t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy |
| 741 |
< |
t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz |
| 742 |
< |
t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix |
| 740 |
> |
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 741 |
> |
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 742 |
> |
t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 743 |
|
endif |
| 744 |
+ |
if (i_is_Quadrupole) then |
| 745 |
+ |
t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
| 746 |
+ |
t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
| 747 |
+ |
t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
| 748 |
|
|
| 749 |
+ |
t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
| 750 |
+ |
t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
| 751 |
+ |
t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
| 752 |
+ |
endif |
| 753 |
+ |
|
| 754 |
|
if (j_is_Dipole .or. j_is_Quadrupole) then |
| 755 |
< |
t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy |
| 756 |
< |
t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz |
| 757 |
< |
t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx |
| 755 |
> |
t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 756 |
> |
t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 757 |
> |
t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 758 |
|
endif |
| 759 |
+ |
if (j_is_Quadrupole) then |
| 760 |
+ |
t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
| 761 |
+ |
t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
| 762 |
+ |
t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
| 763 |
|
|
| 764 |
+ |
t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
| 765 |
+ |
t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
| 766 |
+ |
t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
| 767 |
+ |
endif |
| 768 |
+ |
|
| 769 |
|
#else |
| 770 |
|
f(1,atom1) = f(1,atom1) + dudx |
| 771 |
|
f(2,atom1) = f(2,atom1) + dudy |
| 776 |
|
f(3,atom2) = f(3,atom2) - dudz |
| 777 |
|
|
| 778 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 779 |
< |
t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy |
| 780 |
< |
t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz |
| 781 |
< |
t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix |
| 779 |
> |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 780 |
> |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 781 |
> |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 782 |
|
endif |
| 783 |
< |
|
| 783 |
> |
if (i_is_Quadrupole) then |
| 784 |
> |
t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
| 785 |
> |
t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
| 786 |
> |
t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
| 787 |
> |
|
| 788 |
> |
t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
| 789 |
> |
t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
| 790 |
> |
t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
| 791 |
> |
endif |
| 792 |
> |
|
| 793 |
|
if (j_is_Dipole .or. j_is_Quadrupole) then |
| 794 |
< |
t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy |
| 795 |
< |
t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz |
| 796 |
< |
t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx |
| 794 |
> |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 795 |
> |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 796 |
> |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 797 |
|
endif |
| 798 |
+ |
if (j_is_Quadrupole) then |
| 799 |
+ |
t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
| 800 |
+ |
t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
| 801 |
+ |
t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
| 802 |
+ |
|
| 803 |
+ |
t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
| 804 |
+ |
t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
| 805 |
+ |
t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
| 806 |
+ |
endif |
| 807 |
+ |
|
| 808 |
|
#endif |
| 809 |
|
|
| 810 |
|
#ifdef IS_MPI |
| 827 |
|
end subroutine doElectrostaticPair |
| 828 |
|
|
| 829 |
|
end module electrostatic_module |
| 580 |
– |
|
