| 40 |
|
!! |
| 41 |
|
|
| 42 |
|
module electrostatic_module |
| 43 |
< |
|
| 43 |
> |
|
| 44 |
|
use force_globals |
| 45 |
|
use definitions |
| 46 |
|
use atype_module |
| 76 |
|
public :: doElectrostaticPair |
| 77 |
|
public :: getCharge |
| 78 |
|
public :: getDipoleMoment |
| 79 |
+ |
public :: pre22 |
| 80 |
+ |
public :: destroyElectrostaticTypes |
| 81 |
|
|
| 82 |
|
type :: Electrostatic |
| 83 |
|
integer :: c_ident |
| 97 |
|
|
| 98 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
| 99 |
|
is_SplitDipole, is_Quadrupole, status) |
| 100 |
< |
|
| 100 |
> |
|
| 101 |
|
integer, intent(in) :: c_ident |
| 102 |
|
logical, intent(in) :: is_Charge |
| 103 |
|
logical, intent(in) :: is_Dipole |
| 108 |
|
|
| 109 |
|
status = 0 |
| 110 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 111 |
< |
|
| 111 |
> |
|
| 112 |
|
!! Be simple-minded and assume that we need an ElectrostaticMap that |
| 113 |
|
!! is the same size as the total number of atom types |
| 114 |
|
|
| 115 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 116 |
< |
|
| 116 |
> |
|
| 117 |
|
nAtypes = getSize(atypes) |
| 118 |
< |
|
| 118 |
> |
|
| 119 |
|
if (nAtypes == 0) then |
| 120 |
|
status = -1 |
| 121 |
|
return |
| 122 |
|
end if |
| 123 |
< |
|
| 123 |
> |
|
| 124 |
|
if (.not. allocated(ElectrostaticMap)) then |
| 125 |
|
allocate(ElectrostaticMap(nAtypes)) |
| 126 |
|
endif |
| 127 |
< |
|
| 127 |
> |
|
| 128 |
|
end if |
| 129 |
|
|
| 130 |
|
if (myATID .gt. size(ElectrostaticMap)) then |
| 131 |
|
status = -1 |
| 132 |
|
return |
| 133 |
|
endif |
| 134 |
< |
|
| 134 |
> |
|
| 135 |
|
! set the values for ElectrostaticMap for this atom type: |
| 136 |
|
|
| 137 |
|
ElectrostaticMap(myATID)%c_ident = c_ident |
| 139 |
|
ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
| 140 |
|
ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
| 141 |
|
ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
| 142 |
< |
|
| 142 |
> |
|
| 143 |
|
end subroutine newElectrostaticType |
| 144 |
|
|
| 145 |
|
subroutine setCharge(c_ident, charge, status) |
| 167 |
|
call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
| 168 |
|
status = -1 |
| 169 |
|
return |
| 170 |
< |
endif |
| 170 |
> |
endif |
| 171 |
|
|
| 172 |
|
ElectrostaticMap(myATID)%charge = charge |
| 173 |
|
end subroutine setCharge |
| 258 |
|
status = -1 |
| 259 |
|
return |
| 260 |
|
endif |
| 261 |
< |
|
| 261 |
> |
|
| 262 |
|
do i = 1, 3 |
| 263 |
< |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
| 264 |
< |
quadrupole_moments(i) |
| 265 |
< |
enddo |
| 263 |
> |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
| 264 |
> |
quadrupole_moments(i) |
| 265 |
> |
enddo |
| 266 |
|
|
| 267 |
|
end subroutine setQuadrupoleMoments |
| 268 |
|
|
| 269 |
< |
|
| 269 |
> |
|
| 270 |
|
function getCharge(atid) result (c) |
| 271 |
|
integer, intent(in) :: atid |
| 272 |
|
integer :: localError |
| 273 |
|
real(kind=dp) :: c |
| 274 |
< |
|
| 274 |
> |
|
| 275 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 276 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
| 277 |
|
return |
| 278 |
|
end if |
| 279 |
< |
|
| 279 |
> |
|
| 280 |
|
if (.not.ElectrostaticMap(atid)%is_Charge) then |
| 281 |
|
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
| 282 |
|
return |
| 283 |
|
endif |
| 284 |
< |
|
| 284 |
> |
|
| 285 |
|
c = ElectrostaticMap(atid)%charge |
| 286 |
|
end function getCharge |
| 287 |
|
|
| 289 |
|
integer, intent(in) :: atid |
| 290 |
|
integer :: localError |
| 291 |
|
real(kind=dp) :: dm |
| 292 |
< |
|
| 292 |
> |
|
| 293 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 294 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
| 295 |
|
return |
| 296 |
|
end if |
| 297 |
< |
|
| 297 |
> |
|
| 298 |
|
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
| 299 |
|
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
| 300 |
|
return |
| 301 |
|
endif |
| 302 |
< |
|
| 302 |
> |
|
| 303 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
| 304 |
|
end function getDipoleMoment |
| 305 |
|
|
| 306 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 307 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 308 |
< |
|
| 308 |
> |
|
| 309 |
|
logical, intent(in) :: do_pot |
| 310 |
< |
|
| 310 |
> |
|
| 311 |
|
integer, intent(in) :: atom1, atom2 |
| 312 |
|
integer :: localError |
| 313 |
|
|
| 320 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 321 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 322 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 321 |
– |
|
| 322 |
– |
real (kind = dp), dimension(3) :: ul_i |
| 323 |
– |
real (kind = dp), dimension(3) :: ul_j |
| 323 |
|
|
| 324 |
+ |
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
| 325 |
+ |
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
| 326 |
+ |
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
| 327 |
+ |
real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j |
| 328 |
+ |
|
| 329 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
| 330 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
| 331 |
|
integer :: me1, me2, id1, id2 |
| 332 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
| 333 |
+ |
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
| 334 |
+ |
real (kind=dp) :: qxx_j, qyy_j, qzz_j |
| 335 |
+ |
real (kind=dp) :: cx_i, cy_i, cz_i |
| 336 |
+ |
real (kind=dp) :: cx_j, cy_j, cz_j |
| 337 |
+ |
real (kind=dp) :: cx2, cy2, cz2 |
| 338 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
| 339 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
| 340 |
|
real (kind=dp) :: pref, vterm, epot, dudr |
| 341 |
|
real (kind=dp) :: xhat, yhat, zhat |
| 342 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 334 |
– |
real (kind=dp) :: drdxj, drdyj, drdzj |
| 335 |
– |
real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz |
| 343 |
|
real (kind=dp) :: scale, sc2, bigR |
| 344 |
|
|
| 345 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 363 |
|
yhat = d(2) * riji |
| 364 |
|
zhat = d(3) * riji |
| 365 |
|
|
| 359 |
– |
drdxj = xhat |
| 360 |
– |
drdyj = yhat |
| 361 |
– |
drdzj = zhat |
| 362 |
– |
|
| 366 |
|
!! logicals |
| 367 |
|
|
| 368 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
| 378 |
|
if (i_is_Charge) then |
| 379 |
|
q_i = ElectrostaticMap(me1)%charge |
| 380 |
|
endif |
| 381 |
< |
|
| 381 |
> |
|
| 382 |
|
if (i_is_Dipole) then |
| 383 |
|
mu_i = ElectrostaticMap(me1)%dipole_moment |
| 384 |
|
#ifdef IS_MPI |
| 385 |
< |
ul_i(1) = eFrame_Row(3,atom1) |
| 386 |
< |
ul_i(2) = eFrame_Row(6,atom1) |
| 387 |
< |
ul_i(3) = eFrame_Row(9,atom1) |
| 385 |
> |
uz_i(1) = eFrame_Row(3,atom1) |
| 386 |
> |
uz_i(2) = eFrame_Row(6,atom1) |
| 387 |
> |
uz_i(3) = eFrame_Row(9,atom1) |
| 388 |
|
#else |
| 389 |
< |
ul_i(1) = eFrame(3,atom1) |
| 390 |
< |
ul_i(2) = eFrame(6,atom1) |
| 391 |
< |
ul_i(3) = eFrame(9,atom1) |
| 389 |
> |
uz_i(1) = eFrame(3,atom1) |
| 390 |
> |
uz_i(2) = eFrame(6,atom1) |
| 391 |
> |
uz_i(3) = eFrame(9,atom1) |
| 392 |
|
#endif |
| 393 |
< |
ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj |
| 393 |
> |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 394 |
|
|
| 395 |
|
if (i_is_SplitDipole) then |
| 396 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
| 397 |
|
endif |
| 398 |
< |
|
| 398 |
> |
|
| 399 |
> |
endif |
| 400 |
> |
|
| 401 |
> |
if (i_is_Quadrupole) then |
| 402 |
> |
qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1) |
| 403 |
> |
qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2) |
| 404 |
> |
qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3) |
| 405 |
> |
#ifdef IS_MPI |
| 406 |
> |
ux_i(1) = eFrame_Row(1,atom1) |
| 407 |
> |
ux_i(2) = eFrame_Row(4,atom1) |
| 408 |
> |
ux_i(3) = eFrame_Row(7,atom1) |
| 409 |
> |
uy_i(1) = eFrame_Row(2,atom1) |
| 410 |
> |
uy_i(2) = eFrame_Row(5,atom1) |
| 411 |
> |
uy_i(3) = eFrame_Row(8,atom1) |
| 412 |
> |
uz_i(1) = eFrame_Row(3,atom1) |
| 413 |
> |
uz_i(2) = eFrame_Row(6,atom1) |
| 414 |
> |
uz_i(3) = eFrame_Row(9,atom1) |
| 415 |
> |
#else |
| 416 |
> |
ux_i(1) = eFrame(1,atom1) |
| 417 |
> |
ux_i(2) = eFrame(4,atom1) |
| 418 |
> |
ux_i(3) = eFrame(7,atom1) |
| 419 |
> |
uy_i(1) = eFrame(2,atom1) |
| 420 |
> |
uy_i(2) = eFrame(5,atom1) |
| 421 |
> |
uy_i(3) = eFrame(8,atom1) |
| 422 |
> |
uz_i(1) = eFrame(3,atom1) |
| 423 |
> |
uz_i(2) = eFrame(6,atom1) |
| 424 |
> |
uz_i(3) = eFrame(9,atom1) |
| 425 |
> |
#endif |
| 426 |
> |
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
| 427 |
> |
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
| 428 |
> |
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 429 |
|
endif |
| 430 |
|
|
| 431 |
+ |
|
| 432 |
|
if (j_is_Charge) then |
| 433 |
|
q_j = ElectrostaticMap(me2)%charge |
| 434 |
|
endif |
| 435 |
< |
|
| 435 |
> |
|
| 436 |
|
if (j_is_Dipole) then |
| 437 |
|
mu_j = ElectrostaticMap(me2)%dipole_moment |
| 438 |
|
#ifdef IS_MPI |
| 439 |
< |
ul_j(1) = eFrame_Col(3,atom2) |
| 440 |
< |
ul_j(2) = eFrame_Col(6,atom2) |
| 441 |
< |
ul_j(3) = eFrame_Col(9,atom2) |
| 439 |
> |
uz_j(1) = eFrame_Col(3,atom2) |
| 440 |
> |
uz_j(2) = eFrame_Col(6,atom2) |
| 441 |
> |
uz_j(3) = eFrame_Col(9,atom2) |
| 442 |
|
#else |
| 443 |
< |
ul_j(1) = eFrame(3,atom2) |
| 444 |
< |
ul_j(2) = eFrame(6,atom2) |
| 445 |
< |
ul_j(3) = eFrame(9,atom2) |
| 443 |
> |
uz_j(1) = eFrame(3,atom2) |
| 444 |
> |
uz_j(2) = eFrame(6,atom2) |
| 445 |
> |
uz_j(3) = eFrame(9,atom2) |
| 446 |
|
#endif |
| 447 |
< |
ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj |
| 447 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 448 |
|
|
| 449 |
|
if (j_is_SplitDipole) then |
| 450 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 451 |
|
endif |
| 452 |
|
endif |
| 453 |
|
|
| 454 |
+ |
if (j_is_Quadrupole) then |
| 455 |
+ |
qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1) |
| 456 |
+ |
qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2) |
| 457 |
+ |
qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3) |
| 458 |
+ |
#ifdef IS_MPI |
| 459 |
+ |
ux_j(1) = eFrame_Col(1,atom2) |
| 460 |
+ |
ux_j(2) = eFrame_Col(4,atom2) |
| 461 |
+ |
ux_j(3) = eFrame_Col(7,atom2) |
| 462 |
+ |
uy_j(1) = eFrame_Col(2,atom2) |
| 463 |
+ |
uy_j(2) = eFrame_Col(5,atom2) |
| 464 |
+ |
uy_j(3) = eFrame_Col(8,atom2) |
| 465 |
+ |
uz_j(1) = eFrame_Col(3,atom2) |
| 466 |
+ |
uz_j(2) = eFrame_Col(6,atom2) |
| 467 |
+ |
uz_j(3) = eFrame_Col(9,atom2) |
| 468 |
+ |
#else |
| 469 |
+ |
ux_j(1) = eFrame(1,atom2) |
| 470 |
+ |
ux_j(2) = eFrame(4,atom2) |
| 471 |
+ |
ux_j(3) = eFrame(7,atom2) |
| 472 |
+ |
uy_j(1) = eFrame(2,atom2) |
| 473 |
+ |
uy_j(2) = eFrame(5,atom2) |
| 474 |
+ |
uy_j(3) = eFrame(8,atom2) |
| 475 |
+ |
uz_j(1) = eFrame(3,atom2) |
| 476 |
+ |
uz_j(2) = eFrame(6,atom2) |
| 477 |
+ |
uz_j(3) = eFrame(9,atom2) |
| 478 |
+ |
#endif |
| 479 |
+ |
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
| 480 |
+ |
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 481 |
+ |
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 482 |
+ |
endif |
| 483 |
+ |
|
| 484 |
|
epot = 0.0_dp |
| 485 |
|
dudx = 0.0_dp |
| 486 |
|
dudy = 0.0_dp |
| 487 |
|
dudz = 0.0_dp |
| 488 |
|
|
| 489 |
< |
duduix = 0.0_dp |
| 490 |
< |
duduiy = 0.0_dp |
| 491 |
< |
duduiz = 0.0_dp |
| 489 |
> |
dudux_i = 0.0_dp |
| 490 |
> |
duduy_i = 0.0_dp |
| 491 |
> |
duduz_i = 0.0_dp |
| 492 |
|
|
| 493 |
< |
dudujx = 0.0_dp |
| 494 |
< |
dudujy = 0.0_dp |
| 495 |
< |
dudujz = 0.0_dp |
| 493 |
> |
dudux_j = 0.0_dp |
| 494 |
> |
duduy_j = 0.0_dp |
| 495 |
> |
duduz_j = 0.0_dp |
| 496 |
|
|
| 497 |
|
if (i_is_Charge) then |
| 498 |
|
|
| 499 |
|
if (j_is_Charge) then |
| 500 |
< |
|
| 500 |
> |
|
| 501 |
|
vterm = pre11 * q_i * q_j * riji |
| 502 |
|
vpair = vpair + vterm |
| 503 |
|
epot = epot + sw*vterm |
| 504 |
|
|
| 505 |
|
dudr = - sw * vterm * riji |
| 506 |
|
|
| 507 |
< |
dudx = dudx + dudr * drdxj |
| 508 |
< |
dudy = dudy + dudr * drdyj |
| 509 |
< |
dudz = dudz + dudr * drdzj |
| 510 |
< |
|
| 507 |
> |
dudx = dudx + dudr * xhat |
| 508 |
> |
dudy = dudy + dudr * yhat |
| 509 |
> |
dudz = dudz + dudr * zhat |
| 510 |
> |
|
| 511 |
|
endif |
| 512 |
|
|
| 513 |
|
if (j_is_Dipole) then |
| 524 |
|
ri2 = ri * ri |
| 525 |
|
ri3 = ri2 * ri |
| 526 |
|
sc2 = scale * scale |
| 527 |
< |
|
| 527 |
> |
|
| 528 |
|
pref = pre12 * q_i * mu_j |
| 529 |
< |
vterm = pref * ct_j * ri2 * scale |
| 529 |
> |
vterm = - pref * ct_j * ri2 * scale |
| 530 |
|
vpair = vpair + vterm |
| 531 |
|
epot = epot + sw * vterm |
| 532 |
|
|
| 534 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
| 535 |
|
!! as the point dipole, which is atom j in this case. |
| 536 |
|
|
| 537 |
< |
dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2) |
| 538 |
< |
dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2) |
| 539 |
< |
dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2) |
| 537 |
> |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 538 |
> |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 539 |
> |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 540 |
|
|
| 541 |
< |
dudujx = dudujx - pref * sw * ri2 * xhat * scale |
| 542 |
< |
dudujy = dudujy - pref * sw * ri2 * yhat * scale |
| 543 |
< |
dudujz = dudujz - pref * sw * ri2 * zhat * scale |
| 544 |
< |
|
| 541 |
> |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
| 542 |
> |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
| 543 |
> |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
| 544 |
> |
|
| 545 |
|
endif |
| 546 |
|
|
| 547 |
< |
endif |
| 548 |
< |
|
| 547 |
> |
if (j_is_Quadrupole) then |
| 548 |
> |
ri2 = riji * riji |
| 549 |
> |
ri3 = ri2 * riji |
| 550 |
> |
ri4 = ri2 * ri2 |
| 551 |
> |
cx2 = cx_j * cx_j |
| 552 |
> |
cy2 = cy_j * cy_j |
| 553 |
> |
cz2 = cz_j * cz_j |
| 554 |
> |
|
| 555 |
> |
|
| 556 |
> |
pref = pre14 * q_i / 3.0_dp |
| 557 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 558 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 559 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 560 |
> |
vpair = vpair + vterm |
| 561 |
> |
epot = epot + sw * vterm |
| 562 |
> |
|
| 563 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 564 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 565 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 566 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 567 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 568 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 569 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 570 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 571 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 572 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 573 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 574 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 575 |
> |
|
| 576 |
> |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
| 577 |
> |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
| 578 |
> |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
| 579 |
> |
|
| 580 |
> |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
| 581 |
> |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
| 582 |
> |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
| 583 |
> |
|
| 584 |
> |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
| 585 |
> |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
| 586 |
> |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
| 587 |
> |
endif |
| 588 |
> |
|
| 589 |
> |
endif |
| 590 |
> |
|
| 591 |
|
if (i_is_Dipole) then |
| 592 |
< |
|
| 592 |
> |
|
| 593 |
|
if (j_is_Charge) then |
| 594 |
|
|
| 595 |
|
if (i_is_SplitDipole) then |
| 604 |
|
ri2 = ri * ri |
| 605 |
|
ri3 = ri2 * ri |
| 606 |
|
sc2 = scale * scale |
| 607 |
< |
|
| 607 |
> |
|
| 608 |
|
pref = pre12 * q_j * mu_i |
| 609 |
|
vterm = pref * ct_i * ri2 * scale |
| 610 |
|
vpair = vpair + vterm |
| 611 |
|
epot = epot + sw * vterm |
| 612 |
|
|
| 613 |
< |
dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 614 |
< |
dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 615 |
< |
dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 613 |
> |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 614 |
> |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 615 |
> |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 616 |
|
|
| 617 |
< |
duduix = duduix + pref * sw * ri2 * xhat * scale |
| 618 |
< |
duduiy = duduiy + pref * sw * ri2 * yhat * scale |
| 619 |
< |
duduiz = duduiz + pref * sw * ri2 * zhat * scale |
| 617 |
> |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
| 618 |
> |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
| 619 |
> |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
| 620 |
|
endif |
| 621 |
|
|
| 622 |
|
if (j_is_Dipole) then |
| 640 |
|
endif |
| 641 |
|
endif |
| 642 |
|
|
| 643 |
< |
ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3) |
| 643 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 644 |
|
|
| 645 |
|
ri2 = ri * ri |
| 646 |
|
ri3 = ri2 * ri |
| 651 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 652 |
|
vpair = vpair + vterm |
| 653 |
|
epot = epot + sw * vterm |
| 654 |
< |
|
| 654 |
> |
|
| 655 |
|
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 656 |
|
|
| 657 |
< |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1)) |
| 658 |
< |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2)) |
| 659 |
< |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3)) |
| 657 |
> |
dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 658 |
> |
dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 659 |
> |
dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 660 |
|
|
| 661 |
< |
duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 662 |
< |
duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 663 |
< |
duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 661 |
> |
duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 662 |
> |
duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 663 |
> |
duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 664 |
|
|
| 665 |
< |
dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 666 |
< |
dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 667 |
< |
dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 665 |
> |
duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 666 |
> |
duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 667 |
> |
duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 668 |
|
endif |
| 669 |
|
|
| 670 |
|
endif |
| 671 |
< |
|
| 671 |
> |
|
| 672 |
> |
if (i_is_Quadrupole) then |
| 673 |
> |
if (j_is_Charge) then |
| 674 |
> |
|
| 675 |
> |
ri2 = riji * riji |
| 676 |
> |
ri3 = ri2 * riji |
| 677 |
> |
ri4 = ri2 * ri2 |
| 678 |
> |
cx2 = cx_i * cx_i |
| 679 |
> |
cy2 = cy_i * cy_i |
| 680 |
> |
cz2 = cz_i * cz_i |
| 681 |
> |
|
| 682 |
> |
pref = pre14 * q_j / 3.0_dp |
| 683 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 684 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 685 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 686 |
> |
vpair = vpair + vterm |
| 687 |
> |
epot = epot + sw * vterm |
| 688 |
> |
|
| 689 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 690 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 691 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 692 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 693 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 694 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 695 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 696 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 697 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 698 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 699 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 700 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 701 |
> |
|
| 702 |
> |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
| 703 |
> |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
| 704 |
> |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
| 705 |
> |
|
| 706 |
> |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
| 707 |
> |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
| 708 |
> |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
| 709 |
> |
|
| 710 |
> |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
| 711 |
> |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
| 712 |
> |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
| 713 |
> |
endif |
| 714 |
> |
endif |
| 715 |
> |
|
| 716 |
> |
|
| 717 |
|
if (do_pot) then |
| 718 |
|
#ifdef IS_MPI |
| 719 |
|
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
| 722 |
|
pot = pot + epot |
| 723 |
|
#endif |
| 724 |
|
endif |
| 725 |
< |
|
| 725 |
> |
|
| 726 |
|
#ifdef IS_MPI |
| 727 |
|
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 728 |
|
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 729 |
|
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 730 |
< |
|
| 730 |
> |
|
| 731 |
|
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 732 |
|
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 733 |
|
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 734 |
< |
|
| 734 |
> |
|
| 735 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 736 |
< |
t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy |
| 737 |
< |
t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz |
| 738 |
< |
t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix |
| 736 |
> |
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 737 |
> |
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 738 |
> |
t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 739 |
|
endif |
| 740 |
+ |
if (i_is_Quadrupole) then |
| 741 |
+ |
t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
| 742 |
+ |
t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
| 743 |
+ |
t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
| 744 |
|
|
| 745 |
+ |
t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
| 746 |
+ |
t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
| 747 |
+ |
t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
| 748 |
+ |
endif |
| 749 |
+ |
|
| 750 |
|
if (j_is_Dipole .or. j_is_Quadrupole) then |
| 751 |
< |
t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy |
| 752 |
< |
t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz |
| 753 |
< |
t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx |
| 751 |
> |
t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 752 |
> |
t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 753 |
> |
t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 754 |
|
endif |
| 755 |
+ |
if (j_is_Quadrupole) then |
| 756 |
+ |
t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
| 757 |
+ |
t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
| 758 |
+ |
t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
| 759 |
|
|
| 760 |
+ |
t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
| 761 |
+ |
t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
| 762 |
+ |
t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
| 763 |
+ |
endif |
| 764 |
+ |
|
| 765 |
|
#else |
| 766 |
|
f(1,atom1) = f(1,atom1) + dudx |
| 767 |
|
f(2,atom1) = f(2,atom1) + dudy |
| 768 |
|
f(3,atom1) = f(3,atom1) + dudz |
| 769 |
< |
|
| 769 |
> |
|
| 770 |
|
f(1,atom2) = f(1,atom2) - dudx |
| 771 |
|
f(2,atom2) = f(2,atom2) - dudy |
| 772 |
|
f(3,atom2) = f(3,atom2) - dudz |
| 773 |
< |
|
| 773 |
> |
|
| 774 |
|
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 775 |
< |
t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy |
| 776 |
< |
t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz |
| 777 |
< |
t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix |
| 775 |
> |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 776 |
> |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 777 |
> |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 778 |
|
endif |
| 779 |
< |
|
| 779 |
> |
if (i_is_Quadrupole) then |
| 780 |
> |
t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
| 781 |
> |
t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
| 782 |
> |
t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
| 783 |
> |
|
| 784 |
> |
t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
| 785 |
> |
t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
| 786 |
> |
t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
| 787 |
> |
endif |
| 788 |
> |
|
| 789 |
|
if (j_is_Dipole .or. j_is_Quadrupole) then |
| 790 |
< |
t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy |
| 791 |
< |
t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz |
| 792 |
< |
t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx |
| 790 |
> |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 791 |
> |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 792 |
> |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 793 |
|
endif |
| 794 |
+ |
if (j_is_Quadrupole) then |
| 795 |
+ |
t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
| 796 |
+ |
t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
| 797 |
+ |
t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
| 798 |
+ |
|
| 799 |
+ |
t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
| 800 |
+ |
t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
| 801 |
+ |
t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
| 802 |
+ |
endif |
| 803 |
+ |
|
| 804 |
|
#endif |
| 805 |
< |
|
| 805 |
> |
|
| 806 |
|
#ifdef IS_MPI |
| 807 |
|
id1 = AtomRowToGlobal(atom1) |
| 808 |
|
id2 = AtomColToGlobal(atom2) |
| 812 |
|
#endif |
| 813 |
|
|
| 814 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 815 |
< |
|
| 815 |
> |
|
| 816 |
|
fpair(1) = fpair(1) + dudx |
| 817 |
|
fpair(2) = fpair(2) + dudy |
| 818 |
|
fpair(3) = fpair(3) + dudz |
| 821 |
|
|
| 822 |
|
return |
| 823 |
|
end subroutine doElectrostaticPair |
| 824 |
< |
|
| 824 |
> |
|
| 825 |
> |
|
| 826 |
> |
subroutine destroyElectrostaticTypes() |
| 827 |
> |
|
| 828 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
| 829 |
> |
|
| 830 |
> |
end subroutine destroyElectrostaticTypes |
| 831 |
> |
|
| 832 |
|
end module electrostatic_module |
