| 54 |
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|
| 55 |
|
PRIVATE |
| 56 |
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|
| 57 |
+ |
#define __FORTRAN90 |
| 58 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
| 59 |
+ |
|
| 60 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
| 61 |
|
!! all were computed assuming distances are measured in angstroms |
| 62 |
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!! Charge-Charge, assuming charges are measured in electrons |
| 71 |
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!! This unit is also known affectionately as an esu centi-barn. |
| 72 |
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real(kind=dp), parameter :: pre14 = 69.13373_dp |
| 73 |
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|
| 74 |
+ |
!! variables to handle different summation methods for long-range electrostatics: |
| 75 |
+ |
integer, save :: summationMethod = NONE |
| 76 |
+ |
logical, save :: summationMethodChecked = .false. |
| 77 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
| 78 |
+ |
logical, save :: haveDefaultCutoff = .false. |
| 79 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
| 80 |
+ |
logical, save :: haveDampingAlpha = .false. |
| 81 |
+ |
real(kind=DP), save :: dielectric = 0.0_DP |
| 82 |
+ |
logical, save :: haveDielectric = .false. |
| 83 |
+ |
real(kind=DP), save :: constERFC = 0.0_DP |
| 84 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
| 85 |
+ |
logical, save :: haveDWAconstants = .false. |
| 86 |
+ |
real(kind=dp), save :: rcuti = 0.0_dp |
| 87 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_dp |
| 88 |
+ |
real(kind=dp), save :: rcuti3 = 0.0_dp |
| 89 |
+ |
real(kind=dp), save :: rcuti4 = 0.0_dp |
| 90 |
+ |
|
| 91 |
+ |
|
| 92 |
+ |
public :: setElectrostaticSummationMethod |
| 93 |
+ |
public :: setElectrostaticCutoffRadius |
| 94 |
+ |
public :: setDampedWolfAlpha |
| 95 |
+ |
public :: setReactionFieldDielectric |
| 96 |
|
public :: newElectrostaticType |
| 97 |
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public :: setCharge |
| 98 |
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public :: setDipoleMoment |
| 120 |
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type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
| 121 |
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|
| 122 |
|
contains |
| 123 |
+ |
|
| 124 |
+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
| 125 |
+ |
integer, intent(in) :: the_ESM |
| 126 |
+ |
|
| 127 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
| 128 |
+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
| 129 |
+ |
endif |
| 130 |
+ |
|
| 131 |
+ |
summationMethod = the_ESM |
| 132 |
+ |
end subroutine setElectrostaticSummationMethod |
| 133 |
+ |
|
| 134 |
+ |
subroutine setElectrostaticCutoffRadius(thisRcut) |
| 135 |
+ |
real(kind=dp), intent(in) :: thisRcut |
| 136 |
+ |
defaultCutoff = thisRcut |
| 137 |
+ |
haveDefaultCutoff = .true. |
| 138 |
+ |
end subroutine setElectrostaticCutoffRadius |
| 139 |
+ |
|
| 140 |
+ |
subroutine setDampedWolfAlpha(thisAlpha) |
| 141 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
| 142 |
+ |
dampingAlpha = thisAlpha |
| 143 |
+ |
haveDampingAlpha = .true. |
| 144 |
+ |
end subroutine setDampedWolfAlpha |
| 145 |
+ |
|
| 146 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
| 147 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
| 148 |
+ |
dielectric = thisDielectric |
| 149 |
+ |
haveDielectric = .true. |
| 150 |
+ |
end subroutine setReactionFieldDielectric |
| 151 |
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|
| 152 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
| 153 |
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is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 359 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
| 360 |
|
end function getDipoleMoment |
| 361 |
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|
| 362 |
+ |
subroutine checkSummationMethod() |
| 363 |
+ |
|
| 364 |
+ |
if (.not.haveDefaultCutoff) then |
| 365 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 366 |
+ |
endif |
| 367 |
+ |
|
| 368 |
+ |
rcuti = 1.0d0 / defaultCutoff |
| 369 |
+ |
rcuti2 = rcuti*rcuti |
| 370 |
+ |
rcuti3 = rcuti2*rcuti |
| 371 |
+ |
rcuti4 = rcuti2*rcuti2 |
| 372 |
+ |
|
| 373 |
+ |
if (summationMethod .eq. DAMPED_WOLF) then |
| 374 |
+ |
if (.not.haveDWAconstants) then |
| 375 |
+ |
|
| 376 |
+ |
if (.not.haveDampingAlpha) then |
| 377 |
+ |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
| 378 |
+ |
endif |
| 379 |
+ |
|
| 380 |
+ |
if (.not.haveDefaultCutoff) then |
| 381 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 382 |
+ |
endif |
| 383 |
+ |
|
| 384 |
+ |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
| 385 |
+ |
constERFC = erfc(dampingAlpha*defaultCutoff) |
| 386 |
+ |
|
| 387 |
+ |
haveDWAconstants = .true. |
| 388 |
+ |
endif |
| 389 |
+ |
endif |
| 390 |
+ |
|
| 391 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
| 392 |
+ |
if (.not.haveDielectric) then |
| 393 |
+ |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
| 394 |
+ |
endif |
| 395 |
+ |
endif |
| 396 |
+ |
|
| 397 |
+ |
summationMethodChecked = .true. |
| 398 |
+ |
end subroutine checkSummationMethod |
| 399 |
+ |
|
| 400 |
+ |
|
| 401 |
+ |
|
| 402 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 403 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 404 |
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|
| 412 |
|
real(kind=dp), intent(inout) :: vpair |
| 413 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 414 |
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|
| 415 |
< |
real( kind = dp ) :: pot |
| 415 |
> |
real( kind = dp ) :: pot, swi |
| 416 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 417 |
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real( kind = dp ), dimension(3,nLocal) :: f |
| 418 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 434 |
|
real (kind=dp) :: cx2, cy2, cz2 |
| 435 |
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real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
| 436 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
| 437 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
| 437 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
| 438 |
|
real (kind=dp) :: xhat, yhat, zhat |
| 439 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 440 |
|
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
| 444 |
|
return |
| 445 |
|
end if |
| 446 |
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|
| 447 |
+ |
if (.not.summationMethodChecked) then |
| 448 |
+ |
call checkSummationMethod() |
| 449 |
+ |
endif |
| 450 |
+ |
|
| 451 |
+ |
|
| 452 |
|
#ifdef IS_MPI |
| 453 |
|
me1 = atid_Row(atom1) |
| 454 |
|
me2 = atid_Col(atom2) |
| 465 |
|
yhat = d(2) * riji |
| 466 |
|
zhat = d(3) * riji |
| 467 |
|
|
| 468 |
+ |
swi = 1.0d0 / sw |
| 469 |
+ |
|
| 470 |
|
!! logicals |
| 471 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
| 472 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
| 584 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 585 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 586 |
|
endif |
| 587 |
< |
|
| 588 |
< |
switcher = 1.0d0 |
| 589 |
< |
dswitcher = 0.0d0 |
| 590 |
< |
! if (j_is_Tap .and. i_is_Tap) then |
| 591 |
< |
! call calc_switch(rij, mu_i, switcher, dswitcher) |
| 592 |
< |
! endif |
| 587 |
> |
|
| 588 |
> |
!!$ switcher = 1.0d0 |
| 589 |
> |
!!$ dswitcher = 0.0d0 |
| 590 |
> |
!!$ ebalance = 0.0d0 |
| 591 |
> |
!!$ ! weaken the dipole interaction at close range for TAP water |
| 592 |
> |
!!$ if (j_is_Tap .and. i_is_Tap) then |
| 593 |
> |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
| 594 |
> |
!!$ endif |
| 595 |
|
|
| 596 |
|
epot = 0.0_dp |
| 597 |
|
dudx = 0.0_dp |
| 610 |
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|
| 611 |
|
if (j_is_Charge) then |
| 612 |
|
|
| 613 |
< |
vterm = pre11 * q_i * q_j * riji |
| 614 |
< |
vpair = vpair + vterm |
| 513 |
< |
epot = epot + sw*vterm |
| 613 |
> |
if (summationMethod .eq. 1) then |
| 614 |
> |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
| 615 |
|
|
| 616 |
< |
dudr = - sw * vterm * riji |
| 616 |
> |
vpair = vpair + vterm |
| 617 |
> |
epot = epot + sw * vterm |
| 618 |
> |
|
| 619 |
> |
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
| 620 |
> |
|
| 621 |
> |
dudx = dudx + dudr * d(1) |
| 622 |
> |
dudy = dudy + dudr * d(2) |
| 623 |
> |
dudz = dudz + dudr * d(3) |
| 624 |
|
|
| 625 |
< |
dudx = dudx + dudr * xhat |
| 626 |
< |
dudy = dudy + dudr * yhat |
| 519 |
< |
dudz = dudz + dudr * zhat |
| 625 |
> |
else |
| 626 |
> |
vterm = pre11 * q_i * q_j * riji |
| 627 |
|
|
| 628 |
< |
endif |
| 628 |
> |
vpair = vpair + vterm |
| 629 |
> |
epot = epot + sw * vterm |
| 630 |
> |
|
| 631 |
> |
dudr = - sw * vterm * riji |
| 632 |
> |
|
| 633 |
> |
dudx = dudx + dudr * xhat |
| 634 |
> |
dudy = dudy + dudr * yhat |
| 635 |
> |
dudz = dudz + dudr * zhat |
| 636 |
|
|
| 523 |
– |
if (j_is_Dipole) then |
| 524 |
– |
|
| 525 |
– |
if (j_is_SplitDipole) then |
| 526 |
– |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 527 |
– |
ri = 1.0_dp / BigR |
| 528 |
– |
scale = rij * ri |
| 529 |
– |
else |
| 530 |
– |
ri = riji |
| 531 |
– |
scale = 1.0_dp |
| 637 |
|
endif |
| 638 |
|
|
| 639 |
< |
ri2 = ri * ri |
| 535 |
< |
ri3 = ri2 * ri |
| 536 |
< |
sc2 = scale * scale |
| 639 |
> |
endif |
| 640 |
|
|
| 641 |
< |
pref = pre12 * q_i * mu_j |
| 539 |
< |
vterm = - pref * ct_j * ri2 * scale |
| 540 |
< |
vpair = vpair + vterm |
| 541 |
< |
epot = epot + sw * vterm |
| 641 |
> |
if (j_is_Dipole) then |
| 642 |
|
|
| 643 |
< |
!! this has a + sign in the () because the rij vector is |
| 544 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 545 |
< |
!! as the point dipole, which is atom j in this case. |
| 643 |
> |
pref = sw * pre12 * q_i * mu_j |
| 644 |
|
|
| 645 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 646 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 647 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 645 |
> |
if (summationMethod .eq. 1) then |
| 646 |
> |
ri2 = riji * riji |
| 647 |
> |
ri3 = ri2 * riji |
| 648 |
|
|
| 649 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
| 650 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
| 651 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
| 649 |
> |
vterm = - pref * ct_j * (ri2 - rcuti2) |
| 650 |
> |
vpair = vpair + swi*vterm |
| 651 |
> |
epot = epot + vterm |
| 652 |
> |
|
| 653 |
> |
!! this has a + sign in the () because the rij vector is |
| 654 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 655 |
> |
!! as the point dipole, which is atom j in this case. |
| 656 |
> |
|
| 657 |
> |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
| 658 |
> |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
| 659 |
> |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
| 660 |
> |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
| 661 |
> |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
| 662 |
> |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
| 663 |
> |
|
| 664 |
> |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
| 665 |
> |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
| 666 |
> |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
| 667 |
|
|
| 668 |
+ |
else |
| 669 |
+ |
if (j_is_SplitDipole) then |
| 670 |
+ |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 671 |
+ |
ri = 1.0_dp / BigR |
| 672 |
+ |
scale = rij * ri |
| 673 |
+ |
else |
| 674 |
+ |
ri = riji |
| 675 |
+ |
scale = 1.0_dp |
| 676 |
+ |
endif |
| 677 |
+ |
|
| 678 |
+ |
ri2 = ri * ri |
| 679 |
+ |
ri3 = ri2 * ri |
| 680 |
+ |
sc2 = scale * scale |
| 681 |
+ |
|
| 682 |
+ |
vterm = - pref * ct_j * ri2 * scale |
| 683 |
+ |
vpair = vpair + swi * vterm |
| 684 |
+ |
epot = epot + vterm |
| 685 |
+ |
|
| 686 |
+ |
!! this has a + sign in the () because the rij vector is |
| 687 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 688 |
+ |
!! as the point dipole, which is atom j in this case. |
| 689 |
+ |
|
| 690 |
+ |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 691 |
+ |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 692 |
+ |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 693 |
+ |
|
| 694 |
+ |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
| 695 |
+ |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
| 696 |
+ |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
| 697 |
+ |
|
| 698 |
+ |
endif |
| 699 |
|
endif |
| 700 |
|
|
| 701 |
|
if (j_is_Quadrupole) then |
| 707 |
|
cz2 = cz_j * cz_j |
| 708 |
|
|
| 709 |
|
|
| 710 |
< |
pref = pre14 * q_i / 3.0_dp |
| 567 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 568 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 569 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 570 |
< |
vpair = vpair + vterm |
| 571 |
< |
epot = epot + sw * vterm |
| 710 |
> |
pref = sw * pre14 * q_i / 3.0_dp |
| 711 |
|
|
| 712 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 713 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 714 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 715 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 716 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 717 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 718 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 719 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 720 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 721 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 722 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 723 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 724 |
< |
|
| 725 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
| 726 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
| 727 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
| 728 |
< |
|
| 729 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
| 730 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
| 731 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
| 732 |
< |
|
| 733 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
| 734 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
| 735 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
| 712 |
> |
if (summationMethod .eq. 1) then |
| 713 |
> |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 714 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 715 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 716 |
> |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 717 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 718 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 719 |
> |
vpair = vpair + swi*( vterm1 - vterm2 ) |
| 720 |
> |
epot = epot + ( vterm1 - vterm2 ) |
| 721 |
> |
|
| 722 |
> |
dudx = dudx - (5.0_dp * & |
| 723 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
| 724 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
| 725 |
> |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
| 726 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
| 727 |
> |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
| 728 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
| 729 |
> |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
| 730 |
> |
dudy = dudy - (5.0_dp * & |
| 731 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
| 732 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
| 733 |
> |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
| 734 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
| 735 |
> |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
| 736 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
| 737 |
> |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
| 738 |
> |
dudz = dudz - (5.0_dp * & |
| 739 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
| 740 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
| 741 |
> |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
| 742 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
| 743 |
> |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
| 744 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
| 745 |
> |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
| 746 |
> |
|
| 747 |
> |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
| 748 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
| 749 |
> |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
| 750 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
| 751 |
> |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
| 752 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
| 753 |
> |
|
| 754 |
> |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
| 755 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
| 756 |
> |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
| 757 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
| 758 |
> |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
| 759 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
| 760 |
> |
|
| 761 |
> |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
| 762 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
| 763 |
> |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
| 764 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
| 765 |
> |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
| 766 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
| 767 |
> |
|
| 768 |
> |
else |
| 769 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 770 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 771 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 772 |
> |
vpair = vpair + swi * vterm |
| 773 |
> |
epot = epot + vterm |
| 774 |
> |
|
| 775 |
> |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
| 776 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 777 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 778 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 779 |
> |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
| 780 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 781 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 782 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 783 |
> |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
| 784 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 785 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 786 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 787 |
> |
|
| 788 |
> |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
| 789 |
> |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
| 790 |
> |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
| 791 |
> |
|
| 792 |
> |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
| 793 |
> |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
| 794 |
> |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
| 795 |
> |
|
| 796 |
> |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
| 797 |
> |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
| 798 |
> |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
| 799 |
> |
|
| 800 |
> |
endif |
| 801 |
|
endif |
| 598 |
– |
|
| 802 |
|
endif |
| 803 |
|
|
| 804 |
|
if (i_is_Dipole) then |
| 805 |
|
|
| 806 |
|
if (j_is_Charge) then |
| 807 |
|
|
| 808 |
< |
if (i_is_SplitDipole) then |
| 606 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 607 |
< |
ri = 1.0_dp / BigR |
| 608 |
< |
scale = rij * ri |
| 609 |
< |
else |
| 610 |
< |
ri = riji |
| 611 |
< |
scale = 1.0_dp |
| 612 |
< |
endif |
| 808 |
> |
pref = sw * pre12 * q_j * mu_i |
| 809 |
|
|
| 810 |
< |
ri2 = ri * ri |
| 811 |
< |
ri3 = ri2 * ri |
| 812 |
< |
sc2 = scale * scale |
| 810 |
> |
if (summationMethod .eq. 1) then |
| 811 |
> |
ri2 = riji * riji |
| 812 |
> |
ri3 = ri2 * riji |
| 813 |
|
|
| 814 |
< |
pref = pre12 * q_j * mu_i |
| 815 |
< |
vterm = pref * ct_i * ri2 * scale |
| 816 |
< |
vpair = vpair + vterm |
| 817 |
< |
epot = epot + sw * vterm |
| 814 |
> |
vterm = pref * ct_i * (ri2 - rcuti2) |
| 815 |
> |
vpair = vpair + swi * vterm |
| 816 |
> |
epot = epot + vterm |
| 817 |
> |
|
| 818 |
> |
!! this has a + sign in the () because the rij vector is |
| 819 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 820 |
> |
!! as the point dipole, which is atom j in this case. |
| 821 |
> |
|
| 822 |
> |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
| 823 |
> |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
| 824 |
> |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
| 825 |
> |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
| 826 |
> |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
| 827 |
> |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
| 828 |
> |
|
| 829 |
> |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
| 830 |
> |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
| 831 |
> |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
| 832 |
|
|
| 623 |
– |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 624 |
– |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 625 |
– |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 626 |
– |
|
| 627 |
– |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
| 628 |
– |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
| 629 |
– |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
| 630 |
– |
endif |
| 631 |
– |
|
| 632 |
– |
if (j_is_Dipole) then |
| 633 |
– |
|
| 634 |
– |
if (i_is_SplitDipole) then |
| 635 |
– |
if (j_is_SplitDipole) then |
| 636 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
| 637 |
– |
else |
| 638 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 639 |
– |
endif |
| 640 |
– |
ri = 1.0_dp / BigR |
| 641 |
– |
scale = rij * ri |
| 833 |
|
else |
| 834 |
< |
if (j_is_SplitDipole) then |
| 835 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 834 |
> |
if (i_is_SplitDipole) then |
| 835 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 836 |
|
ri = 1.0_dp / BigR |
| 837 |
< |
scale = rij * ri |
| 838 |
< |
else |
| 837 |
> |
scale = rij * ri |
| 838 |
> |
else |
| 839 |
|
ri = riji |
| 840 |
|
scale = 1.0_dp |
| 841 |
|
endif |
| 842 |
+ |
|
| 843 |
+ |
ri2 = ri * ri |
| 844 |
+ |
ri3 = ri2 * ri |
| 845 |
+ |
sc2 = scale * scale |
| 846 |
+ |
|
| 847 |
+ |
vterm = pref * ct_i * ri2 * scale |
| 848 |
+ |
vpair = vpair + swi * vterm |
| 849 |
+ |
epot = epot + vterm |
| 850 |
+ |
|
| 851 |
+ |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 852 |
+ |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 853 |
+ |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 854 |
+ |
|
| 855 |
+ |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
| 856 |
+ |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
| 857 |
+ |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
| 858 |
|
endif |
| 859 |
+ |
endif |
| 860 |
|
|
| 861 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 861 |
> |
if (j_is_Dipole) then |
| 862 |
|
|
| 863 |
< |
ri2 = ri * ri |
| 656 |
< |
ri3 = ri2 * ri |
| 657 |
< |
ri4 = ri2 * ri2 |
| 658 |
< |
sc2 = scale * scale |
| 863 |
> |
pref = sw * pre22 * mu_i * mu_j |
| 864 |
|
|
| 865 |
< |
pref = pre22 * mu_i * mu_j |
| 866 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 867 |
< |
vpair = vpair + vterm |
| 868 |
< |
epot = epot + sw * vterm |
| 865 |
> |
if (summationMethod .eq. 1) then |
| 866 |
> |
ri2 = riji * riji |
| 867 |
> |
ri3 = ri2 * riji |
| 868 |
> |
ri4 = ri2 * ri2 |
| 869 |
|
|
| 870 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 871 |
< |
|
| 872 |
< |
dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale & |
| 873 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher |
| 874 |
< |
dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale & |
| 875 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher |
| 876 |
< |
dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale & |
| 877 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher |
| 878 |
< |
|
| 879 |
< |
duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 & |
| 880 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 881 |
< |
duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 & |
| 882 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 883 |
< |
duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 & |
| 884 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 885 |
< |
|
| 886 |
< |
duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 & |
| 887 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 888 |
< |
duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 & |
| 889 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 890 |
< |
duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 & |
| 891 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 870 |
> |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
| 871 |
> |
vpair = vpair + swi * vterm |
| 872 |
> |
epot = epot + vterm |
| 873 |
> |
|
| 874 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
| 875 |
> |
|
| 876 |
> |
dudx = dudx + pref*3.0d0*ri4 & |
| 877 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
| 878 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 879 |
> |
dudy = dudy + pref*3.0d0*ri4 & |
| 880 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
| 881 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 882 |
> |
dudz = dudz + pref*3.0d0*ri4 & |
| 883 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
| 884 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 885 |
> |
|
| 886 |
> |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
| 887 |
> |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
| 888 |
> |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
| 889 |
> |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
| 890 |
> |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
| 891 |
> |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
| 892 |
> |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
| 893 |
> |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
| 894 |
> |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
| 895 |
> |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
| 896 |
> |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
| 897 |
> |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
| 898 |
> |
else |
| 899 |
> |
|
| 900 |
> |
if (i_is_SplitDipole) then |
| 901 |
> |
if (j_is_SplitDipole) then |
| 902 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
| 903 |
> |
else |
| 904 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 905 |
> |
endif |
| 906 |
> |
ri = 1.0_dp / BigR |
| 907 |
> |
scale = rij * ri |
| 908 |
> |
else |
| 909 |
> |
if (j_is_SplitDipole) then |
| 910 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 911 |
> |
ri = 1.0_dp / BigR |
| 912 |
> |
scale = rij * ri |
| 913 |
> |
else |
| 914 |
> |
ri = riji |
| 915 |
> |
scale = 1.0_dp |
| 916 |
> |
endif |
| 917 |
> |
endif |
| 918 |
> |
|
| 919 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 920 |
> |
|
| 921 |
> |
ri2 = ri * ri |
| 922 |
> |
ri3 = ri2 * ri |
| 923 |
> |
ri4 = ri2 * ri2 |
| 924 |
> |
sc2 = scale * scale |
| 925 |
> |
|
| 926 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 927 |
> |
vpair = vpair + swi * vterm |
| 928 |
> |
epot = epot + vterm |
| 929 |
> |
|
| 930 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 931 |
> |
|
| 932 |
> |
dudx = dudx + pref*3.0d0*ri4*scale & |
| 933 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 934 |
> |
dudy = dudy + pref*3.0d0*ri4*scale & |
| 935 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 936 |
> |
dudz = dudz + pref*3.0d0*ri4*scale & |
| 937 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 938 |
> |
|
| 939 |
> |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
| 940 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 941 |
> |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
| 942 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 943 |
> |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
| 944 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 945 |
> |
|
| 946 |
> |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
| 947 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 948 |
> |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
| 949 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 950 |
> |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
| 951 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 952 |
> |
endif |
| 953 |
|
endif |
| 688 |
– |
|
| 954 |
|
endif |
| 955 |
|
|
| 956 |
|
if (i_is_Quadrupole) then |
| 963 |
|
cy2 = cy_i * cy_i |
| 964 |
|
cz2 = cz_i * cz_i |
| 965 |
|
|
| 966 |
< |
pref = pre14 * q_j / 3.0_dp |
| 702 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 703 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 704 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 705 |
< |
vpair = vpair + vterm |
| 706 |
< |
epot = epot + sw * vterm |
| 966 |
> |
pref = sw * pre14 * q_j / 3.0_dp |
| 967 |
|
|
| 968 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 969 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 970 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 971 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 972 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 973 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 974 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 975 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 976 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 977 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 978 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 979 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 968 |
> |
if (summationMethod .eq. 1) then |
| 969 |
> |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 970 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 971 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 972 |
> |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 973 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 974 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 975 |
> |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
| 976 |
> |
epot = epot + ( vterm1 - vterm2 ) |
| 977 |
> |
|
| 978 |
> |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
| 979 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
| 980 |
> |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
| 981 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
| 982 |
> |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
| 983 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
| 984 |
> |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
| 985 |
> |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
| 986 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
| 987 |
> |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
| 988 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
| 989 |
> |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
| 990 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
| 991 |
> |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
| 992 |
> |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
| 993 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
| 994 |
> |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
| 995 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
| 996 |
> |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
| 997 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
| 998 |
> |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
| 999 |
> |
|
| 1000 |
> |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
| 1001 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
| 1002 |
> |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
| 1003 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
| 1004 |
> |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
| 1005 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
| 1006 |
> |
|
| 1007 |
> |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
| 1008 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
| 1009 |
> |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
| 1010 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
| 1011 |
> |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
| 1012 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
| 1013 |
> |
|
| 1014 |
> |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
| 1015 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
| 1016 |
> |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
| 1017 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
| 1018 |
> |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
| 1019 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
| 1020 |
|
|
| 1021 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
| 1022 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
| 1023 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
| 1024 |
< |
|
| 1025 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
| 1026 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
| 1027 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
| 1028 |
< |
|
| 1029 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
| 1030 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
| 1031 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
| 1021 |
> |
else |
| 1022 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1023 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1024 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 1025 |
> |
vpair = vpair + swi * vterm |
| 1026 |
> |
epot = epot + vterm |
| 1027 |
> |
|
| 1028 |
> |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
| 1029 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 1030 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 1031 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 1032 |
> |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
| 1033 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 1034 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 1035 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 1036 |
> |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
| 1037 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 1038 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 1039 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 1040 |
> |
|
| 1041 |
> |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
| 1042 |
> |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
| 1043 |
> |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
| 1044 |
> |
|
| 1045 |
> |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
| 1046 |
> |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
| 1047 |
> |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
| 1048 |
> |
|
| 1049 |
> |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
| 1050 |
> |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
| 1051 |
> |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
| 1052 |
> |
endif |
| 1053 |
|
endif |
| 1054 |
|
endif |
| 1055 |
|
|
| 1171 |
|
|
| 1172 |
|
! distances must be in angstroms |
| 1173 |
|
rl = 2.75d0 |
| 1174 |
< |
ru = 2.85d0 |
| 1175 |
< |
mulow = 3.3856d0 ! 1.84 * 1.84 |
| 1174 |
> |
ru = 3.75d0 |
| 1175 |
> |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
| 1176 |
|
minRatio = mulow / (mu*mu) |
| 1177 |
|
scaleVal = 1.0d0 - minRatio |
| 1178 |
|
|
