| 48 |
|
!! Corresponds to the force field defined in ssd_FF.cpp |
| 49 |
|
!! @author Charles F. Vardeman II |
| 50 |
|
!! @author Matthew Meineke |
| 51 |
< |
!! @author Christopher Fennel |
| 51 |
> |
!! @author Christopher Fennell |
| 52 |
|
!! @author J. Daniel Gezelter |
| 53 |
< |
!! @version $Id: sticky.F90,v 1.3 2005-01-12 22:40:45 gezelter Exp $, $Date: 2005-01-12 22:40:45 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
| 53 |
> |
!! @version $Id: sticky.F90,v 1.12 2005-05-18 19:06:22 chrisfen Exp $, $Date: 2005-05-18 19:06:22 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
| 54 |
|
|
| 55 |
|
module sticky |
| 56 |
|
|
| 69 |
|
|
| 70 |
|
public :: newStickyType |
| 71 |
|
public :: do_sticky_pair |
| 72 |
+ |
public :: destroyStickyTypes |
| 73 |
+ |
public :: do_sticky_power_pair |
| 74 |
|
|
| 75 |
|
|
| 76 |
|
type :: StickyList |
| 84 |
|
real( kind = dp ) :: rup = 0.0_dp |
| 85 |
|
real( kind = dp ) :: rbig = 0.0_dp |
| 86 |
|
end type StickyList |
| 87 |
< |
|
| 87 |
> |
|
| 88 |
|
type(StickyList), dimension(:),allocatable :: StickyMap |
| 89 |
|
|
| 90 |
|
contains |
| 98 |
|
real( kind = dp ), intent(in) :: rlp, rup |
| 99 |
|
integer :: nATypes, myATID |
| 100 |
|
|
| 101 |
< |
|
| 101 |
> |
|
| 102 |
|
isError = 0 |
| 103 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 104 |
< |
|
| 104 |
> |
|
| 105 |
|
!! Be simple-minded and assume that we need a StickyMap that |
| 106 |
|
!! is the same size as the total number of atom types |
| 107 |
|
|
| 130 |
|
StickyMap(myATID)%c_ident = c_ident |
| 131 |
|
|
| 132 |
|
! we could pass all 5 parameters if we felt like it... |
| 133 |
< |
|
| 133 |
> |
|
| 134 |
|
StickyMap(myATID)%w0 = w0 |
| 135 |
|
StickyMap(myATID)%v0 = v0 |
| 136 |
|
StickyMap(myATID)%v0p = v0p |
| 144 |
|
else |
| 145 |
|
StickyMap(myATID)%rbig = StickyMap(myATID)%rup |
| 146 |
|
endif |
| 147 |
< |
|
| 147 |
> |
|
| 148 |
|
return |
| 149 |
|
end subroutine newStickyType |
| 150 |
|
|
| 151 |
|
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 152 |
|
pot, A, f, t, do_pot) |
| 153 |
< |
|
| 153 |
> |
|
| 154 |
|
!! This routine does only the sticky portion of the SSD potential |
| 155 |
|
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
| 156 |
|
!! The Lennard-Jones and dipolar interaction must be handled separately. |
| 157 |
< |
|
| 157 |
> |
|
| 158 |
|
!! We assume that the rotation matrices have already been calculated |
| 159 |
|
!! and placed in the A array. |
| 160 |
|
|
| 188 |
|
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
| 189 |
|
integer :: id1, id2 |
| 190 |
|
integer :: me1, me2 |
| 191 |
< |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
| 191 |
> |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
| 192 |
|
|
| 193 |
< |
if (.not.allocated(StickyMap)) then |
| 193 |
> |
if (.not.allocated(StickyMap)) then |
| 194 |
|
call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!") |
| 195 |
|
return |
| 196 |
|
end if |
| 197 |
< |
|
| 197 |
> |
|
| 198 |
|
#ifdef IS_MPI |
| 199 |
|
me1 = atid_Row(atom1) |
| 200 |
|
me2 = atid_Col(atom2) |
| 462 |
|
id1 = atom1 |
| 463 |
|
id2 = atom2 |
| 464 |
|
#endif |
| 465 |
< |
|
| 465 |
> |
|
| 466 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 467 |
< |
|
| 467 |
> |
|
| 468 |
|
fpair(1) = fpair(1) + fxradial |
| 469 |
|
fpair(2) = fpair(2) + fyradial |
| 470 |
|
fpair(3) = fpair(3) + fzradial |
| 471 |
< |
|
| 471 |
> |
|
| 472 |
|
endif |
| 473 |
|
endif |
| 474 |
|
end subroutine do_sticky_pair |
| 475 |
|
|
| 476 |
|
!! calculates the switching functions and their derivatives for a given |
| 477 |
|
subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
| 478 |
< |
|
| 478 |
> |
|
| 479 |
|
real (kind=dp), intent(in) :: r, rl, ru, rlp, rup |
| 480 |
|
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
| 481 |
< |
|
| 481 |
> |
|
| 482 |
|
! distances must be in angstroms |
| 483 |
< |
|
| 483 |
> |
|
| 484 |
|
if (r.lt.rl) then |
| 485 |
|
s = 1.0d0 |
| 486 |
|
dsdr = 0.0d0 |
| 504 |
|
((rup - rlp)**3) |
| 505 |
|
dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3) |
| 506 |
|
endif |
| 507 |
< |
|
| 507 |
> |
|
| 508 |
|
return |
| 509 |
|
end subroutine calc_sw_fnc |
| 508 |
– |
end module sticky |
| 510 |
|
|
| 511 |
< |
subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError) |
| 511 |
> |
subroutine destroyStickyTypes() |
| 512 |
> |
if(allocated(StickyMap)) deallocate(StickyMap) |
| 513 |
> |
end subroutine destroyStickyTypes |
| 514 |
> |
|
| 515 |
> |
subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 516 |
> |
pot, A, f, t, do_pot, ebalance) |
| 517 |
> |
!! We assume that the rotation matrices have already been calculated |
| 518 |
> |
!! and placed in the A array. |
| 519 |
|
|
| 520 |
< |
use definitions, ONLY : dp |
| 513 |
< |
use sticky, ONLY : module_newStickyType => newStickyType |
| 520 |
> |
!! i and j are pointers to the two SSD atoms |
| 521 |
|
|
| 522 |
< |
integer, intent(inout) :: c_ident, isError |
| 523 |
< |
real( kind = dp ), intent(inout) :: w0, v0, v0p, rl, ru, rlp, rup |
| 524 |
< |
|
| 525 |
< |
call module_newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, & |
| 526 |
< |
isError) |
| 527 |
< |
|
| 528 |
< |
end subroutine newStickyType |
| 522 |
> |
integer, intent(in) :: atom1, atom2 |
| 523 |
> |
real (kind=dp), intent(inout) :: rij, r2 |
| 524 |
> |
real (kind=dp), dimension(3), intent(in) :: d |
| 525 |
> |
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 526 |
> |
real (kind=dp) :: pot, vpair, sw |
| 527 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
| 528 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
| 529 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
| 530 |
> |
real (kind=dp), intent(in) :: ebalance |
| 531 |
> |
logical, intent(in) :: do_pot |
| 532 |
> |
|
| 533 |
> |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
| 534 |
> |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
| 535 |
> |
real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr |
| 536 |
> |
real (kind=dp) :: wi, wj, w, wi2, wj2 |
| 537 |
> |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
| 538 |
> |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
| 539 |
> |
real (kind=dp) :: drdx, drdy, drdz |
| 540 |
> |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
| 541 |
> |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
| 542 |
> |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
| 543 |
> |
real (kind=dp) :: fxradial, fyradial, fzradial |
| 544 |
> |
real (kind=dp) :: rijtest, rjitest |
| 545 |
> |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
| 546 |
> |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
| 547 |
> |
integer :: id1, id2 |
| 548 |
> |
integer :: me1, me2 |
| 549 |
> |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
| 550 |
> |
real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5 |
| 551 |
> |
real (kind=dp) :: frac1, frac2 |
| 552 |
> |
|
| 553 |
> |
if (.not.allocated(StickyMap)) then |
| 554 |
> |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!") |
| 555 |
> |
return |
| 556 |
> |
end if |
| 557 |
> |
|
| 558 |
> |
#ifdef IS_MPI |
| 559 |
> |
me1 = atid_Row(atom1) |
| 560 |
> |
me2 = atid_Col(atom2) |
| 561 |
> |
#else |
| 562 |
> |
me1 = atid(atom1) |
| 563 |
> |
me2 = atid(atom2) |
| 564 |
> |
#endif |
| 565 |
> |
|
| 566 |
> |
if (me1.eq.me2) then |
| 567 |
> |
w0 = StickyMap(me1)%w0 |
| 568 |
> |
v0 = StickyMap(me1)%v0 |
| 569 |
> |
v0p = StickyMap(me1)%v0p |
| 570 |
> |
rl = StickyMap(me1)%rl |
| 571 |
> |
ru = StickyMap(me1)%ru |
| 572 |
> |
rlp = StickyMap(me1)%rlp |
| 573 |
> |
rup = StickyMap(me1)%rup |
| 574 |
> |
rbig = StickyMap(me1)%rbig |
| 575 |
> |
else |
| 576 |
> |
! This is silly, but if you want 2 sticky types in your |
| 577 |
> |
! simulation, we'll let you do it with the Lorentz- |
| 578 |
> |
! Berthelot mixing rules. |
| 579 |
> |
! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
| 580 |
> |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
| 581 |
> |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
| 582 |
> |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
| 583 |
> |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
| 584 |
> |
rbig = max(ru, rup) |
| 585 |
> |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
| 586 |
> |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
| 587 |
> |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
| 588 |
> |
endif |
| 589 |
> |
|
| 590 |
> |
if ( rij .LE. rbig ) then |
| 591 |
> |
|
| 592 |
> |
rI = 1.0d0/rij |
| 593 |
> |
rI2 = rI*rI |
| 594 |
> |
rI3 = rI2*rI |
| 595 |
> |
rI4 = rI2*rI2 |
| 596 |
> |
rI5 = rI3*rI2 |
| 597 |
> |
rI6 = rI3*rI3 |
| 598 |
> |
rI7 = rI4*rI3 |
| 599 |
> |
|
| 600 |
> |
drdx = d(1) * rI |
| 601 |
> |
drdy = d(2) * rI |
| 602 |
> |
drdz = d(3) * rI |
| 603 |
> |
|
| 604 |
> |
#ifdef IS_MPI |
| 605 |
> |
! rotate the inter-particle separation into the two different |
| 606 |
> |
! body-fixed coordinate systems: |
| 607 |
> |
|
| 608 |
> |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
| 609 |
> |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
| 610 |
> |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
| 611 |
> |
|
| 612 |
> |
! negative sign because this is the vector from j to i: |
| 613 |
> |
|
| 614 |
> |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
| 615 |
> |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
| 616 |
> |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
| 617 |
> |
#else |
| 618 |
> |
! rotate the inter-particle separation into the two different |
| 619 |
> |
! body-fixed coordinate systems: |
| 620 |
> |
|
| 621 |
> |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
| 622 |
> |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
| 623 |
> |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
| 624 |
> |
|
| 625 |
> |
! negative sign because this is the vector from j to i: |
| 626 |
> |
|
| 627 |
> |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
| 628 |
> |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
| 629 |
> |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
| 630 |
> |
#endif |
| 631 |
> |
|
| 632 |
> |
xi2 = xi*xi |
| 633 |
> |
yi2 = yi*yi |
| 634 |
> |
zi2 = zi*zi |
| 635 |
> |
zi3 = zi2*zi |
| 636 |
> |
zi4 = zi2*zi2 |
| 637 |
> |
zi5 = zi3*zi2 |
| 638 |
> |
xihat = xi*rI |
| 639 |
> |
yihat = yi*rI |
| 640 |
> |
zihat = zi*rI |
| 641 |
> |
|
| 642 |
> |
xj2 = xj*xj |
| 643 |
> |
yj2 = yj*yj |
| 644 |
> |
zj2 = zj*zj |
| 645 |
> |
zj3 = zj2*zj |
| 646 |
> |
zj4 = zj2*zj2 |
| 647 |
> |
zj5 = zj3*zj2 |
| 648 |
> |
xjhat = xj*rI |
| 649 |
> |
yjhat = yj*rI |
| 650 |
> |
zjhat = zj*rI |
| 651 |
> |
|
| 652 |
> |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
| 653 |
> |
|
| 654 |
> |
frac1 = 1.5d0 |
| 655 |
> |
frac2 = 0.5d0 |
| 656 |
> |
|
| 657 |
> |
wi = 2.0d0*(xi2-yi2)*zi*rI3 |
| 658 |
> |
wj = 2.0d0*(xj2-yj2)*zj*rI3 |
| 659 |
> |
|
| 660 |
> |
wi2 = wi*wi |
| 661 |
> |
wj2 = wj*wj |
| 662 |
> |
|
| 663 |
> |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj |
| 664 |
> |
|
| 665 |
> |
vpair = vpair + 0.5d0*(v0*s*w) + ebalance |
| 666 |
> |
|
| 667 |
> |
if (do_pot) then |
| 668 |
> |
#ifdef IS_MPI |
| 669 |
> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw |
| 670 |
> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw |
| 671 |
> |
#else |
| 672 |
> |
pot = pot + 0.5d0*(v0*s*w)*sw + ebalance |
| 673 |
> |
#endif |
| 674 |
> |
endif |
| 675 |
> |
|
| 676 |
> |
dwidx = ( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 ) |
| 677 |
> |
dwidy = ( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 ) |
| 678 |
> |
dwidz = ( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 ) |
| 679 |
> |
|
| 680 |
> |
dwidx = frac1*3.0d0*wi2*dwidx + frac2*dwidx |
| 681 |
> |
dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy |
| 682 |
> |
dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz |
| 683 |
> |
|
| 684 |
> |
dwjdx = ( 4.0d0*xj*zj*rI3 - 6.0d0*xj*zj*(xj2-yj2)*rI5 ) |
| 685 |
> |
dwjdy = ( -4.0d0*yj*zj*rI3 - 6.0d0*yj*zj*(xj2-yj2)*rI5 ) |
| 686 |
> |
dwjdz = ( 2.0d0*(xj2-yj2)*rI3 - 6.0d0*zj2*(xj2-yj2)*rI5 ) |
| 687 |
> |
|
| 688 |
> |
dwjdx = frac1*3.0d0*wj2*dwjdx + frac2*dwjdx |
| 689 |
> |
dwjdy = frac1*3.0d0*wj2*dwjdy + frac2*dwjdy |
| 690 |
> |
dwjdz = frac1*3.0d0*wj2*dwjdz + frac2*dwjdz |
| 691 |
> |
|
| 692 |
> |
dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 ) |
| 693 |
> |
dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 ) |
| 694 |
> |
dwiduz = ( -8.0d0*xi*yi*zi*rI3 ) |
| 695 |
> |
|
| 696 |
> |
dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux |
| 697 |
> |
dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy |
| 698 |
> |
dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz |
| 699 |
> |
|
| 700 |
> |
dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 ) |
| 701 |
> |
dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 ) |
| 702 |
> |
dwjduz = ( -8.0d0*xj*yj*zj*rI3 ) |
| 703 |
> |
|
| 704 |
> |
dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux |
| 705 |
> |
dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy |
| 706 |
> |
dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz |
| 707 |
> |
|
| 708 |
> |
! do the torques first since they are easy: |
| 709 |
> |
! remember that these are still in the body fixed axes |
| 710 |
> |
|
| 711 |
> |
txi = 0.5d0*(v0*s*dwidux)*sw |
| 712 |
> |
tyi = 0.5d0*(v0*s*dwiduy)*sw |
| 713 |
> |
tzi = 0.5d0*(v0*s*dwiduz)*sw |
| 714 |
> |
|
| 715 |
> |
txj = 0.5d0*(v0*s*dwjdux)*sw |
| 716 |
> |
tyj = 0.5d0*(v0*s*dwjduy)*sw |
| 717 |
> |
tzj = 0.5d0*(v0*s*dwjduz)*sw |
| 718 |
> |
|
| 719 |
> |
! go back to lab frame using transpose of rotation matrix: |
| 720 |
> |
|
| 721 |
> |
#ifdef IS_MPI |
| 722 |
> |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
| 723 |
> |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
| 724 |
> |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
| 725 |
> |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
| 726 |
> |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
| 727 |
> |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
| 728 |
> |
|
| 729 |
> |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
| 730 |
> |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
| 731 |
> |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
| 732 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
| 733 |
> |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
| 734 |
> |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
| 735 |
> |
#else |
| 736 |
> |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
| 737 |
> |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
| 738 |
> |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
| 739 |
> |
|
| 740 |
> |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
| 741 |
> |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
| 742 |
> |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
| 743 |
> |
#endif |
| 744 |
> |
! Now, on to the forces: |
| 745 |
> |
|
| 746 |
> |
! first rotate the i terms back into the lab frame: |
| 747 |
> |
|
| 748 |
> |
radcomxi = (v0*s*dwidx)*sw |
| 749 |
> |
radcomyi = (v0*s*dwidy)*sw |
| 750 |
> |
radcomzi = (v0*s*dwidz)*sw |
| 751 |
> |
|
| 752 |
> |
radcomxj = (v0*s*dwjdx)*sw |
| 753 |
> |
radcomyj = (v0*s*dwjdy)*sw |
| 754 |
> |
radcomzj = (v0*s*dwjdz)*sw |
| 755 |
> |
|
| 756 |
> |
#ifdef IS_MPI |
| 757 |
> |
fxii = a_Row(1,atom1)*(radcomxi) + & |
| 758 |
> |
a_Row(4,atom1)*(radcomyi) + & |
| 759 |
> |
a_Row(7,atom1)*(radcomzi) |
| 760 |
> |
fyii = a_Row(2,atom1)*(radcomxi) + & |
| 761 |
> |
a_Row(5,atom1)*(radcomyi) + & |
| 762 |
> |
a_Row(8,atom1)*(radcomzi) |
| 763 |
> |
fzii = a_Row(3,atom1)*(radcomxi) + & |
| 764 |
> |
a_Row(6,atom1)*(radcomyi) + & |
| 765 |
> |
a_Row(9,atom1)*(radcomzi) |
| 766 |
> |
|
| 767 |
> |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
| 768 |
> |
a_Col(4,atom2)*(radcomyj) + & |
| 769 |
> |
a_Col(7,atom2)*(radcomzj) |
| 770 |
> |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
| 771 |
> |
a_Col(5,atom2)*(radcomyj) + & |
| 772 |
> |
a_Col(8,atom2)*(radcomzj) |
| 773 |
> |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
| 774 |
> |
a_Col(6,atom2)*(radcomyj) + & |
| 775 |
> |
a_Col(9,atom2)*(radcomzj) |
| 776 |
> |
#else |
| 777 |
> |
fxii = a(1,atom1)*(radcomxi) + & |
| 778 |
> |
a(4,atom1)*(radcomyi) + & |
| 779 |
> |
a(7,atom1)*(radcomzi) |
| 780 |
> |
fyii = a(2,atom1)*(radcomxi) + & |
| 781 |
> |
a(5,atom1)*(radcomyi) + & |
| 782 |
> |
a(8,atom1)*(radcomzi) |
| 783 |
> |
fzii = a(3,atom1)*(radcomxi) + & |
| 784 |
> |
a(6,atom1)*(radcomyi) + & |
| 785 |
> |
a(9,atom1)*(radcomzi) |
| 786 |
> |
|
| 787 |
> |
fxjj = a(1,atom2)*(radcomxj) + & |
| 788 |
> |
a(4,atom2)*(radcomyj) + & |
| 789 |
> |
a(7,atom2)*(radcomzj) |
| 790 |
> |
fyjj = a(2,atom2)*(radcomxj) + & |
| 791 |
> |
a(5,atom2)*(radcomyj) + & |
| 792 |
> |
a(8,atom2)*(radcomzj) |
| 793 |
> |
fzjj = a(3,atom2)*(radcomxj)+ & |
| 794 |
> |
a(6,atom2)*(radcomyj) + & |
| 795 |
> |
a(9,atom2)*(radcomzj) |
| 796 |
> |
#endif |
| 797 |
> |
|
| 798 |
> |
fxij = -fxii |
| 799 |
> |
fyij = -fyii |
| 800 |
> |
fzij = -fzii |
| 801 |
> |
|
| 802 |
> |
fxji = -fxjj |
| 803 |
> |
fyji = -fyjj |
| 804 |
> |
fzji = -fzjj |
| 805 |
> |
|
| 806 |
> |
! now assemble these with the radial-only terms: |
| 807 |
> |
|
| 808 |
> |
fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji + ebalance*xihat) |
| 809 |
> |
fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji + ebalance*yihat) |
| 810 |
> |
fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji + ebalance*zihat) |
| 811 |
> |
|
| 812 |
> |
#ifdef IS_MPI |
| 813 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
| 814 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
| 815 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
| 816 |
> |
|
| 817 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
| 818 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
| 819 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
| 820 |
> |
#else |
| 821 |
> |
f(1,atom1) = f(1,atom1) + fxradial |
| 822 |
> |
f(2,atom1) = f(2,atom1) + fyradial |
| 823 |
> |
f(3,atom1) = f(3,atom1) + fzradial |
| 824 |
> |
|
| 825 |
> |
f(1,atom2) = f(1,atom2) - fxradial |
| 826 |
> |
f(2,atom2) = f(2,atom2) - fyradial |
| 827 |
> |
f(3,atom2) = f(3,atom2) - fzradial |
| 828 |
> |
#endif |
| 829 |
> |
|
| 830 |
> |
#ifdef IS_MPI |
| 831 |
> |
id1 = AtomRowToGlobal(atom1) |
| 832 |
> |
id2 = AtomColToGlobal(atom2) |
| 833 |
> |
#else |
| 834 |
> |
id1 = atom1 |
| 835 |
> |
id2 = atom2 |
| 836 |
> |
#endif |
| 837 |
> |
|
| 838 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 839 |
> |
|
| 840 |
> |
fpair(1) = fpair(1) + fxradial |
| 841 |
> |
fpair(2) = fpair(2) + fyradial |
| 842 |
> |
fpair(3) = fpair(3) + fzradial |
| 843 |
> |
|
| 844 |
> |
endif |
| 845 |
> |
endif |
| 846 |
> |
end subroutine do_sticky_power_pair |
| 847 |
> |
|
| 848 |
> |
end module sticky |
