| 539 |
|
logical, intent(in) :: do_pot |
| 540 |
|
real (kind = dp), dimension(3) :: ul |
| 541 |
|
|
| 542 |
< |
real(kind=dp) :: gb_sigma, gb_eps, gb_eps_ratio, gb_mu, gb_sigma_l |
| 543 |
< |
real(kind=dp) :: spar, sperp, slj, par2, perp2, sc, slj2 |
| 544 |
< |
real(kind=dp) :: s_par2mperp2, s_lj2ppar2 |
| 545 |
< |
real(kind=dp) :: enot, eperp, epar, eab, eabf,moom, mum1 |
| 546 |
< |
real(kind=dp) :: dx, dy, dz, drdx,drdy,drdz, rdotu |
| 547 |
< |
real(kind=dp) :: mess, sab, dsabdct, eprime, deprimedct, depmudct |
| 542 |
> |
real(kind=dp) :: gb_sigma, gb_eps, gb_eps_ratio, gb_mu, gb_l2b_ratio |
| 543 |
> |
real(kind=dp) :: s0, l2, d2, lj2 |
| 544 |
> |
real(kind=dp) :: eE, eS, eab, eabf, moom, mum1 |
| 545 |
> |
real(kind=dp) :: dx, dy, dz, drdx, drdy, drdz, rdotu |
| 546 |
> |
real(kind=dp) :: mess, sab, dsabdct, depmudct |
| 547 |
|
real(kind=dp) :: epmu, depmudx, depmudy, depmudz |
| 548 |
|
real(kind=dp) :: depmudux, depmuduy, depmuduz |
| 549 |
|
real(kind=dp) :: BigR, dBigRdx, dBigRdy, dBigRdz |
| 553 |
|
real(kind=dp) :: chipoalphap2, chioalpha2, ec, epsnot |
| 554 |
|
real(kind=dp) :: drdotudx, drdotudy, drdotudz |
| 555 |
|
real(kind=dp) :: drdotudux, drdotuduy, drdotuduz |
| 556 |
< |
real(kind=dp) :: ljeps, ljsigma, sigmaratio, sigmaratioi |
| 556 |
> |
real(kind=dp) :: ljeps, ljsigma |
| 557 |
|
integer :: ljt1, ljt2, atid1, atid2, gbt1, gbt2 |
| 558 |
|
logical :: gb_first |
| 559 |
|
|
| 601 |
|
ul(3) = A(9,atom1) |
| 602 |
|
#endif |
| 603 |
|
gb_sigma = GBMap%GBtypes(gbt1)%sigma |
| 604 |
+ |
gb_l2b_ratio = GBMap%GBtypes(gbt1)%l2b_ratio |
| 605 |
|
gb_eps = GBMap%GBtypes(gbt1)%eps |
| 606 |
|
gb_eps_ratio = GBMap%GBtypes(gbt1)%eps_ratio |
| 607 |
|
gb_mu = GBMap%GBtypes(gbt1)%mu |
| 608 |
– |
gb_sigma_l = GBMap%GBtypes(gbt1)%sigma_l |
| 608 |
|
|
| 609 |
|
ljsigma = getSigma(atid2) |
| 610 |
|
ljeps = getEpsilon(atid2) |
| 619 |
|
ul(3) = A(9,atom2) |
| 620 |
|
#endif |
| 621 |
|
gb_sigma = GBMap%GBtypes(gbt2)%sigma |
| 622 |
+ |
gb_l2b_ratio = GBMap%GBtypes(gbt2)%l2b_ratio |
| 623 |
|
gb_eps = GBMap%GBtypes(gbt2)%eps |
| 624 |
|
gb_eps_ratio = GBMap%GBtypes(gbt2)%eps_ratio |
| 625 |
|
gb_mu = GBMap%GBtypes(gbt2)%mu |
| 626 |
– |
gb_sigma_l = GBMap%GBtypes(gbt2)%sigma_l |
| 626 |
|
|
| 627 |
|
ljsigma = getSigma(atid1) |
| 628 |
|
ljeps = getEpsilon(atid1) |
| 639 |
|
drdotuduy = drdy |
| 640 |
|
drdotuduz = drdz |
| 641 |
|
|
| 642 |
< |
|
| 643 |
< |
moom = 1.0d0 / gb_mu |
| 644 |
< |
mum1 = gb_mu-1 |
| 645 |
< |
|
| 647 |
< |
sperp = gb_sigma |
| 648 |
< |
spar = gb_sigma_l |
| 649 |
< |
slj = ljsigma |
| 650 |
< |
slj2 = slj*slj |
| 642 |
> |
l2 = (gb_sigma*gb_l2b_ratio)**2 |
| 643 |
> |
d2 = gb_sigma**2 |
| 644 |
> |
lj2 = ljsigma**2 |
| 645 |
> |
s0 = dsqrt(d2 + lj2) |
| 646 |
|
|
| 647 |
< |
chioalpha2 =1-((sperp+slj)*(sperp+slj))/((spar+slj)*(spar+slj)) |
| 653 |
< |
sc = (sperp+slj)/2.0d0 |
| 654 |
< |
|
| 655 |
< |
par2 = spar*spar |
| 656 |
< |
perp2 = sperp*sperp |
| 657 |
< |
s_par2mperp2 = par2 - perp2 |
| 658 |
< |
s_lj2ppar2 = slj2 + par2 |
| 647 |
> |
chioalpha2 = (l2 - d2)/(l2 + lj2) |
| 648 |
|
|
| 649 |
< |
!! check these ! left from old code |
| 650 |
< |
!! kdaily e0 may need to be (gb_eps + lj_eps)/2 |
| 651 |
< |
|
| 652 |
< |
eperp = dsqrt(gb_eps*ljeps) |
| 653 |
< |
epar = eperp*gb_eps_ratio |
| 665 |
< |
enot = dsqrt(ljeps*eperp) |
| 666 |
< |
chipoalphap2 = 1+(dsqrt(epar*ljeps)/enot)**moom |
| 649 |
> |
eE = dsqrt(gb_eps*ljeps) |
| 650 |
> |
eS = dsqrt(gb_eps*gb_eps_ratio*ljeps) |
| 651 |
> |
moom = 1.0d0 / gb_mu |
| 652 |
> |
mum1 = gb_mu-1 |
| 653 |
> |
chipoalphap2 = 1 - (eE/eS)**moom |
| 654 |
|
|
| 655 |
|
!! mess matches cleaver (eq 20) |
| 656 |
|
|
| 657 |
|
mess = 1-rdotu*rdotu*chioalpha2 |
| 658 |
|
sab = 1.0d0/dsqrt(mess) |
| 659 |
|
|
| 660 |
< |
write(*,*) 's', sc, sab, rdotu, chioalpha2 |
| 661 |
< |
dsabdct = sc*sab*sab*sab*rdotu*chioalpha2 |
| 660 |
> |
write(*,*) 's', s0, sab, rdotu, chioalpha2 |
| 661 |
> |
dsabdct = s0*sab*sab*sab*rdotu*chioalpha2 |
| 662 |
|
|
| 663 |
|
eab = 1-chipoalphap2*rdotu*rdotu |
| 664 |
< |
eabf = enot*eab**gb_mu |
| 664 |
> |
eabf = eS*(eab**gb_mu) |
| 665 |
|
|
| 666 |
< |
write(*,*) 'e', enot, chipoalphap2, gb_mu, rdotu, eab, mum1 |
| 666 |
> |
write(*,*) 'e', eS, chipoalphap2, gb_mu, rdotu, eab, mum1 |
| 667 |
|
|
| 668 |
< |
depmudct = -2*enot*chipoalphap2*gb_mu*rdotu*eab**mum1 |
| 668 |
> |
depmudct = -2*eS*chipoalphap2*gb_mu*rdotu*(eab**mum1) |
| 669 |
|
|
| 670 |
< |
BigR = (r - sab*sc + sc)/sc |
| 671 |
< |
dBigRdx = (drdx -dsabdct*drdotudx)/sc |
| 672 |
< |
dBigRdy = (drdy -dsabdct*drdotudy)/sc |
| 673 |
< |
dBigRdz = (drdz -dsabdct*drdotudz)/sc |
| 674 |
< |
dBigRdux = (-dsabdct*drdotudux)/sc |
| 675 |
< |
dBigRduy = (-dsabdct*drdotuduy)/sc |
| 676 |
< |
dBigRduz = (-dsabdct*drdotuduz)/sc |
| 670 |
> |
BigR = (r - sab*s0 + s0)/s0 |
| 671 |
> |
dBigRdx = (drdx -dsabdct*drdotudx)/s0 |
| 672 |
> |
dBigRdy = (drdy -dsabdct*drdotudy)/s0 |
| 673 |
> |
dBigRdz = (drdz -dsabdct*drdotudz)/s0 |
| 674 |
> |
dBigRdux = (-dsabdct*drdotudux)/s0 |
| 675 |
> |
dBigRduy = (-dsabdct*drdotuduy)/s0 |
| 676 |
> |
dBigRduz = (-dsabdct*drdotuduz)/s0 |
| 677 |
|
|
| 678 |
|
write(*,*) 'ds dep', dsabdct, depmudct |
| 679 |
|
write(*,*) 'drdotudu', drdotudux, drdotuduy, drdotuduz |
