| 376 |
|
real (kind=dp) :: depsjdux, depsjduy, depsjduz |
| 377 |
|
|
| 378 |
|
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
| 379 |
+ |
|
| 380 |
+ |
real (kind=dp) :: sti2, stj2 |
| 381 |
|
|
| 382 |
|
real (kind=dp) :: proji, proji3, projj, projj3 |
| 383 |
|
real (kind=dp) :: cti, ctj, cpi, cpj, spi, spj |
| 446 |
|
call handleError("calc_shape", "NO SHAPEMAP!!!!") |
| 447 |
|
return |
| 448 |
|
endif |
| 449 |
+ |
|
| 450 |
+ |
write(*,*) rij, r2, d(1), d(2), d(3) |
| 451 |
+ |
write(*,*) 'before, atom1, 2 = ', atom1, atom2 |
| 452 |
+ |
write(*,*) 'f1 = ', f(1,atom1), f(2,atom1), f(3,atom1) |
| 453 |
+ |
write(*,*) 'f2 = ', f(1,atom2), f(2,atom2), f(3,atom2) |
| 454 |
+ |
write(*,*) 't1 = ', t(1,atom1), t(2,atom1), t(3,atom1) |
| 455 |
+ |
write(*,*) 't2 = ', t(1,atom2), t(2,atom2), t(3,atom2) |
| 456 |
|
|
| 457 |
|
!! We assume that the rotation matrices have already been calculated |
| 458 |
|
!! and placed in the A array. |
| 526 |
|
|
| 527 |
|
xi2 = xi*xi |
| 528 |
|
yi2 = yi*yi |
| 529 |
< |
zi2 = zi*zi |
| 521 |
< |
|
| 522 |
< |
proji = sqrt(xi2 + yi2) |
| 523 |
< |
proji3 = proji*proji*proji |
| 524 |
< |
|
| 529 |
> |
zi2 = zi*zi |
| 530 |
|
cti = zi / rij |
| 531 |
|
|
| 532 |
+ |
if (cti .gt. 1.0_dp) cti = 1.0_dp |
| 533 |
+ |
if (cti .lt. -1.0_dp) cti = -1.0_dp |
| 534 |
+ |
|
| 535 |
|
dctidx = - zi * xi / r3 |
| 536 |
|
dctidy = - zi * yi / r3 |
| 537 |
|
dctidz = 1.0d0 / rij - zi2 / r3 |
| 538 |
< |
dctidux = yi / rij |
| 539 |
< |
dctiduy = -xi / rij |
| 538 |
> |
dctidux = yi / rij + (zi * yi) / r3 |
| 539 |
> |
dctiduy = -xi / rij - (zi * xi) / r3 |
| 540 |
|
dctiduz = 0.0d0 |
| 541 |
+ |
|
| 542 |
+ |
! this is an attempt to try to truncate the singularity when |
| 543 |
+ |
! sin(theta) is near 0.0: |
| 544 |
+ |
|
| 545 |
+ |
sti2 = 1.0_dp - cti*cti |
| 546 |
+ |
if (dabs(sti2) .lt. 1.0d-12) then |
| 547 |
+ |
proji = sqrt(rij * 1.0d-12) |
| 548 |
+ |
dcpidx = 1.0d0 / proji |
| 549 |
+ |
dcpidy = 0.0d0 |
| 550 |
+ |
dcpidux = 0.0d0 |
| 551 |
+ |
dcpiduy = zi / proji |
| 552 |
+ |
dspidx = 0.0d0 |
| 553 |
+ |
dspidy = 1.0d0 / proji |
| 554 |
+ |
dspidux = -zi / proji |
| 555 |
+ |
dspiduy = 0.0d0 |
| 556 |
+ |
else |
| 557 |
+ |
proji = sqrt(xi2 + yi2) |
| 558 |
+ |
proji3 = proji*proji*proji |
| 559 |
+ |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
| 560 |
+ |
dcpidy = - xi * yi / proji3 |
| 561 |
+ |
dcpidux = xi * yi * zi / proji3 |
| 562 |
+ |
dcpiduy = zi / proji - xi2 * zi / proji3 |
| 563 |
+ |
dspidx = - xi * yi / proji3 |
| 564 |
+ |
dspidy = 1.0d0 / proji - yi2 / proji3 |
| 565 |
+ |
dspidux = -zi / proji + yi2 * zi / proji3 |
| 566 |
+ |
dspiduy = - xi * yi * zi / proji3 |
| 567 |
+ |
endif |
| 568 |
|
|
| 569 |
|
cpi = xi / proji |
| 535 |
– |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
| 536 |
– |
dcpidy = - xi * yi / proji3 |
| 570 |
|
dcpidz = 0.0d0 |
| 571 |
< |
dcpidux = xi * yi * zi / proji3 |
| 539 |
< |
dcpiduy = -zi * (1.0d0 / proji - xi2 / proji3) |
| 540 |
< |
dcpiduz = -yi * (1.0d0 / proji - xi2 / proji3) - (xi2 * yi / proji3) |
| 571 |
> |
dcpiduz = -yi / proji |
| 572 |
|
|
| 573 |
|
spi = yi / proji |
| 543 |
– |
dspidx = - xi * yi / proji3 |
| 544 |
– |
dspidy = 1.0d0 / proji - yi2 / proji3 |
| 574 |
|
dspidz = 0.0d0 |
| 575 |
< |
dspidux = -zi * (1.0d0 / proji - yi2 / proji3) |
| 576 |
< |
dspiduy = xi * yi * zi / proji3 |
| 548 |
< |
dspiduz = xi * (1.0d0 / proji - yi2 / proji3) + (xi * yi2 / proji3) |
| 575 |
> |
dspiduz = xi / proji |
| 576 |
> |
write(*,*) 'before lmloop', cpi, dcpidx, dcpidux |
| 577 |
|
|
| 578 |
|
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
| 579 |
|
ShapeMap%Shapes(st1)%bigL, LMAX, & |
| 654 |
|
coeff = ShapeMap%Shapes(st1)%RangeFuncCoefficient(lm) |
| 655 |
|
function_type = ShapeMap%Shapes(st1)%RangeFunctionType(lm) |
| 656 |
|
|
| 657 |
+ |
write(*,*) 'in lm loop a', coeff, dtm_i(m), dcpidx |
| 658 |
+ |
|
| 659 |
+ |
|
| 660 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
| 661 |
|
Phunc = coeff * tm_i(m) |
| 662 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 676 |
|
endif |
| 677 |
|
|
| 678 |
|
s_i = s_i + plm_i(m,l)*Phunc |
| 679 |
< |
|
| 679 |
> |
|
| 680 |
> |
|
| 681 |
> |
write(*,*) 'in lm loop ', dsidx, plm_i(m,l), dPhuncdX, Phunc, dlm_i(m,l), dctidx |
| 682 |
|
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
| 683 |
|
Phunc * dlm_i(m,l) * dctidx |
| 684 |
|
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
| 786 |
|
xj2 = xj*xj |
| 787 |
|
yj2 = yj*yj |
| 788 |
|
zj2 = zj*zj |
| 756 |
– |
|
| 757 |
– |
projj = sqrt(xj2 + yj2) |
| 758 |
– |
projj3 = projj*projj*projj |
| 759 |
– |
|
| 789 |
|
ctj = zj / rij |
| 790 |
+ |
|
| 791 |
+ |
if (ctj .gt. 1.0_dp) ctj = 1.0_dp |
| 792 |
+ |
if (ctj .lt. -1.0_dp) ctj = -1.0_dp |
| 793 |
+ |
|
| 794 |
|
dctjdx = - zj * xj / r3 |
| 795 |
|
dctjdy = - zj * yj / r3 |
| 796 |
|
dctjdz = 1.0d0 / rij - zj2 / r3 |
| 797 |
< |
dctjdux = yj / rij |
| 798 |
< |
dctjduy = -xj / rij |
| 797 |
> |
dctjdux = yj / rij + (zj * yj) / r3 |
| 798 |
> |
dctjduy = -xj / rij - (zj * xj) / r3 |
| 799 |
|
dctjduz = 0.0d0 |
| 800 |
|
|
| 801 |
+ |
! this is an attempt to try to truncate the singularity when |
| 802 |
+ |
! sin(theta) is near 0.0: |
| 803 |
+ |
|
| 804 |
+ |
stj2 = 1.0_dp - ctj*ctj |
| 805 |
+ |
if (dabs(stj2) .lt. 1.0d-12) then |
| 806 |
+ |
projj = sqrt(rij * 1.0d-12) |
| 807 |
+ |
dcpjdx = 1.0d0 / projj |
| 808 |
+ |
dcpjdy = 0.0d0 |
| 809 |
+ |
dcpjdux = 0.0d0 |
| 810 |
+ |
dcpjduy = zj / projj |
| 811 |
+ |
dspjdx = 0.0d0 |
| 812 |
+ |
dspjdy = 1.0d0 / projj |
| 813 |
+ |
dspjdux = -zj / projj |
| 814 |
+ |
dspjduy = 0.0d0 |
| 815 |
+ |
else |
| 816 |
+ |
projj = sqrt(xj2 + yj2) |
| 817 |
+ |
projj3 = projj*projj*projj |
| 818 |
+ |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
| 819 |
+ |
dcpjdy = - xj * yj / projj3 |
| 820 |
+ |
dcpjdux = xj * yj * zj / projj3 |
| 821 |
+ |
dcpjduy = zj / projj - xj2 * zj / projj3 |
| 822 |
+ |
dspjdx = - xj * yj / projj3 |
| 823 |
+ |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
| 824 |
+ |
dspjdux = -zj / projj + yj2 * zj / projj3 |
| 825 |
+ |
dspjduy = - xj * yj * zj / projj3 |
| 826 |
+ |
endif |
| 827 |
+ |
|
| 828 |
|
cpj = xj / projj |
| 769 |
– |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
| 770 |
– |
dcpjdy = - xj * yj / projj3 |
| 829 |
|
dcpjdz = 0.0d0 |
| 830 |
< |
dcpjdux = xj * yj * zj / projj3 |
| 773 |
< |
dcpjduy = -zj * (1.0d0 / projj - xj2 / projj3) |
| 774 |
< |
dcpjduz = -yj * (1.0d0 / projj - xj2 / projj3) - (xj2 * yj / projj3) |
| 830 |
> |
dcpjduz = -yj / projj |
| 831 |
|
|
| 832 |
|
spj = yj / projj |
| 777 |
– |
dspjdx = - xj * yj / projj3 |
| 778 |
– |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
| 833 |
|
dspjdz = 0.0d0 |
| 834 |
< |
dspjdux = -zj * (1.0d0 / projj - yj2 / projj3) |
| 835 |
< |
dspjduy = xj * yj * zj / projj3 |
| 782 |
< |
dspjduz = xj * (1.0d0 / projj - yi2 / projj3) + (xj * yj2 / projj3) |
| 783 |
< |
|
| 834 |
> |
dspjduz = xj / projj |
| 835 |
> |
|
| 836 |
|
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
| 837 |
|
ShapeMap%Shapes(st2)%bigL, LMAX, & |
| 838 |
|
plm_j, dlm_j) |
| 1028 |
|
|
| 1029 |
|
eps = sqrt(eps_i * eps_j) |
| 1030 |
|
|
| 1031 |
+ |
write(*,*) 'sigma, s, eps = ', sigma, s, eps |
| 1032 |
+ |
|
| 1033 |
|
depsdxi = eps_j * depsidx / (2.0d0 * eps) |
| 1034 |
|
depsdyi = eps_j * depsidy / (2.0d0 * eps) |
| 1035 |
|
depsdzi = eps_j * depsidz / (2.0d0 * eps) |
| 1045 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
| 1046 |
|
|
| 1047 |
|
rtdenom = rij-sigma+s |
| 1048 |
+ |
|
| 1049 |
+ |
write(*,*) 'rtdenom = ', rtdenom, ' sw = ', sw |
| 1050 |
|
rt = s / rtdenom |
| 1051 |
|
|
| 1052 |
+ |
write(*,*) 'john' , dsdxi, rt, drdxi, dsigmadxi, rtdenom |
| 1053 |
+ |
write(*,*) 'bigboot', dsduzj, rt, drduzj, dsigmaduzj, rtdenom |
| 1054 |
+ |
|
| 1055 |
+ |
|
| 1056 |
|
drtdxi = (dsdxi + rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
| 1057 |
|
drtdyi = (dsdyi + rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
| 1058 |
|
drtdzi = (dsdzi + rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
| 1083 |
|
#endif |
| 1084 |
|
endif |
| 1085 |
|
|
| 1086 |
+ |
write(*,*) 'drtdxi = ', drtdxi, drtdyi |
| 1087 |
+ |
write(*,*) 'depsdxi = ', depsdxi, depsdyi |
| 1088 |
+ |
|
| 1089 |
|
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
| 1090 |
|
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
| 1091 |
|
dvdzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzi + 4.0d0*depsdzi*rt126 |
| 1093 |
|
dvduyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyi + 4.0d0*depsduyi*rt126 |
| 1094 |
|
dvduzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzi + 4.0d0*depsduzi*rt126 |
| 1095 |
|
|
| 1096 |
+ |
write(*,*) 'drtduzj = ', drtduzj, depsduzj |
| 1097 |
+ |
|
| 1098 |
|
dvdxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxj + 4.0d0*depsdxj*rt126 |
| 1099 |
|
dvdyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyj + 4.0d0*depsdyj*rt126 |
| 1100 |
|
dvdzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzj + 4.0d0*depsdzj*rt126 |
| 1104 |
|
|
| 1105 |
|
! do the torques first since they are easy: |
| 1106 |
|
! remember that these are still in the body fixed axes |
| 1107 |
+ |
|
| 1108 |
+ |
write(*,*) 'dvdx = ', dvdxi, dvdyi, dvdzi |
| 1109 |
+ |
write(*,*) 'dvdx = ', dvdxj, dvdyj, dvdzj |
| 1110 |
+ |
write(*,*) 'dvdu = ', dvduxi, dvduyi, dvduzi |
| 1111 |
+ |
write(*,*) 'dvdu = ', dvduxj, dvduyj, dvduzj |
| 1112 |
|
|
| 1113 |
|
txi = dvduxi * sw |
| 1114 |
|
tyi = dvduyi * sw |
| 1219 |
|
|
| 1220 |
|
endif |
| 1221 |
|
|
| 1222 |
+ |
write(*,*) 'f1 = ', f(1,atom1), f(2,atom1), f(3,atom1) |
| 1223 |
+ |
write(*,*) 'f2 = ', f(1,atom2), f(2,atom2), f(3,atom2) |
| 1224 |
+ |
write(*,*) 't1 = ', t(1,atom1), t(2,atom1), t(3,atom1) |
| 1225 |
+ |
write(*,*) 't2 = ', t(1,atom2), t(2,atom2), t(3,atom2) |
| 1226 |
+ |
|
| 1227 |
+ |
|
| 1228 |
|
end subroutine do_shape_pair |
| 1229 |
|
|
| 1230 |
|
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
