| 348 |
|
real (kind=dp), intent(inout) :: rij, r2 |
| 349 |
|
real (kind=dp), dimension(3), intent(in) :: d |
| 350 |
|
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 351 |
< |
real (kind=dp) :: pot, vpair, sw |
| 351 |
> |
real (kind=dp) :: pot, vpair, sw, dswdr |
| 352 |
|
real (kind=dp), dimension(9,nLocal) :: A |
| 353 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 354 |
|
real (kind=dp), dimension(3,nLocal) :: t |
| 359 |
|
integer :: l, m, lm, id1, id2, localError, function_type |
| 360 |
|
real (kind=dp) :: sigma_i, s_i, eps_i, sigma_j, s_j, eps_j |
| 361 |
|
real (kind=dp) :: coeff |
| 362 |
+ |
real (kind=dp) :: pot_temp |
| 363 |
|
|
| 364 |
|
real (kind=dp) :: dsigmaidx, dsigmaidy, dsigmaidz |
| 365 |
|
real (kind=dp) :: dsigmaidux, dsigmaiduy, dsigmaiduz |
| 378 |
|
|
| 379 |
|
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
| 380 |
|
|
| 381 |
+ |
real (kind=dp) :: sti2, stj2 |
| 382 |
+ |
|
| 383 |
|
real (kind=dp) :: proji, proji3, projj, projj3 |
| 384 |
|
real (kind=dp) :: cti, ctj, cpi, cpj, spi, spj |
| 385 |
|
real (kind=dp) :: Phunc, sigma, s, eps, rtdenom, rt |
| 520 |
|
|
| 521 |
|
xi2 = xi*xi |
| 522 |
|
yi2 = yi*yi |
| 523 |
< |
zi2 = zi*zi |
| 521 |
< |
|
| 522 |
< |
proji = sqrt(xi2 + yi2) |
| 523 |
< |
proji3 = proji*proji*proji |
| 524 |
< |
|
| 523 |
> |
zi2 = zi*zi |
| 524 |
|
cti = zi / rij |
| 525 |
+ |
|
| 526 |
+ |
if (cti .gt. 1.0_dp) cti = 1.0_dp |
| 527 |
+ |
if (cti .lt. -1.0_dp) cti = -1.0_dp |
| 528 |
|
|
| 529 |
|
dctidx = - zi * xi / r3 |
| 530 |
|
dctidy = - zi * yi / r3 |
| 531 |
|
dctidz = 1.0d0 / rij - zi2 / r3 |
| 532 |
< |
dctidux = yi / rij |
| 533 |
< |
dctiduy = -xi / rij |
| 534 |
< |
dctiduz = 0.0d0 |
| 532 |
> |
dctidux = - (zi * xi2) / r3 |
| 533 |
> |
dctiduy = - (zi * yi2) / r3 |
| 534 |
> |
dctiduz = zi / rij - (zi2 * zi) / r3 |
| 535 |
> |
|
| 536 |
> |
! this is an attempt to try to truncate the singularity when |
| 537 |
> |
! sin(theta) is near 0.0: |
| 538 |
> |
|
| 539 |
> |
sti2 = 1.0_dp - cti*cti |
| 540 |
> |
if (dabs(sti2) .lt. 1.0d-12) then |
| 541 |
> |
proji = sqrt(rij * 1.0d-12) |
| 542 |
> |
dcpidx = 1.0d0 / proji |
| 543 |
> |
dcpidy = 0.0d0 |
| 544 |
> |
dcpidux = xi / proji |
| 545 |
> |
dcpiduy = 0.0d0 |
| 546 |
> |
dspidx = 0.0d0 |
| 547 |
> |
dspidy = 1.0d0 / proji |
| 548 |
> |
dspidux = 0.0d0 |
| 549 |
> |
dspiduy = yi / proji |
| 550 |
> |
else |
| 551 |
> |
proji = sqrt(xi2 + yi2) |
| 552 |
> |
proji3 = proji*proji*proji |
| 553 |
> |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
| 554 |
> |
dcpidy = - xi * yi / proji3 |
| 555 |
> |
dcpidux = xi / proji - (xi2 * xi) / proji3 |
| 556 |
> |
dcpiduy = - (xi * yi2) / proji3 |
| 557 |
> |
dspidx = - xi * yi / proji3 |
| 558 |
> |
dspidy = 1.0d0 / proji - yi2 / proji3 |
| 559 |
> |
dspidux = - (yi * xi2) / proji3 |
| 560 |
> |
dspiduy = yi / proji - (yi2 * yi) / proji3 |
| 561 |
> |
endif |
| 562 |
|
|
| 563 |
|
cpi = xi / proji |
| 535 |
– |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
| 536 |
– |
dcpidy = - xi * yi / proji3 |
| 564 |
|
dcpidz = 0.0d0 |
| 565 |
< |
dcpidux = xi * yi * zi / proji3 |
| 539 |
< |
dcpiduy = -zi * (1.0d0 / proji - xi2 / proji3) |
| 540 |
< |
dcpiduz = -yi * (1.0d0 / proji - xi2 / proji3) - (xi2 * yi / proji3) |
| 565 |
> |
dcpiduz = 0.0d0 |
| 566 |
|
|
| 567 |
|
spi = yi / proji |
| 543 |
– |
dspidx = - xi * yi / proji3 |
| 544 |
– |
dspidy = 1.0d0 / proji - yi2 / proji3 |
| 568 |
|
dspidz = 0.0d0 |
| 569 |
< |
dspidux = -zi * (1.0d0 / proji - yi2 / proji3) |
| 547 |
< |
dspiduy = xi * yi * zi / proji3 |
| 548 |
< |
dspiduz = xi * (1.0d0 / proji - yi2 / proji3) + (xi * yi2 / proji3) |
| 569 |
> |
dspiduz = 0.0d0 |
| 570 |
|
|
| 571 |
|
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
| 572 |
|
ShapeMap%Shapes(st1)%bigL, LMAX, & |
| 774 |
|
xj2 = xj*xj |
| 775 |
|
yj2 = yj*yj |
| 776 |
|
zj2 = zj*zj |
| 756 |
– |
|
| 757 |
– |
projj = sqrt(xj2 + yj2) |
| 758 |
– |
projj3 = projj*projj*projj |
| 759 |
– |
|
| 777 |
|
ctj = zj / rij |
| 778 |
+ |
|
| 779 |
+ |
if (ctj .gt. 1.0_dp) ctj = 1.0_dp |
| 780 |
+ |
if (ctj .lt. -1.0_dp) ctj = -1.0_dp |
| 781 |
+ |
|
| 782 |
|
dctjdx = - zj * xj / r3 |
| 783 |
|
dctjdy = - zj * yj / r3 |
| 784 |
|
dctjdz = 1.0d0 / rij - zj2 / r3 |
| 785 |
< |
dctjdux = yj / rij |
| 786 |
< |
dctjduy = -xj / rij |
| 787 |
< |
dctjduz = 0.0d0 |
| 785 |
> |
dctjdux = - (zi * xj2) / r3 |
| 786 |
> |
dctjduy = - (zj * yj2) / r3 |
| 787 |
> |
dctjduz = zj / rij - (zj2 * zj) / r3 |
| 788 |
|
|
| 789 |
< |
cpj = xj / projj |
| 790 |
< |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
| 791 |
< |
dcpjdy = - xj * yj / projj3 |
| 789 |
> |
! this is an attempt to try to truncate the singularity when |
| 790 |
> |
! sin(theta) is near 0.0: |
| 791 |
> |
|
| 792 |
> |
stj2 = 1.0_dp - ctj*ctj |
| 793 |
> |
if (dabs(stj2) .lt. 1.0d-12) then |
| 794 |
> |
projj = sqrt(rij * 1.0d-12) |
| 795 |
> |
dcpjdx = 1.0d0 / projj |
| 796 |
> |
dcpjdy = 0.0d0 |
| 797 |
> |
dcpjdux = xj / projj |
| 798 |
> |
dcpjduy = 0.0d0 |
| 799 |
> |
dspjdx = 0.0d0 |
| 800 |
> |
dspjdy = 1.0d0 / projj |
| 801 |
> |
dspjdux = 0.0d0 |
| 802 |
> |
dspjduy = yj / projj |
| 803 |
> |
else |
| 804 |
> |
projj = sqrt(xj2 + yj2) |
| 805 |
> |
projj3 = projj*projj*projj |
| 806 |
> |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
| 807 |
> |
dcpjdy = - xj * yj / projj3 |
| 808 |
> |
dcpjdux = xj / projj - (xj2 * xj) / projj3 |
| 809 |
> |
dcpjduy = - (xj * yj2) / projj3 |
| 810 |
> |
dspjdx = - xj * yj / projj3 |
| 811 |
> |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
| 812 |
> |
dspjdux = - (yj * xj2) / projj3 |
| 813 |
> |
dspjduy = yj / projj - (yj2 * yj) / projj3 |
| 814 |
> |
endif |
| 815 |
> |
|
| 816 |
> |
cpj = xj / projj |
| 817 |
|
dcpjdz = 0.0d0 |
| 818 |
< |
dcpjdux = xj * yj * zj / projj3 |
| 773 |
< |
dcpjduy = -zj * (1.0d0 / projj - xj2 / projj3) |
| 774 |
< |
dcpjduz = -yj * (1.0d0 / projj - xj2 / projj3) - (xj2 * yj / projj3) |
| 818 |
> |
dcpjduz = 0.0d0 |
| 819 |
|
|
| 820 |
|
spj = yj / projj |
| 777 |
– |
dspjdx = - xj * yj / projj3 |
| 778 |
– |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
| 821 |
|
dspjdz = 0.0d0 |
| 822 |
< |
dspjdux = -zj * (1.0d0 / projj - yj2 / projj3) |
| 823 |
< |
dspjduy = xj * yj * zj / projj3 |
| 824 |
< |
dspjduz = xj * (1.0d0 / projj - yi2 / projj3) + (xj * yj2 / projj3) |
| 825 |
< |
|
| 822 |
> |
dspjduz = 0.0d0 |
| 823 |
> |
|
| 824 |
> |
|
| 825 |
> |
write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
| 826 |
> |
write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
| 827 |
|
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
| 828 |
|
ShapeMap%Shapes(st2)%bigL, LMAX, & |
| 829 |
|
plm_j, dlm_j) |
| 963 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
| 964 |
|
endif |
| 965 |
|
|
| 966 |
+ |
write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
| 967 |
+ |
|
| 968 |
|
eps_j = eps_j + plm_j(m,l)*Phunc |
| 969 |
|
|
| 970 |
|
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
| 1035 |
|
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
| 1036 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
| 1037 |
|
|
| 1038 |
+ |
!!$ write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
| 1039 |
+ |
!!$ write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
| 1040 |
+ |
!!$ |
| 1041 |
+ |
!!$ write(*,*) 'depsdui = ', depsduxi, depsduyi, depsduzi |
| 1042 |
+ |
!!$ write(*,*) 'depsduj = ', depsduxj, depsduyj, depsduzj |
| 1043 |
+ |
!!$ |
| 1044 |
+ |
!!$ write(*,*) 's, sig, eps = ', s, sigma, eps |
| 1045 |
+ |
|
| 1046 |
|
rtdenom = rij-sigma+s |
| 1047 |
|
rt = s / rtdenom |
| 1048 |
|
|
| 1067 |
|
rt12 = rt6*rt6 |
| 1068 |
|
rt126 = rt12 - rt6 |
| 1069 |
|
|
| 1070 |
+ |
pot_temp = 4.0d0 * eps * rt126 |
| 1071 |
+ |
|
| 1072 |
+ |
vpair = vpair + pot_temp |
| 1073 |
|
if (do_pot) then |
| 1074 |
|
#ifdef IS_MPI |
| 1075 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*rt126*sw |
| 1076 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*rt126*sw |
| 1075 |
> |
pot_row(atom1) = pot_row(atom1) + 0.5d0*pot_temp*sw |
| 1076 |
> |
pot_col(atom2) = pot_col(atom2) + 0.5d0*pot_temp*sw |
| 1077 |
|
#else |
| 1078 |
< |
pot = pot + 4.0d0*eps*rt126*sw |
| 1078 |
> |
pot = pot + pot_temp*sw |
| 1079 |
|
#endif |
| 1080 |
|
endif |
| 1081 |
+ |
|
| 1082 |
+ |
!!$ write(*,*) 'drtdu, depsdu = ', drtduxi, depsduxi |
| 1083 |
|
|
| 1084 |
|
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
| 1085 |
|
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
| 1098 |
|
! do the torques first since they are easy: |
| 1099 |
|
! remember that these are still in the body fixed axes |
| 1100 |
|
|
| 1043 |
– |
txi = dvduxi * sw |
| 1044 |
– |
tyi = dvduyi * sw |
| 1045 |
– |
tzi = dvduzi * sw |
| 1101 |
|
|
| 1102 |
< |
txj = dvduxj * sw |
| 1103 |
< |
tyj = dvduyj * sw |
| 1104 |
< |
tzj = dvduzj * sw |
| 1102 |
> |
!!$ write(*,*) 'sw = ', sw |
| 1103 |
> |
!!$ write(*,*) 'dvdu1 = ', dvduxi, dvduyi, dvduzi |
| 1104 |
> |
!!$ write(*,*) 'dvdu2 = ', dvduxj, dvduyj, dvduzj |
| 1105 |
> |
!!$ |
| 1106 |
> |
txi = (dvduzi - dvduyi) * sw |
| 1107 |
> |
tyi = (dvduxi - dvduzi) * sw |
| 1108 |
> |
tzi = (dvduyi - dvduxi) * sw |
| 1109 |
> |
|
| 1110 |
> |
txj = (dvduzj - dvduyj) * sw |
| 1111 |
> |
tyj = (dvduxj - dvduzj) * sw |
| 1112 |
> |
tzj = (dvduyj - dvduxj) * sw |
| 1113 |
|
|
| 1114 |
+ |
!!$ txi = -dvduxi * sw |
| 1115 |
+ |
!!$ tyi = -dvduyi * sw |
| 1116 |
+ |
!!$ tzi = -dvduzi * sw |
| 1117 |
+ |
!!$ |
| 1118 |
+ |
!!$ txj = dvduxj * sw |
| 1119 |
+ |
!!$ tyj = dvduyj * sw |
| 1120 |
+ |
!!$ tzj = dvduzj * sw |
| 1121 |
+ |
|
| 1122 |
+ |
write(*,*) 't1 = ', txi, tyi, tzi |
| 1123 |
+ |
write(*,*) 't2 = ', txj, tyj, tzj |
| 1124 |
+ |
|
| 1125 |
|
! go back to lab frame using transpose of rotation matrix: |
| 1126 |
|
|
| 1127 |
|
#ifdef IS_MPI |
| 1185 |
|
fyji = -fyjj |
| 1186 |
|
fzji = -fzjj |
| 1187 |
|
|
| 1188 |
< |
fxradial = fxii + fxji |
| 1189 |
< |
fyradial = fyii + fyji |
| 1190 |
< |
fzradial = fzii + fzji |
| 1188 |
> |
fxradial = 0.5_dp * (fxii + fxji) |
| 1189 |
> |
fyradial = 0.5_dp * (fyii + fyji) |
| 1190 |
> |
fzradial = 0.5_dp * (fzii + fzji) |
| 1191 |
|
|
| 1192 |
|
#ifdef IS_MPI |
| 1193 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
| 1222 |
|
fpair(3) = fpair(3) + fzradial |
| 1223 |
|
|
| 1224 |
|
endif |
| 1225 |
< |
|
| 1225 |
> |
|
| 1226 |
|
end subroutine do_shape_pair |
| 1227 |
|
|
| 1228 |
|
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
