| 55 |
|
implicit none |
| 56 |
|
|
| 57 |
|
PRIVATE |
| 58 |
< |
|
| 58 |
> |
|
| 59 |
|
INTEGER, PARAMETER:: CHEBYSHEV_TN = 1 |
| 60 |
|
INTEGER, PARAMETER:: CHEBYSHEV_UN = 2 |
| 61 |
|
INTEGER, PARAMETER:: LAGUERRE = 3 |
| 68 |
|
public :: do_shape_pair |
| 69 |
|
public :: newShapeType |
| 70 |
|
public :: complete_Shape_FF |
| 71 |
+ |
public :: destroyShapeTypes |
| 72 |
|
|
| 72 |
– |
|
| 73 |
|
type, private :: Shape |
| 74 |
|
integer :: atid |
| 75 |
|
integer :: nContactFuncs |
| 93 |
|
real ( kind = dp ) :: epsilon |
| 94 |
|
real ( kind = dp ) :: sigma |
| 95 |
|
end type Shape |
| 96 |
< |
|
| 96 |
> |
|
| 97 |
|
type, private :: ShapeList |
| 98 |
|
integer :: n_shapes = 0 |
| 99 |
|
integer :: currentShape = 0 |
| 100 |
|
type (Shape), pointer :: Shapes(:) => null() |
| 101 |
|
integer, pointer :: atidToShape(:) => null() |
| 102 |
|
end type ShapeList |
| 103 |
< |
|
| 103 |
> |
|
| 104 |
|
type(ShapeList), save :: ShapeMap |
| 105 |
|
|
| 106 |
|
integer :: lmax |
| 144 |
|
|
| 145 |
|
call getMatchingElementList(atypes, "is_Shape", .true., & |
| 146 |
|
nShapeTypes, MatchList) |
| 147 |
< |
|
| 147 |
> |
|
| 148 |
|
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
| 149 |
|
nLJTypes, MatchList) |
| 150 |
< |
|
| 150 |
> |
|
| 151 |
|
ShapeMap%n_shapes = nShapeTypes + nLJTypes |
| 152 |
< |
|
| 152 |
> |
|
| 153 |
|
allocate(ShapeMap%Shapes(nShapeTypes + nLJTypes)) |
| 154 |
< |
|
| 154 |
> |
|
| 155 |
|
ntypes = getSize(atypes) |
| 156 |
< |
|
| 156 |
> |
|
| 157 |
|
allocate(ShapeMap%atidToShape(0:ntypes)) |
| 158 |
|
end if |
| 159 |
< |
|
| 159 |
> |
|
| 160 |
|
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
| 161 |
|
current = ShapeMap%currentShape |
| 162 |
|
|
| 189 |
|
|
| 190 |
|
bigL = -1 |
| 191 |
|
bigM = -1 |
| 192 |
< |
|
| 192 |
> |
|
| 193 |
|
do j = 1, ShapeMap%Shapes(current)%nContactFuncs |
| 194 |
|
if (ShapeMap%Shapes(current)%ContactFuncLValue(j) .gt. bigL) then |
| 195 |
|
bigL = ShapeMap%Shapes(current)%ContactFuncLValue(j) |
| 227 |
|
type(Shape), intent(inout) :: myShape |
| 228 |
|
integer, intent(out) :: stat |
| 229 |
|
integer :: alloc_stat |
| 230 |
< |
|
| 230 |
> |
|
| 231 |
|
stat = 0 |
| 232 |
|
if (associated(myShape%contactFuncLValue)) then |
| 233 |
|
deallocate(myShape%contactFuncLValue) |
| 331 |
|
return |
| 332 |
|
|
| 333 |
|
end subroutine allocateShape |
| 334 |
< |
|
| 334 |
> |
|
| 335 |
|
subroutine complete_Shape_FF(status) |
| 336 |
|
integer :: status |
| 337 |
|
integer :: i, j, l, m, lm, function_type |
| 345 |
|
status = -1 |
| 346 |
|
return |
| 347 |
|
end if |
| 348 |
< |
|
| 348 |
> |
|
| 349 |
|
nAtypes = getSize(atypes) |
| 350 |
|
|
| 351 |
|
if (nAtypes == 0) then |
| 355 |
|
|
| 356 |
|
! atypes comes from c side |
| 357 |
|
do i = 0, nAtypes |
| 358 |
< |
|
| 358 |
> |
|
| 359 |
|
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
| 360 |
< |
|
| 360 |
> |
|
| 361 |
|
if (thisProperty) then |
| 362 |
< |
|
| 362 |
> |
|
| 363 |
|
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
| 364 |
|
current = ShapeMap%currentShape |
| 365 |
|
|
| 371 |
|
|
| 372 |
|
ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
| 373 |
|
ShapeMap%Shapes(current)%sigma = getSigma(thisIP) |
| 374 |
< |
|
| 374 |
> |
|
| 375 |
|
endif |
| 376 |
< |
|
| 376 |
> |
|
| 377 |
|
end do |
| 378 |
|
|
| 379 |
|
haveShapeMap = .true. |
| 380 |
< |
|
| 380 |
> |
|
| 381 |
|
end subroutine complete_Shape_FF |
| 382 |
< |
|
| 382 |
> |
|
| 383 |
|
subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 384 |
|
pot, A, f, t, do_pot) |
| 385 |
< |
|
| 385 |
> |
|
| 386 |
|
INTEGER, PARAMETER:: LMAX = 64 |
| 387 |
|
INTEGER, PARAMETER:: MMAX = 64 |
| 388 |
|
|
| 453 |
|
real (kind=dp) :: dsduxi, dsduyi, dsduzi |
| 454 |
|
real (kind=dp) :: dsdxj, dsdyj, dsdzj |
| 455 |
|
real (kind=dp) :: dsduxj, dsduyj, dsduzj |
| 456 |
< |
|
| 456 |
> |
|
| 457 |
|
real (kind=dp) :: depsdxi, depsdyi, depsdzi |
| 458 |
|
real (kind=dp) :: depsduxi, depsduyi, depsduzi |
| 459 |
|
real (kind=dp) :: depsdxj, depsdyj, depsdzj |
| 489 |
|
call handleError("calc_shape", "NO SHAPEMAP!!!!") |
| 490 |
|
return |
| 491 |
|
endif |
| 492 |
< |
|
| 492 |
> |
|
| 493 |
|
!! We assume that the rotation matrices have already been calculated |
| 494 |
|
!! and placed in the A array. |
| 495 |
|
|
| 496 |
|
r3 = r2*rij |
| 497 |
|
r5 = r3*r2 |
| 498 |
< |
|
| 498 |
> |
|
| 499 |
|
drdxi = -d(1) / rij |
| 500 |
|
drdyi = -d(2) / rij |
| 501 |
|
drdzi = -d(3) / rij |
| 503 |
|
drdxj = d(1) / rij |
| 504 |
|
drdyj = d(2) / rij |
| 505 |
|
drdzj = d(3) / rij |
| 506 |
< |
|
| 506 |
> |
|
| 507 |
|
! find the atom type id (atid) for each atom: |
| 508 |
|
#ifdef IS_MPI |
| 509 |
|
atid1 = atid_Row(atom1) |
| 545 |
|
#ifdef IS_MPI |
| 546 |
|
! rotate the inter-particle separation into the two different |
| 547 |
|
! body-fixed coordinate systems: |
| 548 |
< |
|
| 548 |
> |
|
| 549 |
|
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
| 550 |
|
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
| 551 |
|
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
| 552 |
< |
|
| 552 |
> |
|
| 553 |
|
#else |
| 554 |
|
! rotate the inter-particle separation into the two different |
| 555 |
|
! body-fixed coordinate systems: |
| 556 |
< |
|
| 556 |
> |
|
| 557 |
|
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
| 558 |
|
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
| 559 |
|
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
| 560 |
< |
|
| 560 |
> |
|
| 561 |
|
#endif |
| 562 |
|
|
| 563 |
|
xi2 = xi*xi |
| 601 |
|
dspidux = - (yi * xi2) / proji3 |
| 602 |
|
dspiduy = yi / proji - (yi2 * yi) / proji3 |
| 603 |
|
endif |
| 604 |
< |
|
| 604 |
> |
|
| 605 |
|
cpi = xi / proji |
| 606 |
|
dcpidz = 0.0d0 |
| 607 |
|
dcpiduz = 0.0d0 |
| 608 |
< |
|
| 608 |
> |
|
| 609 |
|
spi = yi / proji |
| 610 |
|
dspidz = 0.0d0 |
| 611 |
|
dspiduz = 0.0d0 |
| 618 |
|
CHEBYSHEV_TN, tm_i, dtm_i) |
| 619 |
|
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
| 620 |
|
CHEBYSHEV_UN, um_i, dum_i) |
| 621 |
< |
|
| 621 |
> |
|
| 622 |
|
sigma_i = 0.0d0 |
| 623 |
|
s_i = 0.0d0 |
| 624 |
|
eps_i = 0.0d0 |
| 673 |
|
Phunc * dlm_i(m,l) * dctidy |
| 674 |
|
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
| 675 |
|
Phunc * dlm_i(m,l) * dctidz |
| 676 |
< |
|
| 676 |
> |
|
| 677 |
|
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
| 678 |
|
Phunc * dlm_i(m,l) * dctidux |
| 679 |
|
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
| 688 |
|
m = ShapeMap%Shapes(st1)%RangeFuncMValue(lm) |
| 689 |
|
coeff = ShapeMap%Shapes(st1)%RangeFuncCoefficient(lm) |
| 690 |
|
function_type = ShapeMap%Shapes(st1)%RangeFunctionType(lm) |
| 691 |
< |
|
| 691 |
> |
|
| 692 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
| 693 |
|
Phunc = coeff * tm_i(m) |
| 694 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 708 |
|
endif |
| 709 |
|
|
| 710 |
|
s_i = s_i + plm_i(m,l)*Phunc |
| 711 |
< |
|
| 711 |
> |
|
| 712 |
|
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
| 713 |
|
Phunc * dlm_i(m,l) * dctidx |
| 714 |
|
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
| 715 |
|
Phunc * dlm_i(m,l) * dctidy |
| 716 |
|
dsidz = dsidz + plm_i(m,l)*dPhuncdZ + & |
| 717 |
|
Phunc * dlm_i(m,l) * dctidz |
| 718 |
< |
|
| 718 |
> |
|
| 719 |
|
dsidux = dsidux + plm_i(m,l)* dPhuncdUx + & |
| 720 |
|
Phunc * dlm_i(m,l) * dctidux |
| 721 |
|
dsiduy = dsiduy + plm_i(m,l)* dPhuncdUy + & |
| 724 |
|
Phunc * dlm_i(m,l) * dctiduz |
| 725 |
|
|
| 726 |
|
end do |
| 727 |
< |
|
| 727 |
> |
|
| 728 |
|
do lm = 1, ShapeMap%Shapes(st1)%nStrengthFuncs |
| 729 |
|
l = ShapeMap%Shapes(st1)%StrengthFuncLValue(lm) |
| 730 |
|
m = ShapeMap%Shapes(st1)%StrengthFuncMValue(lm) |
| 731 |
|
coeff = ShapeMap%Shapes(st1)%StrengthFuncCoefficient(lm) |
| 732 |
|
function_type = ShapeMap%Shapes(st1)%StrengthFunctionType(lm) |
| 733 |
< |
|
| 733 |
> |
|
| 734 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
| 735 |
|
Phunc = coeff * tm_i(m) |
| 736 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 750 |
|
endif |
| 751 |
|
|
| 752 |
|
eps_i = eps_i + plm_i(m,l)*Phunc |
| 753 |
< |
|
| 753 |
> |
|
| 754 |
|
depsidx = depsidx + plm_i(m,l)*dPhuncdX + & |
| 755 |
|
Phunc * dlm_i(m,l) * dctidx |
| 756 |
|
depsidy = depsidy + plm_i(m,l)*dPhuncdY + & |
| 757 |
|
Phunc * dlm_i(m,l) * dctidy |
| 758 |
|
depsidz = depsidz + plm_i(m,l)*dPhuncdZ + & |
| 759 |
|
Phunc * dlm_i(m,l) * dctidz |
| 760 |
< |
|
| 760 |
> |
|
| 761 |
|
depsidux = depsidux + plm_i(m,l)* dPhuncdUx + & |
| 762 |
|
Phunc * dlm_i(m,l) * dctidux |
| 763 |
|
depsiduy = depsiduy + plm_i(m,l)* dPhuncdUy + & |
| 768 |
|
end do |
| 769 |
|
|
| 770 |
|
endif |
| 771 |
– |
|
| 772 |
– |
! now do j: |
| 771 |
|
|
| 772 |
+ |
! now do j: |
| 773 |
+ |
|
| 774 |
|
if (ShapeMap%Shapes(st2)%isLJ) then |
| 775 |
|
sigma_j = ShapeMap%Shapes(st2)%sigma |
| 776 |
|
s_j = ShapeMap%Shapes(st2)%sigma |
| 794 |
|
depsjduy = 0.0d0 |
| 795 |
|
depsjduz = 0.0d0 |
| 796 |
|
else |
| 797 |
< |
|
| 797 |
> |
|
| 798 |
|
#ifdef IS_MPI |
| 799 |
|
! rotate the inter-particle separation into the two different |
| 800 |
|
! body-fixed coordinate systems: |
| 801 |
|
! negative sign because this is the vector from j to i: |
| 802 |
< |
|
| 802 |
> |
|
| 803 |
|
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
| 804 |
|
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
| 805 |
|
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
| 807 |
|
! rotate the inter-particle separation into the two different |
| 808 |
|
! body-fixed coordinate systems: |
| 809 |
|
! negative sign because this is the vector from j to i: |
| 810 |
< |
|
| 810 |
> |
|
| 811 |
|
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
| 812 |
|
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
| 813 |
|
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
| 814 |
|
#endif |
| 815 |
< |
|
| 815 |
> |
|
| 816 |
|
xj2 = xj*xj |
| 817 |
|
yj2 = yj*yj |
| 818 |
|
zj2 = zj*zj |
| 819 |
|
ctj = zj / rij |
| 820 |
< |
|
| 820 |
> |
|
| 821 |
|
if (ctj .gt. 1.0_dp) ctj = 1.0_dp |
| 822 |
|
if (ctj .lt. -1.0_dp) ctj = -1.0_dp |
| 823 |
|
|
| 827 |
|
dctjdux = - (zi * xj2) / r3 |
| 828 |
|
dctjduy = - (zj * yj2) / r3 |
| 829 |
|
dctjduz = zj / rij - (zj2 * zj) / r3 |
| 830 |
< |
|
| 830 |
> |
|
| 831 |
|
! this is an attempt to try to truncate the singularity when |
| 832 |
|
! sin(theta) is near 0.0: |
| 833 |
|
|
| 858 |
|
cpj = xj / projj |
| 859 |
|
dcpjdz = 0.0d0 |
| 860 |
|
dcpjduz = 0.0d0 |
| 861 |
< |
|
| 861 |
> |
|
| 862 |
|
spj = yj / projj |
| 863 |
|
dspjdz = 0.0d0 |
| 864 |
|
dspjduz = 0.0d0 |
| 869 |
|
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
| 870 |
|
ShapeMap%Shapes(st2)%bigL, LMAX, & |
| 871 |
|
plm_j, dlm_j) |
| 872 |
< |
|
| 872 |
> |
|
| 873 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
| 874 |
|
CHEBYSHEV_TN, tm_j, dtm_j) |
| 875 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
| 876 |
|
CHEBYSHEV_UN, um_j, dum_j) |
| 877 |
< |
|
| 877 |
> |
|
| 878 |
|
sigma_j = 0.0d0 |
| 879 |
|
s_j = 0.0d0 |
| 880 |
|
eps_j = 0.0d0 |
| 920 |
|
dPhuncdUy = coeff*(spj * dum_j(m-1)*dcpjduy + dspjduy *um_j(m-1)) |
| 921 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
| 922 |
|
endif |
| 923 |
< |
|
| 923 |
> |
|
| 924 |
|
sigma_j = sigma_j + plm_j(m,l)*Phunc |
| 925 |
< |
|
| 925 |
> |
|
| 926 |
|
dsigmajdx = dsigmajdx + plm_j(m,l)*dPhuncdX + & |
| 927 |
|
Phunc * dlm_j(m,l) * dctjdx |
| 928 |
|
dsigmajdy = dsigmajdy + plm_j(m,l)*dPhuncdY + & |
| 929 |
|
Phunc * dlm_j(m,l) * dctjdy |
| 930 |
|
dsigmajdz = dsigmajdz + plm_j(m,l)*dPhuncdZ + & |
| 931 |
|
Phunc * dlm_j(m,l) * dctjdz |
| 932 |
< |
|
| 932 |
> |
|
| 933 |
|
dsigmajdux = dsigmajdux + plm_j(m,l)* dPhuncdUx + & |
| 934 |
|
Phunc * dlm_j(m,l) * dctjdux |
| 935 |
|
dsigmajduy = dsigmajduy + plm_j(m,l)* dPhuncdUy + & |
| 964 |
|
endif |
| 965 |
|
|
| 966 |
|
s_j = s_j + plm_j(m,l)*Phunc |
| 967 |
< |
|
| 967 |
> |
|
| 968 |
|
dsjdx = dsjdx + plm_j(m,l)*dPhuncdX + & |
| 969 |
|
Phunc * dlm_j(m,l) * dctjdx |
| 970 |
|
dsjdy = dsjdy + plm_j(m,l)*dPhuncdY + & |
| 971 |
|
Phunc * dlm_j(m,l) * dctjdy |
| 972 |
|
dsjdz = dsjdz + plm_j(m,l)*dPhuncdZ + & |
| 973 |
|
Phunc * dlm_j(m,l) * dctjdz |
| 974 |
< |
|
| 974 |
> |
|
| 975 |
|
dsjdux = dsjdux + plm_j(m,l)* dPhuncdUx + & |
| 976 |
|
Phunc * dlm_j(m,l) * dctjdux |
| 977 |
|
dsjduy = dsjduy + plm_j(m,l)* dPhuncdUy + & |
| 1008 |
|
write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
| 1009 |
|
|
| 1010 |
|
eps_j = eps_j + plm_j(m,l)*Phunc |
| 1011 |
< |
|
| 1011 |
> |
|
| 1012 |
|
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
| 1013 |
|
Phunc * dlm_j(m,l) * dctjdx |
| 1014 |
|
depsjdy = depsjdy + plm_j(m,l)*dPhuncdY + & |
| 1015 |
|
Phunc * dlm_j(m,l) * dctjdy |
| 1016 |
|
depsjdz = depsjdz + plm_j(m,l)*dPhuncdZ + & |
| 1017 |
|
Phunc * dlm_j(m,l) * dctjdz |
| 1018 |
< |
|
| 1018 |
> |
|
| 1019 |
|
depsjdux = depsjdux + plm_j(m,l)* dPhuncdUx + & |
| 1020 |
|
Phunc * dlm_j(m,l) * dctjdux |
| 1021 |
|
depsjduy = depsjduy + plm_j(m,l)* dPhuncdUy + & |
| 1076 |
|
depsduxj = eps_i * depsjdux / (2.0d0 * eps) |
| 1077 |
|
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
| 1078 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
| 1079 |
< |
|
| 1079 |
> |
|
| 1080 |
|
!!$ write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
| 1081 |
|
!!$ write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
| 1082 |
|
!!$ |
| 1100 |
|
drtduxj = (dsduxj + rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
| 1101 |
|
drtduyj = (dsduyj + rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
| 1102 |
|
drtduzj = (dsduzj + rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
| 1103 |
< |
|
| 1103 |
> |
|
| 1104 |
|
rt2 = rt*rt |
| 1105 |
|
rt3 = rt2*rt |
| 1106 |
|
rt5 = rt2*rt3 |
| 1122 |
|
endif |
| 1123 |
|
|
| 1124 |
|
!!$ write(*,*) 'drtdu, depsdu = ', drtduxi, depsduxi |
| 1125 |
< |
|
| 1125 |
> |
|
| 1126 |
|
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
| 1127 |
|
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
| 1128 |
|
dvdzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzi + 4.0d0*depsdzi*rt126 |
| 1160 |
|
!!$ txj = dvduxj * sw |
| 1161 |
|
!!$ tyj = dvduyj * sw |
| 1162 |
|
!!$ tzj = dvduzj * sw |
| 1163 |
< |
|
| 1163 |
> |
|
| 1164 |
|
write(*,*) 't1 = ', txi, tyi, tzi |
| 1165 |
|
write(*,*) 't2 = ', txj, tyj, tzj |
| 1166 |
|
|
| 1167 |
|
! go back to lab frame using transpose of rotation matrix: |
| 1168 |
< |
|
| 1168 |
> |
|
| 1169 |
|
#ifdef IS_MPI |
| 1170 |
|
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
| 1171 |
|
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
| 1173 |
|
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
| 1174 |
|
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
| 1175 |
|
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
| 1176 |
< |
|
| 1176 |
> |
|
| 1177 |
|
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
| 1178 |
|
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
| 1179 |
|
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
| 1180 |
< |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
| 1180 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
| 1181 |
|
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
| 1182 |
|
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
| 1183 |
|
#else |
| 1184 |
|
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
| 1185 |
|
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
| 1186 |
|
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
| 1187 |
< |
|
| 1187 |
> |
|
| 1188 |
|
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
| 1189 |
|
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
| 1190 |
|
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
| 1191 |
|
#endif |
| 1192 |
|
! Now, on to the forces: |
| 1193 |
< |
|
| 1193 |
> |
|
| 1194 |
|
! first rotate the i terms back into the lab frame: |
| 1195 |
< |
|
| 1195 |
> |
|
| 1196 |
|
fxi = dvdxi * sw |
| 1197 |
|
fyi = dvdyi * sw |
| 1198 |
|
fzi = dvdzi * sw |
| 1213 |
|
fxii = a(1,atom1)*fxi + a(4,atom1)*fyi + a(7,atom1)*fzi |
| 1214 |
|
fyii = a(2,atom1)*fxi + a(5,atom1)*fyi + a(8,atom1)*fzi |
| 1215 |
|
fzii = a(3,atom1)*fxi + a(6,atom1)*fyi + a(9,atom1)*fzi |
| 1216 |
< |
|
| 1216 |
> |
|
| 1217 |
|
fxjj = a(1,atom2)*fxj + a(4,atom2)*fyj + a(7,atom2)*fzj |
| 1218 |
|
fyjj = a(2,atom2)*fxj + a(5,atom2)*fyj + a(8,atom2)*fzj |
| 1219 |
|
fzjj = a(3,atom2)*fxj + a(6,atom2)*fyj + a(9,atom2)*fzj |
| 1222 |
|
fxij = -fxii |
| 1223 |
|
fyij = -fyii |
| 1224 |
|
fzij = -fzii |
| 1225 |
< |
|
| 1225 |
> |
|
| 1226 |
|
fxji = -fxjj |
| 1227 |
|
fyji = -fyjj |
| 1228 |
|
fzji = -fzjj |
| 1235 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
| 1236 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
| 1237 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
| 1238 |
< |
|
| 1238 |
> |
|
| 1239 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
| 1240 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
| 1241 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
| 1243 |
|
f(1,atom1) = f(1,atom1) + fxradial |
| 1244 |
|
f(2,atom1) = f(2,atom1) + fyradial |
| 1245 |
|
f(3,atom1) = f(3,atom1) + fzradial |
| 1246 |
< |
|
| 1246 |
> |
|
| 1247 |
|
f(1,atom2) = f(1,atom2) - fxradial |
| 1248 |
|
f(2,atom2) = f(2,atom2) - fyradial |
| 1249 |
|
f(3,atom2) = f(3,atom2) - fzradial |
| 1256 |
|
id1 = atom1 |
| 1257 |
|
id2 = atom2 |
| 1258 |
|
#endif |
| 1259 |
< |
|
| 1259 |
> |
|
| 1260 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 1261 |
< |
|
| 1261 |
> |
|
| 1262 |
|
fpair(1) = fpair(1) + fxradial |
| 1263 |
|
fpair(2) = fpair(2) + fyradial |
| 1264 |
|
fpair(3) = fpair(3) + fzradial |
| 1265 |
< |
|
| 1265 |
> |
|
| 1266 |
|
endif |
| 1267 |
|
|
| 1268 |
|
end subroutine do_shape_pair |
| 1269 |
< |
|
| 1269 |
> |
|
| 1270 |
|
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
| 1271 |
|
|
| 1272 |
|
! Purpose: Compute the associated Legendre functions |
| 1284 |
|
! |
| 1285 |
|
! The original Fortran77 codes can be found here: |
| 1286 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
| 1287 |
< |
|
| 1287 |
> |
|
| 1288 |
|
real (kind=dp), intent(in) :: x |
| 1289 |
|
integer, intent(in) :: l, m, lmax |
| 1290 |
|
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
| 1301 |
|
|
| 1302 |
|
! start with 0,0: |
| 1303 |
|
PLM(0,0) = 1.0D0 |
| 1304 |
< |
|
| 1304 |
> |
|
| 1305 |
|
! x = +/- 1 functions are easy: |
| 1306 |
|
IF (abs(X).EQ.1.0D0) THEN |
| 1307 |
|
DO I = 1, m |
| 1356 |
|
|
| 1357 |
|
|
| 1358 |
|
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
| 1359 |
< |
|
| 1359 |
> |
|
| 1360 |
|
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
| 1361 |
|
! or Ln(x) or Hn(x), and their derivatives |
| 1362 |
|
! Input : function_type --- Function code |
| 1375 |
|
! |
| 1376 |
|
! The original Fortran77 codes can be found here: |
| 1377 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
| 1378 |
< |
|
| 1378 |
> |
|
| 1379 |
|
real(kind=8), intent(in) :: x |
| 1380 |
|
integer, intent(in):: m, mmax |
| 1381 |
|
integer, intent(in):: function_type |
| 1382 |
|
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
| 1383 |
< |
|
| 1383 |
> |
|
| 1384 |
|
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
| 1385 |
|
integer :: k |
| 1386 |
|
|
| 1426 |
|
|
| 1427 |
|
|
| 1428 |
|
RETURN |
| 1429 |
< |
|
| 1429 |
> |
|
| 1430 |
|
end subroutine Orthogonal_Polynomial |
| 1431 |
– |
|
| 1432 |
– |
end module shapes |
| 1431 |
|
|
| 1432 |
< |
subroutine makeShape(nContactFuncs, ContactFuncLValue, & |
| 1433 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
| 1436 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
| 1437 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
| 1438 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
| 1439 |
< |
myATID, status) |
| 1432 |
> |
subroutine deallocateShapes(this) |
| 1433 |
> |
type(Shape), pointer :: this |
| 1434 |
|
|
| 1435 |
< |
use definitions |
| 1436 |
< |
use shapes, only: newShapeType |
| 1437 |
< |
|
| 1438 |
< |
integer :: nContactFuncs |
| 1445 |
< |
integer :: nRangeFuncs |
| 1446 |
< |
integer :: nStrengthFuncs |
| 1447 |
< |
integer :: status |
| 1448 |
< |
integer :: myATID |
| 1449 |
< |
|
| 1450 |
< |
integer, dimension(nContactFuncs) :: ContactFuncLValue |
| 1451 |
< |
integer, dimension(nContactFuncs) :: ContactFuncMValue |
| 1452 |
< |
integer, dimension(nContactFuncs) :: ContactFunctionType |
| 1453 |
< |
real(kind=dp), dimension(nContactFuncs) :: ContactFuncCoefficient |
| 1454 |
< |
integer, dimension(nRangeFuncs) :: RangeFuncLValue |
| 1455 |
< |
integer, dimension(nRangeFuncs) :: RangeFuncMValue |
| 1456 |
< |
integer, dimension(nRangeFuncs) :: RangeFunctionType |
| 1457 |
< |
real(kind=dp), dimension(nRangeFuncs) :: RangeFuncCoefficient |
| 1458 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFuncLValue |
| 1459 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFuncMValue |
| 1460 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFunctionType |
| 1461 |
< |
real(kind=dp), dimension(nStrengthFuncs) :: StrengthFuncCoefficient |
| 1462 |
< |
|
| 1463 |
< |
call newShapeType(nContactFuncs, ContactFuncLValue, & |
| 1464 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
| 1465 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
| 1466 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
| 1467 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
| 1468 |
< |
myATID, status) |
| 1435 |
> |
if (associated( this%ContactFuncLValue)) then |
| 1436 |
> |
deallocate(this%ContactFuncLValue) |
| 1437 |
> |
this%ContactFuncLValue => null() |
| 1438 |
> |
end if |
| 1439 |
|
|
| 1440 |
< |
return |
| 1441 |
< |
end subroutine makeShape |
| 1440 |
> |
if (associated( this%ContactFuncMValue)) then |
| 1441 |
> |
deallocate( this%ContactFuncMValue) |
| 1442 |
> |
this%ContactFuncMValue => null() |
| 1443 |
> |
end if |
| 1444 |
> |
if (associated( this%ContactFunctionType)) then |
| 1445 |
> |
deallocate(this%ContactFunctionType) |
| 1446 |
> |
this%ContactFunctionType => null() |
| 1447 |
> |
end if |
| 1448 |
|
|
| 1449 |
< |
subroutine completeShapeFF(status) |
| 1449 |
> |
if (associated( this%ContactFuncCoefficient)) then |
| 1450 |
> |
deallocate(this%ContactFuncCoefficient) |
| 1451 |
> |
this%ContactFuncCoefficient => null() |
| 1452 |
> |
end if |
| 1453 |
|
|
| 1454 |
< |
use shapes, only: complete_Shape_FF |
| 1454 |
> |
if (associated( this%RangeFuncLValue)) then |
| 1455 |
> |
deallocate(this%RangeFuncLValue) |
| 1456 |
> |
this%RangeFuncLValue => null() |
| 1457 |
> |
end if |
| 1458 |
> |
if (associated( this%RangeFuncMValue)) then |
| 1459 |
> |
deallocate( this%RangeFuncMValue) |
| 1460 |
> |
this%RangeFuncMValue => null() |
| 1461 |
> |
end if |
| 1462 |
|
|
| 1463 |
< |
integer, intent(out) :: status |
| 1464 |
< |
integer :: myStatus |
| 1463 |
> |
if (associated( this%RangeFunctionType)) then |
| 1464 |
> |
deallocate( this%RangeFunctionType) |
| 1465 |
> |
this%RangeFunctionType => null() |
| 1466 |
> |
end if |
| 1467 |
> |
if (associated( this%RangeFuncCoefficient)) then |
| 1468 |
> |
deallocate(this%RangeFuncCoefficient) |
| 1469 |
> |
this%RangeFuncCoefficient => null() |
| 1470 |
> |
end if |
| 1471 |
|
|
| 1472 |
< |
myStatus = 0 |
| 1472 |
> |
if (associated( this%StrengthFuncLValue)) then |
| 1473 |
> |
deallocate(this%StrengthFuncLValue) |
| 1474 |
> |
this%StrengthFuncLValue => null() |
| 1475 |
> |
end if |
| 1476 |
|
|
| 1477 |
< |
call complete_Shape_FF(myStatus) |
| 1477 |
> |
if (associated( this%StrengthFuncMValue )) then |
| 1478 |
> |
deallocate(this%StrengthFuncMValue) |
| 1479 |
> |
this%StrengthFuncMValue => null() |
| 1480 |
> |
end if |
| 1481 |
|
|
| 1482 |
< |
status = myStatus |
| 1482 |
> |
if(associated( this%StrengthFunctionType)) then |
| 1483 |
> |
deallocate(this%StrengthFunctionType) |
| 1484 |
> |
this%StrengthFunctionType => null() |
| 1485 |
> |
end if |
| 1486 |
> |
if (associated( this%StrengthFuncCoefficient )) then |
| 1487 |
> |
deallocate(this%StrengthFuncCoefficient) |
| 1488 |
> |
this%StrengthFuncCoefficient => null() |
| 1489 |
> |
end if |
| 1490 |
> |
end subroutine deallocateShapes |
| 1491 |
|
|
| 1492 |
< |
return |
| 1493 |
< |
end subroutine completeShapeFF |
| 1492 |
> |
subroutine destroyShapeTypes |
| 1493 |
> |
integer :: i |
| 1494 |
> |
type(Shape), pointer :: thisShape |
| 1495 |
|
|
| 1496 |
+ |
! First walk through and kill the shape |
| 1497 |
+ |
do i = 1,ShapeMap%n_shapes |
| 1498 |
+ |
thisShape => ShapeMap%Shapes(i) |
| 1499 |
+ |
call deallocateShapes(thisShape) |
| 1500 |
+ |
end do |
| 1501 |
+ |
|
| 1502 |
+ |
! set shape map to starting values |
| 1503 |
+ |
ShapeMap%n_shapes = 0 |
| 1504 |
+ |
ShapeMap%currentShape = 0 |
| 1505 |
+ |
|
| 1506 |
+ |
if (associated(ShapeMap%Shapes)) then |
| 1507 |
+ |
deallocate(ShapeMap%Shapes) |
| 1508 |
+ |
ShapeMap%Shapes => null() |
| 1509 |
+ |
end if |
| 1510 |
+ |
|
| 1511 |
+ |
if (associated(ShapeMap%atidToShape)) then |
| 1512 |
+ |
deallocate(ShapeMap%atidToShape) |
| 1513 |
+ |
ShapeMap%atidToShape => null() |
| 1514 |
+ |
end if |
| 1515 |
+ |
|
| 1516 |
+ |
|
| 1517 |
+ |
end subroutine destroyShapeTypes |
| 1518 |
+ |
|
| 1519 |
+ |
|
| 1520 |
+ |
end module shapes |
