| 55 |
|
implicit none |
| 56 |
|
|
| 57 |
|
PRIVATE |
| 58 |
< |
|
| 58 |
> |
#define __FORTRAN90 |
| 59 |
> |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 60 |
|
INTEGER, PARAMETER:: CHEBYSHEV_TN = 1 |
| 61 |
|
INTEGER, PARAMETER:: CHEBYSHEV_UN = 2 |
| 62 |
|
INTEGER, PARAMETER:: LAGUERRE = 3 |
| 70 |
|
public :: newShapeType |
| 71 |
|
public :: complete_Shape_FF |
| 72 |
|
public :: destroyShapeTypes |
| 73 |
+ |
public :: getShapeCut |
| 74 |
|
|
| 75 |
|
type, private :: Shape |
| 76 |
|
integer :: atid |
| 99 |
|
type, private :: ShapeList |
| 100 |
|
integer :: n_shapes = 0 |
| 101 |
|
integer :: currentShape = 0 |
| 102 |
< |
type (Shape), pointer :: Shapes(:) => null() |
| 103 |
< |
integer, pointer :: atidToShape(:) => null() |
| 102 |
> |
type(Shape), pointer :: Shapes(:) => null() |
| 103 |
> |
integer, pointer :: atidToShape(:) => null() |
| 104 |
|
end type ShapeList |
| 105 |
< |
|
| 105 |
> |
|
| 106 |
|
type(ShapeList), save :: ShapeMap |
| 107 |
< |
|
| 107 |
> |
|
| 108 |
|
integer :: lmax |
| 109 |
< |
|
| 109 |
> |
|
| 110 |
|
contains |
| 111 |
< |
|
| 111 |
> |
|
| 112 |
|
subroutine newShapeType(nContactFuncs, ContactFuncLValue, & |
| 113 |
|
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
| 114 |
|
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
| 115 |
|
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
| 116 |
|
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
| 117 |
< |
myATID, status) |
| 118 |
< |
|
| 117 |
> |
c_ident, status) |
| 118 |
> |
|
| 119 |
|
integer :: nContactFuncs |
| 120 |
|
integer :: nRangeFuncs |
| 121 |
|
integer :: nStrengthFuncs |
| 122 |
|
integer :: shape_ident |
| 123 |
|
integer :: status |
| 124 |
+ |
integer :: c_ident |
| 125 |
|
integer :: myATID |
| 126 |
|
integer :: bigL |
| 127 |
|
integer :: bigM |
| 156 |
|
allocate(ShapeMap%Shapes(nShapeTypes + nLJTypes)) |
| 157 |
|
|
| 158 |
|
ntypes = getSize(atypes) |
| 159 |
< |
|
| 160 |
< |
allocate(ShapeMap%atidToShape(0:ntypes)) |
| 159 |
> |
|
| 160 |
> |
allocate(ShapeMap%atidToShape(ntypes)) |
| 161 |
|
end if |
| 162 |
|
|
| 163 |
|
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
| 170 |
|
return |
| 171 |
|
endif |
| 172 |
|
|
| 173 |
< |
call getElementProperty(atypes, myATID, 'c_ident', me) |
| 173 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 174 |
|
|
| 175 |
< |
ShapeMap%atidToShape(me) = current |
| 176 |
< |
ShapeMap%Shapes(current)%atid = me |
| 175 |
> |
ShapeMap%atidToShape(myATID) = current |
| 176 |
> |
ShapeMap%Shapes(current)%atid = myATID |
| 177 |
|
ShapeMap%Shapes(current)%nContactFuncs = nContactFuncs |
| 178 |
|
ShapeMap%Shapes(current)%nRangeFuncs = nRangeFuncs |
| 179 |
|
ShapeMap%Shapes(current)%nStrengthFuncs = nStrengthFuncs |
| 339 |
|
integer :: status |
| 340 |
|
integer :: i, j, l, m, lm, function_type |
| 341 |
|
real(kind=dp) :: thisDP, sigma |
| 342 |
< |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, thisIP, current |
| 342 |
> |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current |
| 343 |
|
logical :: thisProperty |
| 344 |
|
|
| 345 |
|
status = 0 |
| 354 |
|
if (nAtypes == 0) then |
| 355 |
|
status = -1 |
| 356 |
|
return |
| 357 |
< |
end if |
| 357 |
> |
end if |
| 358 |
|
|
| 359 |
|
! atypes comes from c side |
| 360 |
< |
do i = 0, nAtypes |
| 361 |
< |
|
| 362 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
| 363 |
< |
|
| 360 |
> |
do i = 1, nAtypes |
| 361 |
> |
|
| 362 |
> |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
| 363 |
> |
call getElementProperty(atypes, myATID, "is_LennardJones", thisProperty) |
| 364 |
> |
|
| 365 |
|
if (thisProperty) then |
| 362 |
– |
|
| 366 |
|
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
| 367 |
|
current = ShapeMap%currentShape |
| 368 |
|
|
| 369 |
< |
call getElementProperty(atypes, i, "c_ident", thisIP) |
| 370 |
< |
ShapeMap%atidToShape(thisIP) = current |
| 368 |
< |
ShapeMap%Shapes(current)%atid = thisIP |
| 369 |
> |
ShapeMap%atidToShape(myATID) = current |
| 370 |
> |
ShapeMap%Shapes(current)%atid = myATID |
| 371 |
|
|
| 372 |
|
ShapeMap%Shapes(current)%isLJ = .true. |
| 373 |
|
|
| 374 |
< |
ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
| 375 |
< |
ShapeMap%Shapes(current)%sigma = getSigma(thisIP) |
| 374 |
> |
ShapeMap%Shapes(current)%epsilon = getEpsilon(myATID) |
| 375 |
> |
ShapeMap%Shapes(current)%sigma = getSigma(myATID) |
| 376 |
|
|
| 377 |
|
endif |
| 378 |
|
|
| 379 |
|
end do |
| 380 |
|
|
| 381 |
|
haveShapeMap = .true. |
| 382 |
+ |
|
| 383 |
+ |
! do i = 1, ShapeMap%n_shapes |
| 384 |
+ |
! write(*,*) 'i = ', i, ' isLJ = ', ShapeMap%Shapes(i)%isLJ |
| 385 |
+ |
! end do |
| 386 |
|
|
| 387 |
|
end subroutine complete_Shape_FF |
| 388 |
|
|
| 389 |
+ |
function getShapeCut(atomID) result(cutValue) |
| 390 |
+ |
integer, intent(in) :: atomID |
| 391 |
+ |
real(kind=dp) :: cutValue, whoopdedoo |
| 392 |
+ |
|
| 393 |
+ |
!! this is just a placeholder for a cutoff value, hopefully we'll |
| 394 |
+ |
!! develop a method to calculate a sensible value |
| 395 |
+ |
whoopdedoo = 9.0_dp |
| 396 |
+ |
|
| 397 |
+ |
cutValue = whoopdedoo |
| 398 |
+ |
|
| 399 |
+ |
end function getShapeCut |
| 400 |
+ |
|
| 401 |
|
subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 402 |
|
pot, A, f, t, do_pot) |
| 403 |
|
|
| 498 |
|
real (kind=dp) :: fxji, fyji, fzji, fxjj, fyjj, fzjj |
| 499 |
|
real (kind=dp) :: fxradial, fyradial, fzradial |
| 500 |
|
|
| 501 |
+ |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
| 502 |
+ |
|
| 503 |
|
real (kind=dp) :: plm_i(0:LMAX,0:MMAX), dlm_i(0:LMAX,0:MMAX) |
| 504 |
|
real (kind=dp) :: plm_j(0:LMAX,0:MMAX), dlm_j(0:LMAX,0:MMAX) |
| 505 |
|
real (kind=dp) :: tm_i(0:MMAX), dtm_i(0:MMAX), um_i(0:MMAX), dum_i(0:MMAX) |
| 512 |
|
|
| 513 |
|
!! We assume that the rotation matrices have already been calculated |
| 514 |
|
!! and placed in the A array. |
| 495 |
– |
|
| 515 |
|
r3 = r2*rij |
| 516 |
|
r5 = r3*r2 |
| 517 |
|
|
| 518 |
|
drdxi = -d(1) / rij |
| 519 |
|
drdyi = -d(2) / rij |
| 520 |
|
drdzi = -d(3) / rij |
| 521 |
+ |
drduxi = 0.0d0 |
| 522 |
+ |
drduyi = 0.0d0 |
| 523 |
+ |
drduzi = 0.0d0 |
| 524 |
|
|
| 525 |
|
drdxj = d(1) / rij |
| 526 |
|
drdyj = d(2) / rij |
| 527 |
|
drdzj = d(3) / rij |
| 528 |
+ |
drduxj = 0.0d0 |
| 529 |
+ |
drduyj = 0.0d0 |
| 530 |
+ |
drduzj = 0.0d0 |
| 531 |
|
|
| 532 |
|
! find the atom type id (atid) for each atom: |
| 533 |
|
#ifdef IS_MPI |
| 541 |
|
! use the atid to find the shape type (st) for each atom: |
| 542 |
|
st1 = ShapeMap%atidToShape(atid1) |
| 543 |
|
st2 = ShapeMap%atidToShape(atid2) |
| 544 |
+ |
|
| 545 |
+ |
! write(*,*) atom1, atom2, atid1, atid2, st1, st2, ShapeMap%Shapes(st1)%isLJ, ShapeMap%Shapes(st2)%isLJ |
| 546 |
|
|
| 547 |
|
if (ShapeMap%Shapes(st1)%isLJ) then |
| 548 |
|
|
| 586 |
|
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
| 587 |
|
|
| 588 |
|
#endif |
| 589 |
< |
|
| 589 |
> |
xihat = xi / rij |
| 590 |
> |
yihat = yi / rij |
| 591 |
> |
zihat = zi / rij |
| 592 |
|
xi2 = xi*xi |
| 593 |
|
yi2 = yi*yi |
| 594 |
|
zi2 = zi*zi |
| 600 |
|
dctidx = - zi * xi / r3 |
| 601 |
|
dctidy = - zi * yi / r3 |
| 602 |
|
dctidz = 1.0d0 / rij - zi2 / r3 |
| 603 |
< |
dctidux = - (zi * xi2) / r3 |
| 604 |
< |
dctiduy = - (zi * yi2) / r3 |
| 605 |
< |
dctiduz = zi / rij - (zi2 * zi) / r3 |
| 603 |
> |
dctidux = yi / rij ! - (zi * xi2) / r3 |
| 604 |
> |
dctiduy = -xi / rij !- (zi * yi2) / r3 |
| 605 |
> |
dctiduz = 0.0d0 !zi / rij - (zi2 * zi) / r3 |
| 606 |
|
|
| 607 |
|
! this is an attempt to try to truncate the singularity when |
| 608 |
|
! sin(theta) is near 0.0: |
| 681 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 682 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
| 683 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
| 684 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
| 684 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
| 685 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
| 686 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
| 687 |
|
else |
| 695 |
|
endif |
| 696 |
|
|
| 697 |
|
sigma_i = sigma_i + plm_i(m,l)*Phunc |
| 698 |
< |
|
| 698 |
> |
!!$ write(*,*) 'dsigmaidux = ', dsigmaidux |
| 699 |
> |
!!$ write(*,*) 'Phunc = ', Phunc |
| 700 |
|
dsigmaidx = dsigmaidx + plm_i(m,l)*dPhuncdX + & |
| 701 |
|
Phunc * dlm_i(m,l) * dctidx |
| 702 |
|
dsigmaidy = dsigmaidy + plm_i(m,l)*dPhuncdY + & |
| 703 |
|
Phunc * dlm_i(m,l) * dctidy |
| 704 |
|
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
| 705 |
|
Phunc * dlm_i(m,l) * dctidz |
| 676 |
– |
|
| 706 |
|
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
| 707 |
|
Phunc * dlm_i(m,l) * dctidux |
| 708 |
|
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
| 709 |
|
Phunc * dlm_i(m,l) * dctiduy |
| 710 |
|
dsigmaiduz = dsigmaiduz + plm_i(m,l)* dPhuncdUz + & |
| 711 |
|
Phunc * dlm_i(m,l) * dctiduz |
| 712 |
< |
|
| 712 |
> |
!!$ write(*,*) 'dsigmaidux = ', dsigmaidux, '; dPhuncdUx = ', dPhuncdUx, & |
| 713 |
> |
!!$ '; dctidux = ', dctidux, '; plm_i(m,l) = ', plm_i(m,l), & |
| 714 |
> |
!!$ '; dlm_i(m,l) = ', dlm_i(m,l), '; m = ', m, '; l = ', l |
| 715 |
|
end do |
| 716 |
|
|
| 717 |
|
do lm = 1, ShapeMap%Shapes(st1)%nRangeFuncs |
| 725 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 726 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
| 727 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
| 728 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
| 728 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
| 729 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
| 730 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
| 731 |
|
else |
| 767 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
| 768 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
| 769 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
| 770 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
| 770 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
| 771 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
| 772 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
| 773 |
|
else |
| 844 |
|
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
| 845 |
|
#endif |
| 846 |
|
|
| 847 |
+ |
xjhat = xj / rij |
| 848 |
+ |
yjhat = yj / rij |
| 849 |
+ |
zjhat = zj / rij |
| 850 |
|
xj2 = xj*xj |
| 851 |
|
yj2 = yj*yj |
| 852 |
|
zj2 = zj*zj |
| 858 |
|
dctjdx = - zj * xj / r3 |
| 859 |
|
dctjdy = - zj * yj / r3 |
| 860 |
|
dctjdz = 1.0d0 / rij - zj2 / r3 |
| 861 |
< |
dctjdux = - (zi * xj2) / r3 |
| 862 |
< |
dctjduy = - (zj * yj2) / r3 |
| 863 |
< |
dctjduz = zj / rij - (zj2 * zj) / r3 |
| 861 |
> |
dctjdux = yj / rij !- (zi * xj2) / r3 |
| 862 |
> |
dctjduy = -xj / rij !- (zj * yj2) / r3 |
| 863 |
> |
dctjduz = 0.0d0 !zj / rij - (zj2 * zj) / r3 |
| 864 |
|
|
| 865 |
|
! this is an attempt to try to truncate the singularity when |
| 866 |
|
! sin(theta) is near 0.0: |
| 898 |
|
dspjduz = 0.0d0 |
| 899 |
|
|
| 900 |
|
|
| 901 |
< |
write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
| 902 |
< |
write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
| 901 |
> |
! write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
| 902 |
> |
! write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
| 903 |
|
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
| 904 |
|
ShapeMap%Shapes(st2)%bigL, LMAX, & |
| 905 |
|
plm_j, dlm_j) |
| 942 |
|
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
| 943 |
|
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
| 944 |
|
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
| 945 |
< |
dPhuncdUz = coeff * dtm_j(m) * dcpjdux |
| 945 |
> |
dPhuncdUx = coeff * dtm_j(m) * dcpjdux |
| 946 |
|
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
| 947 |
|
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
| 948 |
|
else |
| 984 |
|
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
| 985 |
|
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
| 986 |
|
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
| 987 |
< |
dPhuncdUz = coeff * dtm_j(m) * dcpjdux |
| 987 |
> |
dPhuncdUx = coeff * dtm_j(m) * dcpjdux |
| 988 |
|
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
| 989 |
|
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
| 990 |
|
else |
| 1039 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
| 1040 |
|
endif |
| 1041 |
|
|
| 1042 |
< |
write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
| 1042 |
> |
! write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
| 1043 |
|
|
| 1044 |
|
eps_j = eps_j + plm_j(m,l)*Phunc |
| 1045 |
|
|
| 1064 |
|
! phew, now let's assemble the potential energy: |
| 1065 |
|
|
| 1066 |
|
sigma = 0.5*(sigma_i + sigma_j) |
| 1067 |
< |
|
| 1067 |
> |
! write(*,*) sigma_i, ' = sigma_i; ', sigma_j, ' = sigma_j' |
| 1068 |
|
dsigmadxi = 0.5*dsigmaidx |
| 1069 |
|
dsigmadyi = 0.5*dsigmaidy |
| 1070 |
|
dsigmadzi = 0.5*dsigmaidz |
| 1096 |
|
dsduzj = 0.5*dsjduz |
| 1097 |
|
|
| 1098 |
|
eps = sqrt(eps_i * eps_j) |
| 1099 |
< |
|
| 1099 |
> |
!!$ write(*,*) 'dsidu = ', dsidux, dsiduy, dsiduz |
| 1100 |
> |
!!$ write(*,*) 'dsigidu = ', dsigmaidux, dsigmaiduy, dsigmaiduz |
| 1101 |
> |
!!$ write(*,*) sigma_j, ' is sigma j; ', s_j, ' is s j; ', eps_j, ' is eps j' |
| 1102 |
|
depsdxi = eps_j * depsidx / (2.0d0 * eps) |
| 1103 |
|
depsdyi = eps_j * depsidy / (2.0d0 * eps) |
| 1104 |
|
depsdzi = eps_j * depsidz / (2.0d0 * eps) |
| 1114 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
| 1115 |
|
|
| 1116 |
|
!!$ write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
| 1117 |
+ |
|
| 1118 |
|
!!$ write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
| 1082 |
– |
!!$ |
| 1083 |
– |
!!$ write(*,*) 'depsdui = ', depsduxi, depsduyi, depsduzi |
| 1119 |
|
!!$ write(*,*) 'depsduj = ', depsduxj, depsduyj, depsduzj |
| 1120 |
|
!!$ |
| 1121 |
|
!!$ write(*,*) 's, sig, eps = ', s, sigma, eps |
| 1123 |
|
rtdenom = rij-sigma+s |
| 1124 |
|
rt = s / rtdenom |
| 1125 |
|
|
| 1126 |
< |
drtdxi = (dsdxi + rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
| 1127 |
< |
drtdyi = (dsdyi + rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
| 1128 |
< |
drtdzi = (dsdzi + rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
| 1129 |
< |
drtduxi = (dsduxi + rt * (drduxi - dsigmaduxi + dsduxi)) / rtdenom |
| 1130 |
< |
drtduyi = (dsduyi + rt * (drduyi - dsigmaduyi + dsduyi)) / rtdenom |
| 1131 |
< |
drtduzi = (dsduzi + rt * (drduzi - dsigmaduzi + dsduzi)) / rtdenom |
| 1132 |
< |
drtdxj = (dsdxj + rt * (drdxj - dsigmadxj + dsdxj)) / rtdenom |
| 1133 |
< |
drtdyj = (dsdyj + rt * (drdyj - dsigmadyj + dsdyj)) / rtdenom |
| 1134 |
< |
drtdzj = (dsdzj + rt * (drdzj - dsigmadzj + dsdzj)) / rtdenom |
| 1135 |
< |
drtduxj = (dsduxj + rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
| 1136 |
< |
drtduyj = (dsduyj + rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
| 1137 |
< |
drtduzj = (dsduzj + rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
| 1126 |
> |
drtdxi = (dsdxi - rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
| 1127 |
> |
drtdyi = (dsdyi - rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
| 1128 |
> |
drtdzi = (dsdzi - rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
| 1129 |
> |
drtduxi = (dsduxi - rt * (drduxi - dsigmaduxi + dsduxi)) / rtdenom |
| 1130 |
> |
drtduyi = (dsduyi - rt * (drduyi - dsigmaduyi + dsduyi)) / rtdenom |
| 1131 |
> |
drtduzi = (dsduzi - rt * (drduzi - dsigmaduzi + dsduzi)) / rtdenom |
| 1132 |
> |
drtdxj = (dsdxj - rt * (drdxj - dsigmadxj + dsdxj)) / rtdenom |
| 1133 |
> |
drtdyj = (dsdyj - rt * (drdyj - dsigmadyj + dsdyj)) / rtdenom |
| 1134 |
> |
drtdzj = (dsdzj - rt * (drdzj - dsigmadzj + dsdzj)) / rtdenom |
| 1135 |
> |
drtduxj = (dsduxj - rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
| 1136 |
> |
drtduyj = (dsduyj - rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
| 1137 |
> |
drtduzj = (dsduzj - rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
| 1138 |
|
|
| 1139 |
+ |
!!$ write(*,*) 'drtd_i = ', drtdxi, drtdyi, drtdzi |
| 1140 |
+ |
!!$ write(*,*) 'drtdu_j = ', drtduxj, drtduyj, drtduzj |
| 1141 |
+ |
|
| 1142 |
|
rt2 = rt*rt |
| 1143 |
|
rt3 = rt2*rt |
| 1144 |
|
rt5 = rt2*rt3 |
| 1152 |
|
vpair = vpair + pot_temp |
| 1153 |
|
if (do_pot) then |
| 1154 |
|
#ifdef IS_MPI |
| 1155 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*pot_temp*sw |
| 1156 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*pot_temp*sw |
| 1155 |
> |
pot_row(SHAPE_POT,atom1) = pot_row(SHAPE_POT,atom1) + 0.5d0*pot_temp*sw |
| 1156 |
> |
pot_col(SHAPE_POT,atom2) = pot_col(SHAPE_POT,atom2) + 0.5d0*pot_temp*sw |
| 1157 |
|
#else |
| 1158 |
|
pot = pot + pot_temp*sw |
| 1159 |
|
#endif |
| 1174 |
|
dvduxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduxj + 4.0d0*depsduxj*rt126 |
| 1175 |
|
dvduyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyj + 4.0d0*depsduyj*rt126 |
| 1176 |
|
dvduzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzj + 4.0d0*depsduzj*rt126 |
| 1177 |
< |
|
| 1177 |
> |
!!$ write(*,*) 'drtduxi = ', drtduxi, ' depsduxi = ', depsduxi |
| 1178 |
|
! do the torques first since they are easy: |
| 1179 |
|
! remember that these are still in the body fixed axes |
| 1180 |
|
|
| 1181 |
+ |
txi = 0.0d0 |
| 1182 |
+ |
tyi = 0.0d0 |
| 1183 |
+ |
tzi = 0.0d0 |
| 1184 |
|
|
| 1185 |
< |
!!$ write(*,*) 'sw = ', sw |
| 1186 |
< |
!!$ write(*,*) 'dvdu1 = ', dvduxi, dvduyi, dvduzi |
| 1187 |
< |
!!$ write(*,*) 'dvdu2 = ', dvduxj, dvduyj, dvduzj |
| 1147 |
< |
!!$ |
| 1148 |
< |
txi = (dvduzi - dvduyi) * sw |
| 1149 |
< |
tyi = (dvduxi - dvduzi) * sw |
| 1150 |
< |
tzi = (dvduyi - dvduxi) * sw |
| 1185 |
> |
txj = 0.0d0 |
| 1186 |
> |
tyj = 0.0d0 |
| 1187 |
> |
tzj = 0.0d0 |
| 1188 |
|
|
| 1189 |
< |
txj = (dvduzj - dvduyj) * sw |
| 1190 |
< |
tyj = (dvduxj - dvduzj) * sw |
| 1191 |
< |
tzj = (dvduyj - dvduxj) * sw |
| 1189 |
> |
txi = (dvduyi - dvduzi) * sw |
| 1190 |
> |
tyi = (dvduzi - dvduxi) * sw |
| 1191 |
> |
tzi = (dvduxi - dvduyi) * sw |
| 1192 |
|
|
| 1193 |
< |
!!$ txi = -dvduxi * sw |
| 1194 |
< |
!!$ tyi = -dvduyi * sw |
| 1195 |
< |
!!$ tzi = -dvduzi * sw |
| 1193 |
> |
txj = (dvduyj - dvduzj) * sw |
| 1194 |
> |
tyj = (dvduzj - dvduxj) * sw |
| 1195 |
> |
tzj = (dvduxj - dvduyj) * sw |
| 1196 |
> |
|
| 1197 |
> |
!!$ txi = dvduxi * sw |
| 1198 |
> |
!!$ tyi = dvduyi * sw |
| 1199 |
> |
!!$ tzi = dvduzi * sw |
| 1200 |
|
!!$ |
| 1201 |
|
!!$ txj = dvduxj * sw |
| 1202 |
|
!!$ tyj = dvduyj * sw |
| 1229 |
|
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
| 1230 |
|
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
| 1231 |
|
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
| 1232 |
+ |
|
| 1233 |
|
#endif |
| 1234 |
|
! Now, on to the forces: |
| 1235 |
|
|
| 1236 |
|
! first rotate the i terms back into the lab frame: |
| 1237 |
|
|
| 1238 |
< |
fxi = dvdxi * sw |
| 1239 |
< |
fyi = dvdyi * sw |
| 1240 |
< |
fzi = dvdzi * sw |
| 1238 |
> |
fxi = -dvdxi * sw |
| 1239 |
> |
fyi = -dvdyi * sw |
| 1240 |
> |
fzi = -dvdzi * sw |
| 1241 |
|
|
| 1242 |
< |
fxj = dvdxj * sw |
| 1243 |
< |
fyj = dvdyj * sw |
| 1244 |
< |
fzj = dvdzj * sw |
| 1242 |
> |
fxj = -dvdxj * sw |
| 1243 |
> |
fyj = -dvdyj * sw |
| 1244 |
> |
fzj = -dvdzj * sw |
| 1245 |
|
|
| 1246 |
+ |
|
| 1247 |
|
#ifdef IS_MPI |
| 1248 |
|
fxii = a_Row(1,atom1)*fxi + a_Row(4,atom1)*fyi + a_Row(7,atom1)*fzi |
| 1249 |
|
fyii = a_Row(2,atom1)*fxi + a_Row(5,atom1)*fyi + a_Row(8,atom1)*fzi |
| 1270 |
|
fyji = -fyjj |
| 1271 |
|
fzji = -fzjj |
| 1272 |
|
|
| 1273 |
< |
fxradial = 0.5_dp * (fxii + fxji) |
| 1274 |
< |
fyradial = 0.5_dp * (fyii + fyji) |
| 1275 |
< |
fzradial = 0.5_dp * (fzii + fzji) |
| 1276 |
< |
|
| 1273 |
> |
fxradial = (fxii + fxji) |
| 1274 |
> |
fyradial = (fyii + fyji) |
| 1275 |
> |
fzradial = (fzii + fzji) |
| 1276 |
> |
!!$ write(*,*) fxradial, ' is fxrad; ', fyradial, ' is fyrad; ', fzradial, 'is fzrad' |
| 1277 |
|
#ifdef IS_MPI |
| 1278 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
| 1279 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
