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 |
69 |
|
public :: newShapeType |
70 |
|
public :: complete_Shape_FF |
71 |
|
public :: destroyShapeTypes |
72 |
+ |
public :: getShapeCut |
73 |
|
|
74 |
|
type, private :: Shape |
75 |
|
integer :: atid |
94 |
|
real ( kind = dp ) :: epsilon |
95 |
|
real ( kind = dp ) :: sigma |
96 |
|
end type Shape |
97 |
< |
|
97 |
> |
|
98 |
|
type, private :: ShapeList |
99 |
|
integer :: n_shapes = 0 |
100 |
|
integer :: currentShape = 0 |
101 |
< |
type (Shape), pointer :: Shapes(:) => null() |
102 |
< |
integer, pointer :: atidToShape(:) => null() |
101 |
> |
type(Shape), pointer :: Shapes(:) => null() |
102 |
> |
integer, pointer :: atidToShape(:) => null() |
103 |
|
end type ShapeList |
104 |
|
|
105 |
|
type(ShapeList), save :: ShapeMap |
106 |
< |
|
106 |
> |
|
107 |
|
integer :: lmax |
108 |
< |
|
108 |
> |
|
109 |
|
contains |
110 |
< |
|
110 |
> |
|
111 |
|
subroutine newShapeType(nContactFuncs, ContactFuncLValue, & |
112 |
|
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
113 |
|
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
114 |
|
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
115 |
|
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
116 |
< |
myATID, status) |
117 |
< |
|
116 |
> |
c_ident, status) |
117 |
> |
|
118 |
|
integer :: nContactFuncs |
119 |
|
integer :: nRangeFuncs |
120 |
|
integer :: nStrengthFuncs |
121 |
|
integer :: shape_ident |
122 |
|
integer :: status |
123 |
+ |
integer :: c_ident |
124 |
|
integer :: myATID |
125 |
|
integer :: bigL |
126 |
|
integer :: bigM |
146 |
|
|
147 |
|
call getMatchingElementList(atypes, "is_Shape", .true., & |
148 |
|
nShapeTypes, MatchList) |
149 |
< |
|
149 |
> |
|
150 |
|
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
151 |
|
nLJTypes, MatchList) |
152 |
< |
|
152 |
> |
|
153 |
|
ShapeMap%n_shapes = nShapeTypes + nLJTypes |
154 |
< |
|
154 |
> |
|
155 |
|
allocate(ShapeMap%Shapes(nShapeTypes + nLJTypes)) |
156 |
< |
|
156 |
> |
|
157 |
|
ntypes = getSize(atypes) |
158 |
< |
|
159 |
< |
allocate(ShapeMap%atidToShape(0:ntypes)) |
158 |
> |
|
159 |
> |
allocate(ShapeMap%atidToShape(ntypes)) |
160 |
|
end if |
161 |
< |
|
161 |
> |
|
162 |
|
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
163 |
|
current = ShapeMap%currentShape |
164 |
|
|
169 |
|
return |
170 |
|
endif |
171 |
|
|
172 |
< |
call getElementProperty(atypes, myATID, 'c_ident', me) |
172 |
> |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
173 |
|
|
174 |
< |
ShapeMap%atidToShape(me) = current |
175 |
< |
ShapeMap%Shapes(current)%atid = me |
174 |
> |
ShapeMap%atidToShape(myATID) = current |
175 |
> |
ShapeMap%Shapes(current)%atid = myATID |
176 |
|
ShapeMap%Shapes(current)%nContactFuncs = nContactFuncs |
177 |
|
ShapeMap%Shapes(current)%nRangeFuncs = nRangeFuncs |
178 |
|
ShapeMap%Shapes(current)%nStrengthFuncs = nStrengthFuncs |
191 |
|
|
192 |
|
bigL = -1 |
193 |
|
bigM = -1 |
194 |
< |
|
194 |
> |
|
195 |
|
do j = 1, ShapeMap%Shapes(current)%nContactFuncs |
196 |
|
if (ShapeMap%Shapes(current)%ContactFuncLValue(j) .gt. bigL) then |
197 |
|
bigL = ShapeMap%Shapes(current)%ContactFuncLValue(j) |
229 |
|
type(Shape), intent(inout) :: myShape |
230 |
|
integer, intent(out) :: stat |
231 |
|
integer :: alloc_stat |
232 |
< |
|
232 |
> |
|
233 |
|
stat = 0 |
234 |
|
if (associated(myShape%contactFuncLValue)) then |
235 |
|
deallocate(myShape%contactFuncLValue) |
333 |
|
return |
334 |
|
|
335 |
|
end subroutine allocateShape |
336 |
< |
|
336 |
> |
|
337 |
|
subroutine complete_Shape_FF(status) |
338 |
|
integer :: status |
339 |
|
integer :: i, j, l, m, lm, function_type |
340 |
|
real(kind=dp) :: thisDP, sigma |
341 |
< |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, thisIP, current |
341 |
> |
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, myATID, current |
342 |
|
logical :: thisProperty |
343 |
|
|
344 |
|
status = 0 |
347 |
|
status = -1 |
348 |
|
return |
349 |
|
end if |
350 |
< |
|
350 |
> |
|
351 |
|
nAtypes = getSize(atypes) |
352 |
|
|
353 |
|
if (nAtypes == 0) then |
354 |
|
status = -1 |
355 |
|
return |
356 |
< |
end if |
356 |
> |
end if |
357 |
|
|
358 |
|
! atypes comes from c side |
359 |
< |
do i = 0, nAtypes |
360 |
< |
|
361 |
< |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
362 |
< |
|
359 |
> |
do i = 1, nAtypes |
360 |
> |
|
361 |
> |
myATID = getFirstMatchingElement(atypes, 'c_ident', i) |
362 |
> |
call getElementProperty(atypes, myATID, "is_LennardJones", thisProperty) |
363 |
> |
|
364 |
|
if (thisProperty) then |
362 |
– |
|
365 |
|
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
366 |
|
current = ShapeMap%currentShape |
367 |
|
|
368 |
< |
call getElementProperty(atypes, i, "c_ident", thisIP) |
369 |
< |
ShapeMap%atidToShape(thisIP) = current |
368 |
< |
ShapeMap%Shapes(current)%atid = thisIP |
368 |
> |
ShapeMap%atidToShape(myATID) = current |
369 |
> |
ShapeMap%Shapes(current)%atid = myATID |
370 |
|
|
371 |
|
ShapeMap%Shapes(current)%isLJ = .true. |
372 |
|
|
373 |
< |
ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
374 |
< |
ShapeMap%Shapes(current)%sigma = getSigma(thisIP) |
375 |
< |
|
373 |
> |
ShapeMap%Shapes(current)%epsilon = getEpsilon(myATID) |
374 |
> |
ShapeMap%Shapes(current)%sigma = getSigma(myATID) |
375 |
> |
|
376 |
|
endif |
377 |
< |
|
377 |
> |
|
378 |
|
end do |
379 |
|
|
380 |
|
haveShapeMap = .true. |
381 |
< |
|
381 |
> |
|
382 |
> |
! do i = 1, ShapeMap%n_shapes |
383 |
> |
! write(*,*) 'i = ', i, ' isLJ = ', ShapeMap%Shapes(i)%isLJ |
384 |
> |
! end do |
385 |
> |
|
386 |
|
end subroutine complete_Shape_FF |
387 |
< |
|
387 |
> |
|
388 |
> |
function getShapeCut(atomID) result(cutValue) |
389 |
> |
integer, intent(in) :: atomID |
390 |
> |
real(kind=dp) :: cutValue, whoopdedoo |
391 |
> |
|
392 |
> |
!! this is just a placeholder for a cutoff value, hopefully we'll |
393 |
> |
!! develop a method to calculate a sensible value |
394 |
> |
whoopdedoo = 9.0_dp |
395 |
> |
|
396 |
> |
cutValue = whoopdedoo |
397 |
> |
|
398 |
> |
end function getShapeCut |
399 |
> |
|
400 |
|
subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
401 |
|
pot, A, f, t, do_pot) |
402 |
< |
|
402 |
> |
|
403 |
|
INTEGER, PARAMETER:: LMAX = 64 |
404 |
|
INTEGER, PARAMETER:: MMAX = 64 |
405 |
|
|
470 |
|
real (kind=dp) :: dsduxi, dsduyi, dsduzi |
471 |
|
real (kind=dp) :: dsdxj, dsdyj, dsdzj |
472 |
|
real (kind=dp) :: dsduxj, dsduyj, dsduzj |
473 |
< |
|
473 |
> |
|
474 |
|
real (kind=dp) :: depsdxi, depsdyi, depsdzi |
475 |
|
real (kind=dp) :: depsduxi, depsduyi, depsduzi |
476 |
|
real (kind=dp) :: depsdxj, depsdyj, depsdzj |
497 |
|
real (kind=dp) :: fxji, fyji, fzji, fxjj, fyjj, fzjj |
498 |
|
real (kind=dp) :: fxradial, fyradial, fzradial |
499 |
|
|
500 |
+ |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
501 |
+ |
|
502 |
|
real (kind=dp) :: plm_i(0:LMAX,0:MMAX), dlm_i(0:LMAX,0:MMAX) |
503 |
|
real (kind=dp) :: plm_j(0:LMAX,0:MMAX), dlm_j(0:LMAX,0:MMAX) |
504 |
|
real (kind=dp) :: tm_i(0:MMAX), dtm_i(0:MMAX), um_i(0:MMAX), dum_i(0:MMAX) |
508 |
|
call handleError("calc_shape", "NO SHAPEMAP!!!!") |
509 |
|
return |
510 |
|
endif |
511 |
< |
|
511 |
> |
|
512 |
|
!! We assume that the rotation matrices have already been calculated |
513 |
|
!! and placed in the A array. |
495 |
– |
|
514 |
|
r3 = r2*rij |
515 |
|
r5 = r3*r2 |
516 |
< |
|
516 |
> |
|
517 |
|
drdxi = -d(1) / rij |
518 |
|
drdyi = -d(2) / rij |
519 |
|
drdzi = -d(3) / rij |
520 |
+ |
drduxi = 0.0d0 |
521 |
+ |
drduyi = 0.0d0 |
522 |
+ |
drduzi = 0.0d0 |
523 |
|
|
524 |
|
drdxj = d(1) / rij |
525 |
|
drdyj = d(2) / rij |
526 |
|
drdzj = d(3) / rij |
527 |
< |
|
527 |
> |
drduxj = 0.0d0 |
528 |
> |
drduyj = 0.0d0 |
529 |
> |
drduzj = 0.0d0 |
530 |
> |
|
531 |
|
! find the atom type id (atid) for each atom: |
532 |
|
#ifdef IS_MPI |
533 |
|
atid1 = atid_Row(atom1) |
540 |
|
! use the atid to find the shape type (st) for each atom: |
541 |
|
st1 = ShapeMap%atidToShape(atid1) |
542 |
|
st2 = ShapeMap%atidToShape(atid2) |
543 |
+ |
|
544 |
+ |
! write(*,*) atom1, atom2, atid1, atid2, st1, st2, ShapeMap%Shapes(st1)%isLJ, ShapeMap%Shapes(st2)%isLJ |
545 |
|
|
546 |
|
if (ShapeMap%Shapes(st1)%isLJ) then |
547 |
|
|
571 |
|
#ifdef IS_MPI |
572 |
|
! rotate the inter-particle separation into the two different |
573 |
|
! body-fixed coordinate systems: |
574 |
< |
|
574 |
> |
|
575 |
|
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
576 |
|
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
577 |
|
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
578 |
< |
|
578 |
> |
|
579 |
|
#else |
580 |
|
! rotate the inter-particle separation into the two different |
581 |
|
! body-fixed coordinate systems: |
582 |
< |
|
582 |
> |
|
583 |
|
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
584 |
|
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
585 |
|
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
560 |
– |
|
561 |
– |
#endif |
586 |
|
|
587 |
+ |
#endif |
588 |
+ |
xihat = xi / rij |
589 |
+ |
yihat = yi / rij |
590 |
+ |
zihat = zi / rij |
591 |
|
xi2 = xi*xi |
592 |
|
yi2 = yi*yi |
593 |
|
zi2 = zi*zi |
599 |
|
dctidx = - zi * xi / r3 |
600 |
|
dctidy = - zi * yi / r3 |
601 |
|
dctidz = 1.0d0 / rij - zi2 / r3 |
602 |
< |
dctidux = - (zi * xi2) / r3 |
603 |
< |
dctiduy = - (zi * yi2) / r3 |
604 |
< |
dctiduz = zi / rij - (zi2 * zi) / r3 |
602 |
> |
dctidux = yi / rij ! - (zi * xi2) / r3 |
603 |
> |
dctiduy = -xi / rij !- (zi * yi2) / r3 |
604 |
> |
dctiduz = 0.0d0 !zi / rij - (zi2 * zi) / r3 |
605 |
|
|
606 |
|
! this is an attempt to try to truncate the singularity when |
607 |
|
! sin(theta) is near 0.0: |
629 |
|
dspidux = - (yi * xi2) / proji3 |
630 |
|
dspiduy = yi / proji - (yi2 * yi) / proji3 |
631 |
|
endif |
632 |
< |
|
632 |
> |
|
633 |
|
cpi = xi / proji |
634 |
|
dcpidz = 0.0d0 |
635 |
|
dcpiduz = 0.0d0 |
636 |
< |
|
636 |
> |
|
637 |
|
spi = yi / proji |
638 |
|
dspidz = 0.0d0 |
639 |
|
dspiduz = 0.0d0 |
646 |
|
CHEBYSHEV_TN, tm_i, dtm_i) |
647 |
|
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
648 |
|
CHEBYSHEV_UN, um_i, dum_i) |
649 |
< |
|
649 |
> |
|
650 |
|
sigma_i = 0.0d0 |
651 |
|
s_i = 0.0d0 |
652 |
|
eps_i = 0.0d0 |
680 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
681 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
682 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
683 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
683 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
684 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
685 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
686 |
|
else |
694 |
|
endif |
695 |
|
|
696 |
|
sigma_i = sigma_i + plm_i(m,l)*Phunc |
697 |
< |
|
697 |
> |
!!$ write(*,*) 'dsigmaidux = ', dsigmaidux |
698 |
> |
!!$ write(*,*) 'Phunc = ', Phunc |
699 |
|
dsigmaidx = dsigmaidx + plm_i(m,l)*dPhuncdX + & |
700 |
|
Phunc * dlm_i(m,l) * dctidx |
701 |
|
dsigmaidy = dsigmaidy + plm_i(m,l)*dPhuncdY + & |
702 |
|
Phunc * dlm_i(m,l) * dctidy |
703 |
|
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
704 |
|
Phunc * dlm_i(m,l) * dctidz |
676 |
– |
|
705 |
|
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
706 |
|
Phunc * dlm_i(m,l) * dctidux |
707 |
|
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
708 |
|
Phunc * dlm_i(m,l) * dctiduy |
709 |
|
dsigmaiduz = dsigmaiduz + plm_i(m,l)* dPhuncdUz + & |
710 |
|
Phunc * dlm_i(m,l) * dctiduz |
711 |
< |
|
711 |
> |
!!$ write(*,*) 'dsigmaidux = ', dsigmaidux, '; dPhuncdUx = ', dPhuncdUx, & |
712 |
> |
!!$ '; dctidux = ', dctidux, '; plm_i(m,l) = ', plm_i(m,l), & |
713 |
> |
!!$ '; dlm_i(m,l) = ', dlm_i(m,l), '; m = ', m, '; l = ', l |
714 |
|
end do |
715 |
|
|
716 |
|
do lm = 1, ShapeMap%Shapes(st1)%nRangeFuncs |
718 |
|
m = ShapeMap%Shapes(st1)%RangeFuncMValue(lm) |
719 |
|
coeff = ShapeMap%Shapes(st1)%RangeFuncCoefficient(lm) |
720 |
|
function_type = ShapeMap%Shapes(st1)%RangeFunctionType(lm) |
721 |
< |
|
721 |
> |
|
722 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
723 |
|
Phunc = coeff * tm_i(m) |
724 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
725 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
726 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
727 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
727 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
728 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
729 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
730 |
|
else |
738 |
|
endif |
739 |
|
|
740 |
|
s_i = s_i + plm_i(m,l)*Phunc |
741 |
< |
|
741 |
> |
|
742 |
|
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
743 |
|
Phunc * dlm_i(m,l) * dctidx |
744 |
|
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
745 |
|
Phunc * dlm_i(m,l) * dctidy |
746 |
|
dsidz = dsidz + plm_i(m,l)*dPhuncdZ + & |
747 |
|
Phunc * dlm_i(m,l) * dctidz |
748 |
< |
|
748 |
> |
|
749 |
|
dsidux = dsidux + plm_i(m,l)* dPhuncdUx + & |
750 |
|
Phunc * dlm_i(m,l) * dctidux |
751 |
|
dsiduy = dsiduy + plm_i(m,l)* dPhuncdUy + & |
754 |
|
Phunc * dlm_i(m,l) * dctiduz |
755 |
|
|
756 |
|
end do |
757 |
< |
|
757 |
> |
|
758 |
|
do lm = 1, ShapeMap%Shapes(st1)%nStrengthFuncs |
759 |
|
l = ShapeMap%Shapes(st1)%StrengthFuncLValue(lm) |
760 |
|
m = ShapeMap%Shapes(st1)%StrengthFuncMValue(lm) |
761 |
|
coeff = ShapeMap%Shapes(st1)%StrengthFuncCoefficient(lm) |
762 |
|
function_type = ShapeMap%Shapes(st1)%StrengthFunctionType(lm) |
763 |
< |
|
763 |
> |
|
764 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
765 |
|
Phunc = coeff * tm_i(m) |
766 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
767 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
768 |
|
dPhuncdZ = coeff * dtm_i(m) * dcpidz |
769 |
< |
dPhuncdUz = coeff * dtm_i(m) * dcpidux |
769 |
> |
dPhuncdUx = coeff * dtm_i(m) * dcpidux |
770 |
|
dPhuncdUy = coeff * dtm_i(m) * dcpiduy |
771 |
|
dPhuncdUz = coeff * dtm_i(m) * dcpiduz |
772 |
|
else |
780 |
|
endif |
781 |
|
|
782 |
|
eps_i = eps_i + plm_i(m,l)*Phunc |
783 |
< |
|
783 |
> |
|
784 |
|
depsidx = depsidx + plm_i(m,l)*dPhuncdX + & |
785 |
|
Phunc * dlm_i(m,l) * dctidx |
786 |
|
depsidy = depsidy + plm_i(m,l)*dPhuncdY + & |
787 |
|
Phunc * dlm_i(m,l) * dctidy |
788 |
|
depsidz = depsidz + plm_i(m,l)*dPhuncdZ + & |
789 |
|
Phunc * dlm_i(m,l) * dctidz |
790 |
< |
|
790 |
> |
|
791 |
|
depsidux = depsidux + plm_i(m,l)* dPhuncdUx + & |
792 |
|
Phunc * dlm_i(m,l) * dctidux |
793 |
|
depsiduy = depsiduy + plm_i(m,l)* dPhuncdUy + & |
798 |
|
end do |
799 |
|
|
800 |
|
endif |
801 |
< |
|
802 |
< |
! now do j: |
801 |
> |
|
802 |
> |
! now do j: |
803 |
|
|
804 |
|
if (ShapeMap%Shapes(st2)%isLJ) then |
805 |
|
sigma_j = ShapeMap%Shapes(st2)%sigma |
824 |
|
depsjduy = 0.0d0 |
825 |
|
depsjduz = 0.0d0 |
826 |
|
else |
827 |
< |
|
827 |
> |
|
828 |
|
#ifdef IS_MPI |
829 |
|
! rotate the inter-particle separation into the two different |
830 |
|
! body-fixed coordinate systems: |
831 |
|
! negative sign because this is the vector from j to i: |
832 |
< |
|
832 |
> |
|
833 |
|
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
834 |
|
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
835 |
|
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
837 |
|
! rotate the inter-particle separation into the two different |
838 |
|
! body-fixed coordinate systems: |
839 |
|
! negative sign because this is the vector from j to i: |
840 |
< |
|
840 |
> |
|
841 |
|
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
842 |
|
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
843 |
|
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
844 |
|
#endif |
845 |
< |
|
845 |
> |
|
846 |
> |
xjhat = xj / rij |
847 |
> |
yjhat = yj / rij |
848 |
> |
zjhat = zj / rij |
849 |
|
xj2 = xj*xj |
850 |
|
yj2 = yj*yj |
851 |
|
zj2 = zj*zj |
852 |
|
ctj = zj / rij |
853 |
< |
|
853 |
> |
|
854 |
|
if (ctj .gt. 1.0_dp) ctj = 1.0_dp |
855 |
|
if (ctj .lt. -1.0_dp) ctj = -1.0_dp |
856 |
|
|
857 |
|
dctjdx = - zj * xj / r3 |
858 |
|
dctjdy = - zj * yj / r3 |
859 |
|
dctjdz = 1.0d0 / rij - zj2 / r3 |
860 |
< |
dctjdux = - (zi * xj2) / r3 |
861 |
< |
dctjduy = - (zj * yj2) / r3 |
862 |
< |
dctjduz = zj / rij - (zj2 * zj) / r3 |
863 |
< |
|
860 |
> |
dctjdux = yj / rij !- (zi * xj2) / r3 |
861 |
> |
dctjduy = -xj / rij !- (zj * yj2) / r3 |
862 |
> |
dctjduz = 0.0d0 !zj / rij - (zj2 * zj) / r3 |
863 |
> |
|
864 |
|
! this is an attempt to try to truncate the singularity when |
865 |
|
! sin(theta) is near 0.0: |
866 |
|
|
891 |
|
cpj = xj / projj |
892 |
|
dcpjdz = 0.0d0 |
893 |
|
dcpjduz = 0.0d0 |
894 |
< |
|
894 |
> |
|
895 |
|
spj = yj / projj |
896 |
|
dspjdz = 0.0d0 |
897 |
|
dspjduz = 0.0d0 |
898 |
|
|
899 |
|
|
900 |
< |
write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
901 |
< |
write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
900 |
> |
! write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
901 |
> |
! write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
902 |
|
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
903 |
|
ShapeMap%Shapes(st2)%bigL, LMAX, & |
904 |
|
plm_j, dlm_j) |
905 |
< |
|
905 |
> |
|
906 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
907 |
|
CHEBYSHEV_TN, tm_j, dtm_j) |
908 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
909 |
|
CHEBYSHEV_UN, um_j, dum_j) |
910 |
< |
|
910 |
> |
|
911 |
|
sigma_j = 0.0d0 |
912 |
|
s_j = 0.0d0 |
913 |
|
eps_j = 0.0d0 |
941 |
|
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
942 |
|
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
943 |
|
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
944 |
< |
dPhuncdUz = coeff * dtm_j(m) * dcpjdux |
944 |
> |
dPhuncdUx = coeff * dtm_j(m) * dcpjdux |
945 |
|
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
946 |
|
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
947 |
|
else |
953 |
|
dPhuncdUy = coeff*(spj * dum_j(m-1)*dcpjduy + dspjduy *um_j(m-1)) |
954 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
955 |
|
endif |
956 |
< |
|
956 |
> |
|
957 |
|
sigma_j = sigma_j + plm_j(m,l)*Phunc |
958 |
< |
|
958 |
> |
|
959 |
|
dsigmajdx = dsigmajdx + plm_j(m,l)*dPhuncdX + & |
960 |
|
Phunc * dlm_j(m,l) * dctjdx |
961 |
|
dsigmajdy = dsigmajdy + plm_j(m,l)*dPhuncdY + & |
962 |
|
Phunc * dlm_j(m,l) * dctjdy |
963 |
|
dsigmajdz = dsigmajdz + plm_j(m,l)*dPhuncdZ + & |
964 |
|
Phunc * dlm_j(m,l) * dctjdz |
965 |
< |
|
965 |
> |
|
966 |
|
dsigmajdux = dsigmajdux + plm_j(m,l)* dPhuncdUx + & |
967 |
|
Phunc * dlm_j(m,l) * dctjdux |
968 |
|
dsigmajduy = dsigmajduy + plm_j(m,l)* dPhuncdUy + & |
983 |
|
dPhuncdX = coeff * dtm_j(m) * dcpjdx |
984 |
|
dPhuncdY = coeff * dtm_j(m) * dcpjdy |
985 |
|
dPhuncdZ = coeff * dtm_j(m) * dcpjdz |
986 |
< |
dPhuncdUz = coeff * dtm_j(m) * dcpjdux |
986 |
> |
dPhuncdUx = coeff * dtm_j(m) * dcpjdux |
987 |
|
dPhuncdUy = coeff * dtm_j(m) * dcpjduy |
988 |
|
dPhuncdUz = coeff * dtm_j(m) * dcpjduz |
989 |
|
else |
997 |
|
endif |
998 |
|
|
999 |
|
s_j = s_j + plm_j(m,l)*Phunc |
1000 |
< |
|
1000 |
> |
|
1001 |
|
dsjdx = dsjdx + plm_j(m,l)*dPhuncdX + & |
1002 |
|
Phunc * dlm_j(m,l) * dctjdx |
1003 |
|
dsjdy = dsjdy + plm_j(m,l)*dPhuncdY + & |
1004 |
|
Phunc * dlm_j(m,l) * dctjdy |
1005 |
|
dsjdz = dsjdz + plm_j(m,l)*dPhuncdZ + & |
1006 |
|
Phunc * dlm_j(m,l) * dctjdz |
1007 |
< |
|
1007 |
> |
|
1008 |
|
dsjdux = dsjdux + plm_j(m,l)* dPhuncdUx + & |
1009 |
|
Phunc * dlm_j(m,l) * dctjdux |
1010 |
|
dsjduy = dsjduy + plm_j(m,l)* dPhuncdUy + & |
1038 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
1039 |
|
endif |
1040 |
|
|
1041 |
< |
write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
1041 |
> |
! write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
1042 |
|
|
1043 |
|
eps_j = eps_j + plm_j(m,l)*Phunc |
1044 |
< |
|
1044 |
> |
|
1045 |
|
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
1046 |
|
Phunc * dlm_j(m,l) * dctjdx |
1047 |
|
depsjdy = depsjdy + plm_j(m,l)*dPhuncdY + & |
1048 |
|
Phunc * dlm_j(m,l) * dctjdy |
1049 |
|
depsjdz = depsjdz + plm_j(m,l)*dPhuncdZ + & |
1050 |
|
Phunc * dlm_j(m,l) * dctjdz |
1051 |
< |
|
1051 |
> |
|
1052 |
|
depsjdux = depsjdux + plm_j(m,l)* dPhuncdUx + & |
1053 |
|
Phunc * dlm_j(m,l) * dctjdux |
1054 |
|
depsjduy = depsjduy + plm_j(m,l)* dPhuncdUy + & |
1063 |
|
! phew, now let's assemble the potential energy: |
1064 |
|
|
1065 |
|
sigma = 0.5*(sigma_i + sigma_j) |
1066 |
< |
|
1066 |
> |
! write(*,*) sigma_i, ' = sigma_i; ', sigma_j, ' = sigma_j' |
1067 |
|
dsigmadxi = 0.5*dsigmaidx |
1068 |
|
dsigmadyi = 0.5*dsigmaidy |
1069 |
|
dsigmadzi = 0.5*dsigmaidz |
1095 |
|
dsduzj = 0.5*dsjduz |
1096 |
|
|
1097 |
|
eps = sqrt(eps_i * eps_j) |
1098 |
< |
|
1098 |
> |
!!$ write(*,*) 'dsidu = ', dsidux, dsiduy, dsiduz |
1099 |
> |
!!$ write(*,*) 'dsigidu = ', dsigmaidux, dsigmaiduy, dsigmaiduz |
1100 |
> |
!!$ write(*,*) sigma_j, ' is sigma j; ', s_j, ' is s j; ', eps_j, ' is eps j' |
1101 |
|
depsdxi = eps_j * depsidx / (2.0d0 * eps) |
1102 |
|
depsdyi = eps_j * depsidy / (2.0d0 * eps) |
1103 |
|
depsdzi = eps_j * depsidz / (2.0d0 * eps) |
1111 |
|
depsduxj = eps_i * depsjdux / (2.0d0 * eps) |
1112 |
|
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
1113 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
1114 |
< |
|
1114 |
> |
|
1115 |
|
!!$ write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
1116 |
+ |
|
1117 |
|
!!$ write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
1082 |
– |
!!$ |
1083 |
– |
!!$ write(*,*) 'depsdui = ', depsduxi, depsduyi, depsduzi |
1118 |
|
!!$ write(*,*) 'depsduj = ', depsduxj, depsduyj, depsduzj |
1119 |
|
!!$ |
1120 |
|
!!$ write(*,*) 's, sig, eps = ', s, sigma, eps |
1122 |
|
rtdenom = rij-sigma+s |
1123 |
|
rt = s / rtdenom |
1124 |
|
|
1125 |
< |
drtdxi = (dsdxi + rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
1126 |
< |
drtdyi = (dsdyi + rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
1127 |
< |
drtdzi = (dsdzi + rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
1128 |
< |
drtduxi = (dsduxi + rt * (drduxi - dsigmaduxi + dsduxi)) / rtdenom |
1129 |
< |
drtduyi = (dsduyi + rt * (drduyi - dsigmaduyi + dsduyi)) / rtdenom |
1130 |
< |
drtduzi = (dsduzi + rt * (drduzi - dsigmaduzi + dsduzi)) / rtdenom |
1131 |
< |
drtdxj = (dsdxj + rt * (drdxj - dsigmadxj + dsdxj)) / rtdenom |
1132 |
< |
drtdyj = (dsdyj + rt * (drdyj - dsigmadyj + dsdyj)) / rtdenom |
1133 |
< |
drtdzj = (dsdzj + rt * (drdzj - dsigmadzj + dsdzj)) / rtdenom |
1134 |
< |
drtduxj = (dsduxj + rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
1135 |
< |
drtduyj = (dsduyj + rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
1136 |
< |
drtduzj = (dsduzj + rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
1137 |
< |
|
1125 |
> |
drtdxi = (dsdxi - rt * (drdxi - dsigmadxi + dsdxi)) / rtdenom |
1126 |
> |
drtdyi = (dsdyi - rt * (drdyi - dsigmadyi + dsdyi)) / rtdenom |
1127 |
> |
drtdzi = (dsdzi - rt * (drdzi - dsigmadzi + dsdzi)) / rtdenom |
1128 |
> |
drtduxi = (dsduxi - rt * (drduxi - dsigmaduxi + dsduxi)) / rtdenom |
1129 |
> |
drtduyi = (dsduyi - rt * (drduyi - dsigmaduyi + dsduyi)) / rtdenom |
1130 |
> |
drtduzi = (dsduzi - rt * (drduzi - dsigmaduzi + dsduzi)) / rtdenom |
1131 |
> |
drtdxj = (dsdxj - rt * (drdxj - dsigmadxj + dsdxj)) / rtdenom |
1132 |
> |
drtdyj = (dsdyj - rt * (drdyj - dsigmadyj + dsdyj)) / rtdenom |
1133 |
> |
drtdzj = (dsdzj - rt * (drdzj - dsigmadzj + dsdzj)) / rtdenom |
1134 |
> |
drtduxj = (dsduxj - rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
1135 |
> |
drtduyj = (dsduyj - rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
1136 |
> |
drtduzj = (dsduzj - rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
1137 |
> |
|
1138 |
> |
!!$ write(*,*) 'drtd_i = ', drtdxi, drtdyi, drtdzi |
1139 |
> |
!!$ write(*,*) 'drtdu_j = ', drtduxj, drtduyj, drtduzj |
1140 |
> |
|
1141 |
|
rt2 = rt*rt |
1142 |
|
rt3 = rt2*rt |
1143 |
|
rt5 = rt2*rt3 |
1159 |
|
endif |
1160 |
|
|
1161 |
|
!!$ write(*,*) 'drtdu, depsdu = ', drtduxi, depsduxi |
1162 |
< |
|
1162 |
> |
|
1163 |
|
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
1164 |
|
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
1165 |
|
dvdzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzi + 4.0d0*depsdzi*rt126 |
1173 |
|
dvduxj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduxj + 4.0d0*depsduxj*rt126 |
1174 |
|
dvduyj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduyj + 4.0d0*depsduyj*rt126 |
1175 |
|
dvduzj = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtduzj + 4.0d0*depsduzj*rt126 |
1176 |
< |
|
1176 |
> |
!!$ write(*,*) 'drtduxi = ', drtduxi, ' depsduxi = ', depsduxi |
1177 |
|
! do the torques first since they are easy: |
1178 |
|
! remember that these are still in the body fixed axes |
1179 |
|
|
1180 |
+ |
txi = 0.0d0 |
1181 |
+ |
tyi = 0.0d0 |
1182 |
+ |
tzi = 0.0d0 |
1183 |
|
|
1184 |
< |
!!$ write(*,*) 'sw = ', sw |
1185 |
< |
!!$ write(*,*) 'dvdu1 = ', dvduxi, dvduyi, dvduzi |
1186 |
< |
!!$ write(*,*) 'dvdu2 = ', dvduxj, dvduyj, dvduzj |
1147 |
< |
!!$ |
1148 |
< |
txi = (dvduzi - dvduyi) * sw |
1149 |
< |
tyi = (dvduxi - dvduzi) * sw |
1150 |
< |
tzi = (dvduyi - dvduxi) * sw |
1184 |
> |
txj = 0.0d0 |
1185 |
> |
tyj = 0.0d0 |
1186 |
> |
tzj = 0.0d0 |
1187 |
|
|
1188 |
< |
txj = (dvduzj - dvduyj) * sw |
1189 |
< |
tyj = (dvduxj - dvduzj) * sw |
1190 |
< |
tzj = (dvduyj - dvduxj) * sw |
1188 |
> |
txi = (dvduyi - dvduzi) * sw |
1189 |
> |
tyi = (dvduzi - dvduxi) * sw |
1190 |
> |
tzi = (dvduxi - dvduyi) * sw |
1191 |
|
|
1192 |
< |
!!$ txi = -dvduxi * sw |
1193 |
< |
!!$ tyi = -dvduyi * sw |
1194 |
< |
!!$ tzi = -dvduzi * sw |
1192 |
> |
txj = (dvduyj - dvduzj) * sw |
1193 |
> |
tyj = (dvduzj - dvduxj) * sw |
1194 |
> |
tzj = (dvduxj - dvduyj) * sw |
1195 |
> |
|
1196 |
> |
!!$ txi = dvduxi * sw |
1197 |
> |
!!$ tyi = dvduyi * sw |
1198 |
> |
!!$ tzi = dvduzi * sw |
1199 |
|
!!$ |
1200 |
|
!!$ txj = dvduxj * sw |
1201 |
|
!!$ tyj = dvduyj * sw |
1202 |
|
!!$ tzj = dvduzj * sw |
1203 |
< |
|
1203 |
> |
|
1204 |
|
write(*,*) 't1 = ', txi, tyi, tzi |
1205 |
|
write(*,*) 't2 = ', txj, tyj, tzj |
1206 |
|
|
1207 |
|
! go back to lab frame using transpose of rotation matrix: |
1208 |
< |
|
1208 |
> |
|
1209 |
|
#ifdef IS_MPI |
1210 |
|
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
1211 |
|
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
1213 |
|
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
1214 |
|
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
1215 |
|
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
1216 |
< |
|
1216 |
> |
|
1217 |
|
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
1218 |
|
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
1219 |
|
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
1220 |
< |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
1220 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
1221 |
|
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
1222 |
|
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
1223 |
|
#else |
1224 |
|
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
1225 |
|
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
1226 |
|
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
1227 |
< |
|
1227 |
> |
|
1228 |
|
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
1229 |
|
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
1230 |
|
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
1231 |
+ |
|
1232 |
|
#endif |
1233 |
|
! Now, on to the forces: |
1234 |
< |
|
1234 |
> |
|
1235 |
|
! first rotate the i terms back into the lab frame: |
1195 |
– |
|
1196 |
– |
fxi = dvdxi * sw |
1197 |
– |
fyi = dvdyi * sw |
1198 |
– |
fzi = dvdzi * sw |
1236 |
|
|
1237 |
< |
fxj = dvdxj * sw |
1238 |
< |
fyj = dvdyj * sw |
1239 |
< |
fzj = dvdzj * sw |
1237 |
> |
fxi = -dvdxi * sw |
1238 |
> |
fyi = -dvdyi * sw |
1239 |
> |
fzi = -dvdzi * sw |
1240 |
|
|
1241 |
+ |
fxj = -dvdxj * sw |
1242 |
+ |
fyj = -dvdyj * sw |
1243 |
+ |
fzj = -dvdzj * sw |
1244 |
+ |
|
1245 |
+ |
|
1246 |
|
#ifdef IS_MPI |
1247 |
|
fxii = a_Row(1,atom1)*fxi + a_Row(4,atom1)*fyi + a_Row(7,atom1)*fzi |
1248 |
|
fyii = a_Row(2,atom1)*fxi + a_Row(5,atom1)*fyi + a_Row(8,atom1)*fzi |
1255 |
|
fxii = a(1,atom1)*fxi + a(4,atom1)*fyi + a(7,atom1)*fzi |
1256 |
|
fyii = a(2,atom1)*fxi + a(5,atom1)*fyi + a(8,atom1)*fzi |
1257 |
|
fzii = a(3,atom1)*fxi + a(6,atom1)*fyi + a(9,atom1)*fzi |
1258 |
< |
|
1258 |
> |
|
1259 |
|
fxjj = a(1,atom2)*fxj + a(4,atom2)*fyj + a(7,atom2)*fzj |
1260 |
|
fyjj = a(2,atom2)*fxj + a(5,atom2)*fyj + a(8,atom2)*fzj |
1261 |
|
fzjj = a(3,atom2)*fxj + a(6,atom2)*fyj + a(9,atom2)*fzj |
1264 |
|
fxij = -fxii |
1265 |
|
fyij = -fyii |
1266 |
|
fzij = -fzii |
1267 |
< |
|
1267 |
> |
|
1268 |
|
fxji = -fxjj |
1269 |
|
fyji = -fyjj |
1270 |
|
fzji = -fzjj |
1271 |
|
|
1272 |
< |
fxradial = 0.5_dp * (fxii + fxji) |
1273 |
< |
fyradial = 0.5_dp * (fyii + fyji) |
1274 |
< |
fzradial = 0.5_dp * (fzii + fzji) |
1275 |
< |
|
1272 |
> |
fxradial = (fxii + fxji) |
1273 |
> |
fyradial = (fyii + fyji) |
1274 |
> |
fzradial = (fzii + fzji) |
1275 |
> |
!!$ write(*,*) fxradial, ' is fxrad; ', fyradial, ' is fyrad; ', fzradial, 'is fzrad' |
1276 |
|
#ifdef IS_MPI |
1277 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
1278 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
1279 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
1280 |
< |
|
1280 |
> |
|
1281 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
1282 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
1283 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
1285 |
|
f(1,atom1) = f(1,atom1) + fxradial |
1286 |
|
f(2,atom1) = f(2,atom1) + fyradial |
1287 |
|
f(3,atom1) = f(3,atom1) + fzradial |
1288 |
< |
|
1288 |
> |
|
1289 |
|
f(1,atom2) = f(1,atom2) - fxradial |
1290 |
|
f(2,atom2) = f(2,atom2) - fyradial |
1291 |
|
f(3,atom2) = f(3,atom2) - fzradial |
1298 |
|
id1 = atom1 |
1299 |
|
id2 = atom2 |
1300 |
|
#endif |
1301 |
< |
|
1301 |
> |
|
1302 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1303 |
< |
|
1303 |
> |
|
1304 |
|
fpair(1) = fpair(1) + fxradial |
1305 |
|
fpair(2) = fpair(2) + fyradial |
1306 |
|
fpair(3) = fpair(3) + fzradial |
1307 |
< |
|
1307 |
> |
|
1308 |
|
endif |
1309 |
|
|
1310 |
|
end subroutine do_shape_pair |
1311 |
< |
|
1311 |
> |
|
1312 |
|
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1313 |
|
|
1314 |
|
! Purpose: Compute the associated Legendre functions |
1326 |
|
! |
1327 |
|
! The original Fortran77 codes can be found here: |
1328 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1329 |
< |
|
1329 |
> |
|
1330 |
|
real (kind=dp), intent(in) :: x |
1331 |
|
integer, intent(in) :: l, m, lmax |
1332 |
|
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1343 |
|
|
1344 |
|
! start with 0,0: |
1345 |
|
PLM(0,0) = 1.0D0 |
1346 |
< |
|
1346 |
> |
|
1347 |
|
! x = +/- 1 functions are easy: |
1348 |
|
IF (abs(X).EQ.1.0D0) THEN |
1349 |
|
DO I = 1, m |
1398 |
|
|
1399 |
|
|
1400 |
|
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
1401 |
< |
|
1401 |
> |
|
1402 |
|
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
1403 |
|
! or Ln(x) or Hn(x), and their derivatives |
1404 |
|
! Input : function_type --- Function code |
1417 |
|
! |
1418 |
|
! The original Fortran77 codes can be found here: |
1419 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1420 |
< |
|
1420 |
> |
|
1421 |
|
real(kind=8), intent(in) :: x |
1422 |
|
integer, intent(in):: m, mmax |
1423 |
|
integer, intent(in):: function_type |
1424 |
|
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
1425 |
< |
|
1425 |
> |
|
1426 |
|
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
1427 |
|
integer :: k |
1428 |
|
|
1468 |
|
|
1469 |
|
|
1470 |
|
RETURN |
1471 |
< |
|
1471 |
> |
|
1472 |
|
end subroutine Orthogonal_Polynomial |
1473 |
< |
|
1473 |
> |
|
1474 |
|
subroutine deallocateShapes(this) |
1475 |
|
type(Shape), pointer :: this |
1476 |
|
|
1477 |
< |
if (associated( this%ContactFuncLValue)) then |
1478 |
< |
deallocate(this%ContactFuncLValue) |
1479 |
< |
this%ContactFuncLValue => null() |
1480 |
< |
end if |
1477 |
> |
if (associated( this%ContactFuncLValue)) then |
1478 |
> |
deallocate(this%ContactFuncLValue) |
1479 |
> |
this%ContactFuncLValue => null() |
1480 |
> |
end if |
1481 |
|
|
1482 |
< |
if (associated( this%ContactFuncMValue)) then |
1483 |
< |
deallocate( this%ContactFuncMValue) |
1484 |
< |
this%ContactFuncMValue => null() |
1485 |
< |
end if |
1486 |
< |
if (associated( this%ContactFunctionType)) then |
1487 |
< |
deallocate(this%ContactFunctionType) |
1488 |
< |
this%ContactFunctionType => null() |
1489 |
< |
end if |
1448 |
< |
|
1449 |
< |
if (associated( this%ContactFuncCoefficient)) then |
1450 |
< |
deallocate(this%ContactFuncCoefficient) |
1451 |
< |
this%ContactFuncCoefficient => null() |
1452 |
< |
end if |
1482 |
> |
if (associated( this%ContactFuncMValue)) then |
1483 |
> |
deallocate( this%ContactFuncMValue) |
1484 |
> |
this%ContactFuncMValue => null() |
1485 |
> |
end if |
1486 |
> |
if (associated( this%ContactFunctionType)) then |
1487 |
> |
deallocate(this%ContactFunctionType) |
1488 |
> |
this%ContactFunctionType => null() |
1489 |
> |
end if |
1490 |
|
|
1491 |
< |
if (associated( this%RangeFuncLValue)) then |
1492 |
< |
deallocate(this%RangeFuncLValue) |
1493 |
< |
this%RangeFuncLValue => null() |
1494 |
< |
end if |
1458 |
< |
if (associated( this%RangeFuncMValue)) then |
1459 |
< |
deallocate( this%RangeFuncMValue) |
1460 |
< |
this%RangeFuncMValue => null() |
1461 |
< |
end if |
1491 |
> |
if (associated( this%ContactFuncCoefficient)) then |
1492 |
> |
deallocate(this%ContactFuncCoefficient) |
1493 |
> |
this%ContactFuncCoefficient => null() |
1494 |
> |
end if |
1495 |
|
|
1496 |
< |
if (associated( this%RangeFunctionType)) then |
1497 |
< |
deallocate( this%RangeFunctionType) |
1498 |
< |
this%RangeFunctionType => null() |
1499 |
< |
end if |
1496 |
> |
if (associated( this%RangeFuncLValue)) then |
1497 |
> |
deallocate(this%RangeFuncLValue) |
1498 |
> |
this%RangeFuncLValue => null() |
1499 |
> |
end if |
1500 |
> |
if (associated( this%RangeFuncMValue)) then |
1501 |
> |
deallocate( this%RangeFuncMValue) |
1502 |
> |
this%RangeFuncMValue => null() |
1503 |
> |
end if |
1504 |
> |
|
1505 |
> |
if (associated( this%RangeFunctionType)) then |
1506 |
> |
deallocate( this%RangeFunctionType) |
1507 |
> |
this%RangeFunctionType => null() |
1508 |
> |
end if |
1509 |
|
if (associated( this%RangeFuncCoefficient)) then |
1510 |
|
deallocate(this%RangeFuncCoefficient) |
1511 |
|
this%RangeFuncCoefficient => null() |
1535 |
|
integer :: i |
1536 |
|
type(Shape), pointer :: thisShape |
1537 |
|
|
1538 |
< |
! First walk through and kill the shape |
1538 |
> |
! First walk through and kill the shape |
1539 |
|
do i = 1,ShapeMap%n_shapes |
1540 |
|
thisShape => ShapeMap%Shapes(i) |
1541 |
|
call deallocateShapes(thisShape) |
1542 |
|
end do |
1543 |
< |
|
1543 |
> |
|
1544 |
|
! set shape map to starting values |
1545 |
|
ShapeMap%n_shapes = 0 |
1546 |
|
ShapeMap%currentShape = 0 |
1547 |
< |
|
1548 |
< |
if (associated(ShapeMap%Shapes)) then |
1547 |
> |
|
1548 |
> |
if (associated(ShapeMap%Shapes)) then |
1549 |
|
deallocate(ShapeMap%Shapes) |
1550 |
|
ShapeMap%Shapes => null() |
1551 |
|
end if |
1558 |
|
|
1559 |
|
end subroutine destroyShapeTypes |
1560 |
|
|
1561 |
< |
|
1561 |
> |
|
1562 |
|
end module shapes |