62 |
|
type(ShapeList), save :: ShapeMap |
63 |
|
|
64 |
|
integer :: lmax |
65 |
– |
real (kind=dp), allocatable, dimension(:,:) :: plm_i, dlm_i, plm_j, dlm_j |
66 |
– |
real (kind=dp), allocatable, dimension(:) :: tm_i, dtm_i, um_i, dum_i |
67 |
– |
real (kind=dp), allocatable, dimension(:) :: tm_j, dtm_j, um_j, dum_j |
65 |
|
|
66 |
|
contains |
67 |
|
|
70 |
|
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
71 |
|
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
72 |
|
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
73 |
< |
myAtid, status) |
73 |
> |
myATID, status) |
74 |
|
|
75 |
|
integer :: nContactFuncs |
76 |
|
integer :: nRangeFuncs |
77 |
|
integer :: nStrengthFuncs |
78 |
|
integer :: shape_ident |
79 |
|
integer :: status |
80 |
< |
integer :: myAtid |
80 |
> |
integer :: myATID |
81 |
|
integer :: bigL |
82 |
|
integer :: bigM |
83 |
|
integer :: j, me, nShapeTypes, nLJTypes, ntypes, current, alloc_stat |
112 |
|
|
113 |
|
ntypes = getSize(atypes) |
114 |
|
|
115 |
< |
allocate(ShapeMap%atidToShape(ntypes)) |
115 |
> |
allocate(ShapeMap%atidToShape(0:ntypes)) |
116 |
|
end if |
117 |
|
|
118 |
|
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
125 |
|
return |
126 |
|
endif |
127 |
|
|
128 |
< |
call getElementProperty(atypes, myAtid, "c_ident", me) |
128 |
> |
call getElementProperty(atypes, myATID, 'c_ident', me) |
129 |
> |
|
130 |
|
ShapeMap%atidToShape(me) = current |
131 |
|
ShapeMap%Shapes(current)%atid = me |
132 |
|
ShapeMap%Shapes(current)%nContactFuncs = nContactFuncs |
186 |
|
integer, intent(out) :: stat |
187 |
|
integer :: alloc_stat |
188 |
|
|
189 |
+ |
stat = 0 |
190 |
|
if (associated(myShape%contactFuncLValue)) then |
191 |
|
deallocate(myShape%contactFuncLValue) |
192 |
|
endif |
252 |
|
stat = -1 |
253 |
|
return |
254 |
|
endif |
255 |
< |
|
255 |
> |
|
256 |
|
if (associated(myShape%strengthFuncLValue)) then |
257 |
|
deallocate(myShape%strengthFuncLValue) |
258 |
|
endif |
286 |
|
return |
287 |
|
endif |
288 |
|
|
289 |
+ |
return |
290 |
+ |
|
291 |
|
end subroutine allocateShape |
292 |
|
|
293 |
|
subroutine complete_Shape_FF(status) |
311 |
|
return |
312 |
|
end if |
313 |
|
|
314 |
< |
do i = 1, nAtypes |
314 |
> |
! atypes comes from c side |
315 |
> |
do i = 0, nAtypes |
316 |
|
|
317 |
|
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
318 |
|
|
341 |
|
subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
342 |
|
pot, A, f, t, do_pot) |
343 |
|
|
344 |
+ |
INTEGER, PARAMETER:: LMAX = 64 |
345 |
+ |
INTEGER, PARAMETER:: MMAX = 64 |
346 |
+ |
|
347 |
|
integer, intent(in) :: atom1, atom2 |
348 |
|
real (kind=dp), intent(inout) :: rij, r2 |
349 |
|
real (kind=dp), dimension(3), intent(in) :: d |
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 |
384 |
|
real (kind=dp) :: Phunc, sigma, s, eps, rtdenom, rt |
437 |
|
real (kind=dp) :: fxji, fyji, fzji, fxjj, fyjj, fzjj |
438 |
|
real (kind=dp) :: fxradial, fyradial, fzradial |
439 |
|
|
440 |
+ |
real (kind=dp) :: plm_i(0:LMAX,0:MMAX), dlm_i(0:LMAX,0:MMAX) |
441 |
+ |
real (kind=dp) :: plm_j(0:LMAX,0:MMAX), dlm_j(0:LMAX,0:MMAX) |
442 |
+ |
real (kind=dp) :: tm_i(0:MMAX), dtm_i(0:MMAX), um_i(0:MMAX), dum_i(0:MMAX) |
443 |
+ |
real (kind=dp) :: tm_j(0:MMAX), dtm_j(0:MMAX), um_j(0:MMAX), dum_j(0:MMAX) |
444 |
+ |
|
445 |
|
if (.not.haveShapeMap) then |
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. |
459 |
< |
|
459 |
> |
|
460 |
|
r3 = r2*rij |
461 |
|
r5 = r3*r2 |
462 |
|
|
478 |
|
#endif |
479 |
|
|
480 |
|
! use the atid to find the shape type (st) for each atom: |
462 |
– |
|
481 |
|
st1 = ShapeMap%atidToShape(atid1) |
482 |
|
st2 = ShapeMap%atidToShape(atid2) |
483 |
< |
|
483 |
> |
|
484 |
|
if (ShapeMap%Shapes(st1)%isLJ) then |
485 |
+ |
|
486 |
|
sigma_i = ShapeMap%Shapes(st1)%sigma |
487 |
|
s_i = ShapeMap%Shapes(st1)%sigma |
488 |
|
eps_i = ShapeMap%Shapes(st1)%epsilon |
523 |
|
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
524 |
|
|
525 |
|
#endif |
526 |
< |
|
526 |
> |
|
527 |
|
xi2 = xi*xi |
528 |
|
yi2 = yi*yi |
529 |
< |
zi2 = zi*zi |
511 |
< |
|
512 |
< |
proji = sqrt(xi2 + yi2) |
513 |
< |
proji3 = proji*proji*proji |
514 |
< |
|
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 |
524 |
– |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
525 |
– |
dcpidy = - xi * yi / proji3 |
570 |
|
dcpidz = 0.0d0 |
571 |
< |
dcpidux = xi * yi * zi / proji3 |
528 |
< |
dcpiduy = -zi * (1.0d0 / proji - xi2 / proji3) |
529 |
< |
dcpiduz = -yi * (1.0d0 / proji - xi2 / proji3) - (xi2 * yi / proji3) |
571 |
> |
dcpiduz = -yi / proji |
572 |
|
|
573 |
|
spi = yi / proji |
532 |
– |
dspidx = - xi * yi / proji3 |
533 |
– |
dspidy = 1.0d0 / proji - yi2 / proji3 |
574 |
|
dspidz = 0.0d0 |
575 |
< |
dspidux = -zi * (1.0d0 / proji - yi2 / proji3) |
576 |
< |
dspiduy = xi * yi * zi / proji3 |
537 |
< |
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)%bigL, & |
579 |
< |
ShapeMap%Shapes(st1)%bigM, lmax, plm_i, dlm_i) |
578 |
> |
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
579 |
> |
ShapeMap%Shapes(st1)%bigL, LMAX, & |
580 |
> |
plm_i, dlm_i) |
581 |
|
|
582 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, & |
582 |
> |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
583 |
|
CHEBYSHEV_TN, tm_i, dtm_i) |
584 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, & |
584 |
> |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
585 |
|
CHEBYSHEV_UN, um_i, dum_i) |
586 |
|
|
587 |
|
sigma_i = 0.0d0 |
630 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
631 |
|
endif |
632 |
|
|
633 |
< |
sigma_i = sigma_i + plm_i(l,m)*Phunc |
633 |
> |
sigma_i = sigma_i + plm_i(m,l)*Phunc |
634 |
> |
|
635 |
> |
dsigmaidx = dsigmaidx + plm_i(m,l)*dPhuncdX + & |
636 |
> |
Phunc * dlm_i(m,l) * dctidx |
637 |
> |
dsigmaidy = dsigmaidy + plm_i(m,l)*dPhuncdY + & |
638 |
> |
Phunc * dlm_i(m,l) * dctidy |
639 |
> |
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
640 |
> |
Phunc * dlm_i(m,l) * dctidz |
641 |
|
|
642 |
< |
dsigmaidx = dsigmaidx + plm_i(l,m)*dPhuncdX + & |
643 |
< |
Phunc * dlm_i(l,m) * dctidx |
644 |
< |
dsigmaidy = dsigmaidy + plm_i(l,m)*dPhuncdY + & |
645 |
< |
Phunc * dlm_i(l,m) * dctidy |
646 |
< |
dsigmaidz = dsigmaidz + plm_i(l,m)*dPhuncdZ + & |
647 |
< |
Phunc * dlm_i(l,m) * dctidz |
601 |
< |
|
602 |
< |
dsigmaidux = dsigmaidux + plm_i(l,m)* dPhuncdUx + & |
603 |
< |
Phunc * dlm_i(l,m) * dctidux |
604 |
< |
dsigmaiduy = dsigmaiduy + plm_i(l,m)* dPhuncdUy + & |
605 |
< |
Phunc * dlm_i(l,m) * dctiduy |
606 |
< |
dsigmaiduz = dsigmaiduz + plm_i(l,m)* dPhuncdUz + & |
607 |
< |
Phunc * dlm_i(l,m) * dctiduz |
642 |
> |
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
643 |
> |
Phunc * dlm_i(m,l) * dctidux |
644 |
> |
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
645 |
> |
Phunc * dlm_i(m,l) * dctiduy |
646 |
> |
dsigmaiduz = dsigmaiduz + plm_i(m,l)* dPhuncdUz + & |
647 |
> |
Phunc * dlm_i(m,l) * dctiduz |
648 |
|
|
649 |
|
end do |
650 |
|
|
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 |
675 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
676 |
|
endif |
677 |
|
|
678 |
< |
s_i = s_i + plm_i(l,m)*Phunc |
678 |
> |
s_i = s_i + plm_i(m,l)*Phunc |
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 + & |
685 |
> |
Phunc * dlm_i(m,l) * dctidy |
686 |
> |
dsidz = dsidz + plm_i(m,l)*dPhuncdZ + & |
687 |
> |
Phunc * dlm_i(m,l) * dctidz |
688 |
|
|
689 |
< |
dsidx = dsidx + plm_i(l,m)*dPhuncdX + & |
690 |
< |
Phunc * dlm_i(l,m) * dctidx |
691 |
< |
dsidy = dsidy + plm_i(l,m)*dPhuncdY + & |
692 |
< |
Phunc * dlm_i(l,m) * dctidy |
693 |
< |
dsidz = dsidz + plm_i(l,m)*dPhuncdZ + & |
694 |
< |
Phunc * dlm_i(l,m) * dctidz |
643 |
< |
|
644 |
< |
dsidux = dsidux + plm_i(l,m)* dPhuncdUx + & |
645 |
< |
Phunc * dlm_i(l,m) * dctidux |
646 |
< |
dsiduy = dsiduy + plm_i(l,m)* dPhuncdUy + & |
647 |
< |
Phunc * dlm_i(l,m) * dctiduy |
648 |
< |
dsiduz = dsiduz + plm_i(l,m)* dPhuncdUz + & |
649 |
< |
Phunc * dlm_i(l,m) * dctiduz |
689 |
> |
dsidux = dsidux + plm_i(m,l)* dPhuncdUx + & |
690 |
> |
Phunc * dlm_i(m,l) * dctidux |
691 |
> |
dsiduy = dsiduy + plm_i(m,l)* dPhuncdUy + & |
692 |
> |
Phunc * dlm_i(m,l) * dctiduy |
693 |
> |
dsiduz = dsiduz + plm_i(m,l)* dPhuncdUz + & |
694 |
> |
Phunc * dlm_i(m,l) * dctiduz |
695 |
|
|
696 |
|
end do |
697 |
|
|
719 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
720 |
|
endif |
721 |
|
|
722 |
< |
eps_i = eps_i + plm_i(l,m)*Phunc |
722 |
> |
eps_i = eps_i + plm_i(m,l)*Phunc |
723 |
|
|
724 |
< |
depsidx = depsidx + plm_i(l,m)*dPhuncdX + & |
725 |
< |
Phunc * dlm_i(l,m) * dctidx |
726 |
< |
depsidy = depsidy + plm_i(l,m)*dPhuncdY + & |
727 |
< |
Phunc * dlm_i(l,m) * dctidy |
728 |
< |
depsidz = depsidz + plm_i(l,m)*dPhuncdZ + & |
729 |
< |
Phunc * dlm_i(l,m) * dctidz |
724 |
> |
depsidx = depsidx + plm_i(m,l)*dPhuncdX + & |
725 |
> |
Phunc * dlm_i(m,l) * dctidx |
726 |
> |
depsidy = depsidy + plm_i(m,l)*dPhuncdY + & |
727 |
> |
Phunc * dlm_i(m,l) * dctidy |
728 |
> |
depsidz = depsidz + plm_i(m,l)*dPhuncdZ + & |
729 |
> |
Phunc * dlm_i(m,l) * dctidz |
730 |
|
|
731 |
< |
depsidux = depsidux + plm_i(l,m)* dPhuncdUx + & |
732 |
< |
Phunc * dlm_i(l,m) * dctidux |
733 |
< |
depsiduy = depsiduy + plm_i(l,m)* dPhuncdUy + & |
734 |
< |
Phunc * dlm_i(l,m) * dctiduy |
735 |
< |
depsiduz = depsiduz + plm_i(l,m)* dPhuncdUz + & |
736 |
< |
Phunc * dlm_i(l,m) * dctiduz |
731 |
> |
depsidux = depsidux + plm_i(m,l)* dPhuncdUx + & |
732 |
> |
Phunc * dlm_i(m,l) * dctidux |
733 |
> |
depsiduy = depsiduy + plm_i(m,l)* dPhuncdUy + & |
734 |
> |
Phunc * dlm_i(m,l) * dctiduy |
735 |
> |
depsiduz = depsiduz + plm_i(m,l)* dPhuncdUz + & |
736 |
> |
Phunc * dlm_i(m,l) * dctiduz |
737 |
|
|
738 |
|
end do |
739 |
|
|
786 |
|
xj2 = xj*xj |
787 |
|
yj2 = yj*yj |
788 |
|
zj2 = zj*zj |
744 |
– |
|
745 |
– |
projj = sqrt(xj2 + yj2) |
746 |
– |
projj3 = projj*projj*projj |
747 |
– |
|
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 |
< |
cpj = xj / projj |
802 |
< |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
803 |
< |
dcpjdy = - xj * yj / projj3 |
804 |
< |
dcpjdz = 0.0d0 |
805 |
< |
dcpjdux = xj * yj * zj / projj3 |
806 |
< |
dcpjduy = -zj * (1.0d0 / projj - xj2 / projj3) |
807 |
< |
dcpjduz = -yj * (1.0d0 / projj - xj2 / projj3) - (xj2 * yj / projj3) |
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 |
829 |
> |
dcpjdz = 0.0d0 |
830 |
> |
dcpjduz = -yj / projj |
831 |
|
|
832 |
|
spj = yj / projj |
765 |
– |
dspjdx = - xj * yj / projj3 |
766 |
– |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
833 |
|
dspjdz = 0.0d0 |
834 |
< |
dspjdux = -zj * (1.0d0 / projj - yj2 / projj3) |
835 |
< |
dspjduy = xj * yj * zj / projj3 |
836 |
< |
dspjduz = xj * (1.0d0 / projj - yi2 / projj3) + (xj * yj2 / projj3) |
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) |
839 |
|
|
840 |
< |
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigL, & |
773 |
< |
ShapeMap%Shapes(st2)%bigM, lmax, plm_j, dlm_j) |
774 |
< |
|
775 |
< |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, & |
840 |
> |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
841 |
|
CHEBYSHEV_TN, tm_j, dtm_j) |
842 |
< |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, & |
842 |
> |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
843 |
|
CHEBYSHEV_UN, um_j, dum_j) |
844 |
|
|
845 |
|
sigma_j = 0.0d0 |
888 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
889 |
|
endif |
890 |
|
|
891 |
< |
sigma_j = sigma_j + plm_j(l,m)*Phunc |
891 |
> |
sigma_j = sigma_j + plm_j(m,l)*Phunc |
892 |
|
|
893 |
< |
dsigmajdx = dsigmajdx + plm_j(l,m)*dPhuncdX + & |
894 |
< |
Phunc * dlm_j(l,m) * dctjdx |
895 |
< |
dsigmajdy = dsigmajdy + plm_j(l,m)*dPhuncdY + & |
896 |
< |
Phunc * dlm_j(l,m) * dctjdy |
897 |
< |
dsigmajdz = dsigmajdz + plm_j(l,m)*dPhuncdZ + & |
898 |
< |
Phunc * dlm_j(l,m) * dctjdz |
893 |
> |
dsigmajdx = dsigmajdx + plm_j(m,l)*dPhuncdX + & |
894 |
> |
Phunc * dlm_j(m,l) * dctjdx |
895 |
> |
dsigmajdy = dsigmajdy + plm_j(m,l)*dPhuncdY + & |
896 |
> |
Phunc * dlm_j(m,l) * dctjdy |
897 |
> |
dsigmajdz = dsigmajdz + plm_j(m,l)*dPhuncdZ + & |
898 |
> |
Phunc * dlm_j(m,l) * dctjdz |
899 |
|
|
900 |
< |
dsigmajdux = dsigmajdux + plm_j(l,m)* dPhuncdUx + & |
901 |
< |
Phunc * dlm_j(l,m) * dctjdux |
902 |
< |
dsigmajduy = dsigmajduy + plm_j(l,m)* dPhuncdUy + & |
903 |
< |
Phunc * dlm_j(l,m) * dctjduy |
904 |
< |
dsigmajduz = dsigmajduz + plm_j(l,m)* dPhuncdUz + & |
905 |
< |
Phunc * dlm_j(l,m) * dctjduz |
900 |
> |
dsigmajdux = dsigmajdux + plm_j(m,l)* dPhuncdUx + & |
901 |
> |
Phunc * dlm_j(m,l) * dctjdux |
902 |
> |
dsigmajduy = dsigmajduy + plm_j(m,l)* dPhuncdUy + & |
903 |
> |
Phunc * dlm_j(m,l) * dctjduy |
904 |
> |
dsigmajduz = dsigmajduz + plm_j(m,l)* dPhuncdUz + & |
905 |
> |
Phunc * dlm_j(m,l) * dctjduz |
906 |
|
|
907 |
|
end do |
908 |
|
|
930 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
931 |
|
endif |
932 |
|
|
933 |
< |
s_j = s_j + plm_j(l,m)*Phunc |
933 |
> |
s_j = s_j + plm_j(m,l)*Phunc |
934 |
|
|
935 |
< |
dsjdx = dsjdx + plm_j(l,m)*dPhuncdX + & |
936 |
< |
Phunc * dlm_j(l,m) * dctjdx |
937 |
< |
dsjdy = dsjdy + plm_j(l,m)*dPhuncdY + & |
938 |
< |
Phunc * dlm_j(l,m) * dctjdy |
939 |
< |
dsjdz = dsjdz + plm_j(l,m)*dPhuncdZ + & |
940 |
< |
Phunc * dlm_j(l,m) * dctjdz |
935 |
> |
dsjdx = dsjdx + plm_j(m,l)*dPhuncdX + & |
936 |
> |
Phunc * dlm_j(m,l) * dctjdx |
937 |
> |
dsjdy = dsjdy + plm_j(m,l)*dPhuncdY + & |
938 |
> |
Phunc * dlm_j(m,l) * dctjdy |
939 |
> |
dsjdz = dsjdz + plm_j(m,l)*dPhuncdZ + & |
940 |
> |
Phunc * dlm_j(m,l) * dctjdz |
941 |
|
|
942 |
< |
dsjdux = dsjdux + plm_j(l,m)* dPhuncdUx + & |
943 |
< |
Phunc * dlm_j(l,m) * dctjdux |
944 |
< |
dsjduy = dsjduy + plm_j(l,m)* dPhuncdUy + & |
945 |
< |
Phunc * dlm_j(l,m) * dctjduy |
946 |
< |
dsjduz = dsjduz + plm_j(l,m)* dPhuncdUz + & |
947 |
< |
Phunc * dlm_j(l,m) * dctjduz |
942 |
> |
dsjdux = dsjdux + plm_j(m,l)* dPhuncdUx + & |
943 |
> |
Phunc * dlm_j(m,l) * dctjdux |
944 |
> |
dsjduy = dsjduy + plm_j(m,l)* dPhuncdUy + & |
945 |
> |
Phunc * dlm_j(m,l) * dctjduy |
946 |
> |
dsjduz = dsjduz + plm_j(m,l)* dPhuncdUz + & |
947 |
> |
Phunc * dlm_j(m,l) * dctjduz |
948 |
|
|
949 |
|
end do |
950 |
|
|
972 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
973 |
|
endif |
974 |
|
|
975 |
< |
eps_j = eps_j + plm_j(l,m)*Phunc |
975 |
> |
eps_j = eps_j + plm_j(m,l)*Phunc |
976 |
|
|
977 |
< |
depsjdx = depsjdx + plm_j(l,m)*dPhuncdX + & |
978 |
< |
Phunc * dlm_j(l,m) * dctjdx |
979 |
< |
depsjdy = depsjdy + plm_j(l,m)*dPhuncdY + & |
980 |
< |
Phunc * dlm_j(l,m) * dctjdy |
981 |
< |
depsjdz = depsjdz + plm_j(l,m)*dPhuncdZ + & |
982 |
< |
Phunc * dlm_j(l,m) * dctjdz |
977 |
> |
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
978 |
> |
Phunc * dlm_j(m,l) * dctjdx |
979 |
> |
depsjdy = depsjdy + plm_j(m,l)*dPhuncdY + & |
980 |
> |
Phunc * dlm_j(m,l) * dctjdy |
981 |
> |
depsjdz = depsjdz + plm_j(m,l)*dPhuncdZ + & |
982 |
> |
Phunc * dlm_j(m,l) * dctjdz |
983 |
|
|
984 |
< |
depsjdux = depsjdux + plm_j(l,m)* dPhuncdUx + & |
985 |
< |
Phunc * dlm_j(l,m) * dctjdux |
986 |
< |
depsjduy = depsjduy + plm_j(l,m)* dPhuncdUy + & |
987 |
< |
Phunc * dlm_j(l,m) * dctjduy |
988 |
< |
depsjduz = depsjduz + plm_j(l,m)* dPhuncdUz + & |
989 |
< |
Phunc * dlm_j(l,m) * dctjduz |
984 |
> |
depsjdux = depsjdux + plm_j(m,l)* dPhuncdUx + & |
985 |
> |
Phunc * dlm_j(m,l) * dctjdux |
986 |
> |
depsjduy = depsjduy + plm_j(m,l)* dPhuncdUy + & |
987 |
> |
Phunc * dlm_j(m,l) * dctjduy |
988 |
> |
depsjduz = depsjduz + plm_j(m,l)* dPhuncdUz + & |
989 |
> |
Phunc * dlm_j(m,l) * dctjduz |
990 |
|
|
991 |
|
end do |
992 |
|
|
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 |
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 |
1115 |
|
tzi = dvduzi * 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) |
1231 |
< |
|
1230 |
> |
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1231 |
> |
|
1232 |
|
! Purpose: Compute the associated Legendre functions |
1233 |
|
! Plm(x) and their derivatives Plm'(x) |
1234 |
|
! Input : x --- Argument of Plm(x) |
1245 |
|
! The original Fortran77 codes can be found here: |
1246 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1247 |
|
|
1248 |
< |
real (kind=8), intent(in) :: x |
1248 |
> |
real (kind=dp), intent(in) :: x |
1249 |
|
integer, intent(in) :: l, m, lmax |
1250 |
< |
real (kind=8), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1250 |
> |
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1251 |
|
integer :: i, j, ls |
1252 |
< |
real (kind=8) :: xq, xs |
1252 |
> |
real (kind=dp) :: xq, xs |
1253 |
|
|
1254 |
|
! zero out both arrays: |
1255 |
|
DO I = 0, m |
1256 |
|
DO J = 0, l |
1257 |
< |
PLM(J,I) = 0.0D0 |
1258 |
< |
DLM(J,I) = 0.0D0 |
1257 |
> |
PLM(J,I) = 0.0_dp |
1258 |
> |
DLM(J,I) = 0.0_dp |
1259 |
|
end DO |
1260 |
|
end DO |
1261 |
|
|
1288 |
|
DO I = 1, l |
1289 |
|
PLM(I, I) = -LS*(2.0D0*I-1.0D0)*XQ*PLM(I-1, I-1) |
1290 |
|
enddo |
1291 |
< |
|
1291 |
> |
|
1292 |
|
DO I = 0, l |
1293 |
|
PLM(I, I+1)=(2.0D0*I+1.0D0)*X*PLM(I, I) |
1294 |
|
enddo |
1295 |
< |
|
1295 |
> |
|
1296 |
|
DO I = 0, l |
1297 |
|
DO J = I+2, m |
1298 |
|
PLM(I, J)=((2.0D0*J-1.0D0)*X*PLM(I,J-1) - & |
1299 |
|
(I+J-1.0D0)*PLM(I,J-2))/(J-I) |
1300 |
|
end DO |
1301 |
|
end DO |
1302 |
< |
|
1302 |
> |
|
1303 |
|
DLM(0, 0)=0.0D0 |
1215 |
– |
|
1304 |
|
DO J = 1, m |
1305 |
|
DLM(0, J)=LS*J*(PLM(0,J-1)-X*PLM(0,J))/XS |
1306 |
|
end DO |
1307 |
< |
|
1307 |
> |
|
1308 |
|
DO I = 1, l |
1309 |
|
DO J = I, m |
1310 |
|
DLM(I,J) = LS*I*X*PLM(I, J)/XS + (J+I)*(J-I+1.0D0)/XQ*PLM(I-1, J) |
1311 |
|
end DO |
1312 |
|
end DO |
1313 |
< |
|
1313 |
> |
|
1314 |
|
RETURN |
1315 |
|
END SUBROUTINE Associated_Legendre |
1316 |
|
|
1317 |
|
|
1318 |
< |
subroutine Orthogonal_Polynomial(x, m, function_type, pl, dpl) |
1318 |
> |
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
1319 |
|
|
1320 |
|
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
1321 |
|
! or Ln(x) or Hn(x), and their derivatives |
1337 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1338 |
|
|
1339 |
|
real(kind=8), intent(in) :: x |
1340 |
< |
integer, intent(in):: m |
1340 |
> |
integer, intent(in):: m, mmax |
1341 |
|
integer, intent(in):: function_type |
1342 |
< |
real(kind=8), dimension(0:m), intent(inout) :: pl, dpl |
1342 |
> |
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
1343 |
|
|
1344 |
|
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
1345 |
|
integer :: k |
1383 |
|
DY0 = DY1 |
1384 |
|
DY1 = DYN |
1385 |
|
end DO |
1386 |
+ |
|
1387 |
+ |
|
1388 |
|
RETURN |
1389 |
|
|
1390 |
|
end subroutine Orthogonal_Polynomial |
1396 |
|
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1397 |
|
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1398 |
|
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1399 |
< |
myAtid, status) |
1399 |
> |
myATID, status) |
1400 |
|
|
1401 |
|
use definitions |
1402 |
|
use shapes, only: newShapeType |
1405 |
|
integer :: nRangeFuncs |
1406 |
|
integer :: nStrengthFuncs |
1407 |
|
integer :: status |
1408 |
< |
integer :: myAtid |
1408 |
> |
integer :: myATID |
1409 |
|
|
1410 |
|
integer, dimension(nContactFuncs) :: ContactFuncLValue |
1411 |
|
integer, dimension(nContactFuncs) :: ContactFuncMValue |
1425 |
|
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1426 |
|
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1427 |
|
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1428 |
< |
myAtid, status) |
1428 |
> |
myATID, status) |
1429 |
|
|
1430 |
|
return |
1431 |
|
end subroutine makeShape |