25 |
|
|
26 |
|
public :: do_shape_pair |
27 |
|
public :: newShapeType |
28 |
+ |
public :: complete_Shape_FF |
29 |
|
|
30 |
|
|
31 |
|
type, private :: Shape |
62 |
|
type(ShapeList), save :: ShapeMap |
63 |
|
|
64 |
|
integer :: lmax |
64 |
– |
real (kind=dp), allocatable, dimension(:,:) :: plm_i, dlm_i, plm_j, dlm_j |
65 |
– |
real (kind=dp), allocatable, dimension(:) :: tm_i, dtm_i, um_i, dum_i |
66 |
– |
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 init_Shape_FF(status) |
293 |
> |
subroutine complete_Shape_FF(status) |
294 |
|
integer :: status |
295 |
|
integer :: i, j, l, m, lm, function_type |
296 |
< |
real(kind=dp) :: bigSigma, myBigSigma, thisSigma, coeff, Phunc, spi |
295 |
< |
real(kind=dp) :: costheta, cpi, theta, Pi, phi, thisDP, sigma |
296 |
> |
real(kind=dp) :: thisDP, sigma |
297 |
|
integer :: alloc_stat, iTheta, iPhi, nSteps, nAtypes, thisIP, current |
298 |
|
logical :: thisProperty |
298 |
– |
|
299 |
– |
Pi = 4.0d0 * datan(1.0d0) |
299 |
|
|
300 |
|
status = 0 |
301 |
|
if (ShapeMap%currentShape == 0) then |
303 |
|
status = -1 |
304 |
|
return |
305 |
|
end if |
306 |
< |
|
308 |
< |
bigSigma = 0.0d0 |
309 |
< |
do i = 1, ShapeMap%currentShape |
310 |
< |
|
311 |
< |
! Scan over theta and phi to |
312 |
< |
! find the largest contact in any direction.... |
313 |
< |
|
314 |
< |
myBigSigma = 0.0d0 |
315 |
< |
|
316 |
< |
do iTheta = 0, nSteps |
317 |
< |
theta = (Pi/2.0d0)*(dble(iTheta)/dble(nSteps)) |
318 |
< |
costheta = cos(theta) |
319 |
< |
|
320 |
< |
call Associated_Legendre(costheta, ShapeMap%Shapes(i)%bigL, & |
321 |
< |
ShapeMap%Shapes(i)%bigM, lmax, plm_i, dlm_i) |
322 |
< |
|
323 |
< |
do iPhi = 0, nSteps |
324 |
< |
phi = -Pi + 2.0d0 * Pi * (dble(iPhi)/dble(nSteps)) |
325 |
< |
cpi = cos(phi) |
326 |
< |
spi = sin(phi) |
327 |
< |
|
328 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(i)%bigM, & |
329 |
< |
CHEBYSHEV_TN, tm_i, dtm_i) |
330 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(i)%bigM, & |
331 |
< |
CHEBYSHEV_UN, um_i, dum_i) |
332 |
< |
|
333 |
< |
thisSigma = 0.0d0 |
334 |
< |
|
335 |
< |
do lm = 1, ShapeMap%Shapes(i)%nContactFuncs |
336 |
< |
|
337 |
< |
l = ShapeMap%Shapes(i)%ContactFuncLValue(lm) |
338 |
< |
m = ShapeMap%Shapes(i)%ContactFuncMValue(lm) |
339 |
< |
coeff = ShapeMap%Shapes(i)%ContactFuncCoefficient(lm) |
340 |
< |
function_type = ShapeMap%Shapes(i)%ContactFunctionType(lm) |
341 |
< |
|
342 |
< |
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
343 |
< |
Phunc = coeff * tm_i(m) |
344 |
< |
else |
345 |
< |
Phunc = coeff * spi * um_i(m-1) |
346 |
< |
endif |
347 |
< |
|
348 |
< |
thisSigma = thisSigma + plm_i(l,m)*Phunc |
349 |
< |
enddo |
350 |
< |
|
351 |
< |
if (thisSigma.gt.myBigSigma) myBigSigma = thisSigma |
352 |
< |
enddo |
353 |
< |
enddo |
354 |
< |
|
355 |
< |
if (myBigSigma.gt.bigSigma) bigSigma = myBigSigma |
356 |
< |
enddo |
357 |
< |
|
306 |
> |
|
307 |
|
nAtypes = getSize(atypes) |
308 |
|
|
309 |
|
if (nAtypes == 0) then |
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 |
|
|
328 |
|
ShapeMap%Shapes(current)%isLJ = .true. |
329 |
|
|
330 |
|
ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
331 |
< |
sigma = getSigma(thisIP) |
382 |
< |
ShapeMap%Shapes(current)%sigma = sigma |
383 |
< |
if (sigma .gt. bigSigma) bigSigma = thisDP |
331 |
> |
ShapeMap%Shapes(current)%sigma = getSigma(thisIP) |
332 |
|
|
333 |
|
endif |
334 |
|
|
336 |
|
|
337 |
|
haveShapeMap = .true. |
338 |
|
|
339 |
< |
end subroutine init_Shape_FF |
339 |
> |
end subroutine complete_Shape_FF |
340 |
|
|
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 |
435 |
|
real (kind=dp) :: fxji, fyji, fzji, fxjj, fyjj, fzjj |
436 |
|
real (kind=dp) :: fxradial, fyradial, fzradial |
437 |
|
|
438 |
+ |
real (kind=dp) :: plm_i(0:LMAX,0:MMAX), dlm_i(0:LMAX,0:MMAX) |
439 |
+ |
real (kind=dp) :: plm_j(0:LMAX,0:MMAX), dlm_j(0:LMAX,0:MMAX) |
440 |
+ |
real (kind=dp) :: tm_i(0:MMAX), dtm_i(0:MMAX), um_i(0:MMAX), dum_i(0:MMAX) |
441 |
+ |
real (kind=dp) :: tm_j(0:MMAX), dtm_j(0:MMAX), um_j(0:MMAX), dum_j(0:MMAX) |
442 |
+ |
|
443 |
|
if (.not.haveShapeMap) then |
444 |
|
call handleError("calc_shape", "NO SHAPEMAP!!!!") |
445 |
|
return |
447 |
|
|
448 |
|
!! We assume that the rotation matrices have already been calculated |
449 |
|
!! and placed in the A array. |
450 |
< |
|
450 |
> |
|
451 |
|
r3 = r2*rij |
452 |
|
r5 = r3*r2 |
453 |
|
|
469 |
|
#endif |
470 |
|
|
471 |
|
! use the atid to find the shape type (st) for each atom: |
516 |
– |
|
472 |
|
st1 = ShapeMap%atidToShape(atid1) |
473 |
|
st2 = ShapeMap%atidToShape(atid2) |
474 |
< |
|
474 |
> |
|
475 |
|
if (ShapeMap%Shapes(st1)%isLJ) then |
476 |
+ |
|
477 |
|
sigma_i = ShapeMap%Shapes(st1)%sigma |
478 |
|
s_i = ShapeMap%Shapes(st1)%sigma |
479 |
|
eps_i = ShapeMap%Shapes(st1)%epsilon |
514 |
|
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
515 |
|
|
516 |
|
#endif |
517 |
< |
|
517 |
> |
|
518 |
|
xi2 = xi*xi |
519 |
|
yi2 = yi*yi |
520 |
|
zi2 = zi*zi |
523 |
|
proji3 = proji*proji*proji |
524 |
|
|
525 |
|
cti = zi / rij |
526 |
+ |
|
527 |
|
dctidx = - zi * xi / r3 |
528 |
|
dctidy = - zi * yi / r3 |
529 |
|
dctidz = 1.0d0 / rij - zi2 / r3 |
547 |
|
dspiduy = xi * yi * zi / proji3 |
548 |
|
dspiduz = xi * (1.0d0 / proji - yi2 / proji3) + (xi * yi2 / proji3) |
549 |
|
|
550 |
< |
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigL, & |
551 |
< |
ShapeMap%Shapes(st1)%bigM, lmax, plm_i, dlm_i) |
550 |
> |
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
551 |
> |
ShapeMap%Shapes(st1)%bigL, LMAX, & |
552 |
> |
plm_i, dlm_i) |
553 |
|
|
554 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, & |
554 |
> |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
555 |
|
CHEBYSHEV_TN, tm_i, dtm_i) |
556 |
< |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, & |
556 |
> |
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
557 |
|
CHEBYSHEV_UN, um_i, dum_i) |
558 |
|
|
559 |
|
sigma_i = 0.0d0 |
602 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
603 |
|
endif |
604 |
|
|
605 |
< |
sigma_i = sigma_i + plm_i(l,m)*Phunc |
605 |
> |
sigma_i = sigma_i + plm_i(m,l)*Phunc |
606 |
> |
|
607 |
> |
dsigmaidx = dsigmaidx + plm_i(m,l)*dPhuncdX + & |
608 |
> |
Phunc * dlm_i(m,l) * dctidx |
609 |
> |
dsigmaidy = dsigmaidy + plm_i(m,l)*dPhuncdY + & |
610 |
> |
Phunc * dlm_i(m,l) * dctidy |
611 |
> |
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
612 |
> |
Phunc * dlm_i(m,l) * dctidz |
613 |
|
|
614 |
< |
dsigmaidx = dsigmaidx + plm_i(l,m)*dPhuncdX + & |
615 |
< |
Phunc * dlm_i(l,m) * dctidx |
616 |
< |
dsigmaidy = dsigmaidy + plm_i(l,m)*dPhuncdY + & |
617 |
< |
Phunc * dlm_i(l,m) * dctidy |
618 |
< |
dsigmaidz = dsigmaidz + plm_i(l,m)*dPhuncdZ + & |
619 |
< |
Phunc * dlm_i(l,m) * dctidz |
655 |
< |
|
656 |
< |
dsigmaidux = dsigmaidux + plm_i(l,m)* dPhuncdUx + & |
657 |
< |
Phunc * dlm_i(l,m) * dctidux |
658 |
< |
dsigmaiduy = dsigmaiduy + plm_i(l,m)* dPhuncdUy + & |
659 |
< |
Phunc * dlm_i(l,m) * dctiduy |
660 |
< |
dsigmaiduz = dsigmaiduz + plm_i(l,m)* dPhuncdUz + & |
661 |
< |
Phunc * dlm_i(l,m) * dctiduz |
614 |
> |
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
615 |
> |
Phunc * dlm_i(m,l) * dctidux |
616 |
> |
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
617 |
> |
Phunc * dlm_i(m,l) * dctiduy |
618 |
> |
dsigmaiduz = dsigmaiduz + plm_i(m,l)* dPhuncdUz + & |
619 |
> |
Phunc * dlm_i(m,l) * dctiduz |
620 |
|
|
621 |
|
end do |
622 |
|
|
644 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
645 |
|
endif |
646 |
|
|
647 |
< |
s_i = s_i + plm_i(l,m)*Phunc |
647 |
> |
s_i = s_i + plm_i(m,l)*Phunc |
648 |
|
|
649 |
< |
dsidx = dsidx + plm_i(l,m)*dPhuncdX + & |
650 |
< |
Phunc * dlm_i(l,m) * dctidx |
651 |
< |
dsidy = dsidy + plm_i(l,m)*dPhuncdY + & |
652 |
< |
Phunc * dlm_i(l,m) * dctidy |
653 |
< |
dsidz = dsidz + plm_i(l,m)*dPhuncdZ + & |
654 |
< |
Phunc * dlm_i(l,m) * dctidz |
649 |
> |
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
650 |
> |
Phunc * dlm_i(m,l) * dctidx |
651 |
> |
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
652 |
> |
Phunc * dlm_i(m,l) * dctidy |
653 |
> |
dsidz = dsidz + plm_i(m,l)*dPhuncdZ + & |
654 |
> |
Phunc * dlm_i(m,l) * dctidz |
655 |
|
|
656 |
< |
dsidux = dsidux + plm_i(l,m)* dPhuncdUx + & |
657 |
< |
Phunc * dlm_i(l,m) * dctidux |
658 |
< |
dsiduy = dsiduy + plm_i(l,m)* dPhuncdUy + & |
659 |
< |
Phunc * dlm_i(l,m) * dctiduy |
660 |
< |
dsiduz = dsiduz + plm_i(l,m)* dPhuncdUz + & |
661 |
< |
Phunc * dlm_i(l,m) * dctiduz |
656 |
> |
dsidux = dsidux + plm_i(m,l)* dPhuncdUx + & |
657 |
> |
Phunc * dlm_i(m,l) * dctidux |
658 |
> |
dsiduy = dsiduy + plm_i(m,l)* dPhuncdUy + & |
659 |
> |
Phunc * dlm_i(m,l) * dctiduy |
660 |
> |
dsiduz = dsiduz + plm_i(m,l)* dPhuncdUz + & |
661 |
> |
Phunc * dlm_i(m,l) * dctiduz |
662 |
|
|
663 |
|
end do |
664 |
|
|
686 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
687 |
|
endif |
688 |
|
|
689 |
< |
eps_i = eps_i + plm_i(l,m)*Phunc |
689 |
> |
eps_i = eps_i + plm_i(m,l)*Phunc |
690 |
|
|
691 |
< |
depsidx = depsidx + plm_i(l,m)*dPhuncdX + & |
692 |
< |
Phunc * dlm_i(l,m) * dctidx |
693 |
< |
depsidy = depsidy + plm_i(l,m)*dPhuncdY + & |
694 |
< |
Phunc * dlm_i(l,m) * dctidy |
695 |
< |
depsidz = depsidz + plm_i(l,m)*dPhuncdZ + & |
696 |
< |
Phunc * dlm_i(l,m) * dctidz |
691 |
> |
depsidx = depsidx + plm_i(m,l)*dPhuncdX + & |
692 |
> |
Phunc * dlm_i(m,l) * dctidx |
693 |
> |
depsidy = depsidy + plm_i(m,l)*dPhuncdY + & |
694 |
> |
Phunc * dlm_i(m,l) * dctidy |
695 |
> |
depsidz = depsidz + plm_i(m,l)*dPhuncdZ + & |
696 |
> |
Phunc * dlm_i(m,l) * dctidz |
697 |
|
|
698 |
< |
depsidux = depsidux + plm_i(l,m)* dPhuncdUx + & |
699 |
< |
Phunc * dlm_i(l,m) * dctidux |
700 |
< |
depsiduy = depsiduy + plm_i(l,m)* dPhuncdUy + & |
701 |
< |
Phunc * dlm_i(l,m) * dctiduy |
702 |
< |
depsiduz = depsiduz + plm_i(l,m)* dPhuncdUz + & |
703 |
< |
Phunc * dlm_i(l,m) * dctiduz |
698 |
> |
depsidux = depsidux + plm_i(m,l)* dPhuncdUx + & |
699 |
> |
Phunc * dlm_i(m,l) * dctidux |
700 |
> |
depsiduy = depsiduy + plm_i(m,l)* dPhuncdUy + & |
701 |
> |
Phunc * dlm_i(m,l) * dctiduy |
702 |
> |
depsiduz = depsiduz + plm_i(m,l)* dPhuncdUz + & |
703 |
> |
Phunc * dlm_i(m,l) * dctiduz |
704 |
|
|
705 |
|
end do |
706 |
|
|
781 |
|
dspjduy = xj * yj * zj / projj3 |
782 |
|
dspjduz = xj * (1.0d0 / projj - yi2 / projj3) + (xj * yj2 / projj3) |
783 |
|
|
784 |
< |
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigL, & |
785 |
< |
ShapeMap%Shapes(st2)%bigM, lmax, plm_j, dlm_j) |
784 |
> |
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
785 |
> |
ShapeMap%Shapes(st2)%bigL, LMAX, & |
786 |
> |
plm_j, dlm_j) |
787 |
|
|
788 |
< |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, & |
788 |
> |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
789 |
|
CHEBYSHEV_TN, tm_j, dtm_j) |
790 |
< |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, & |
790 |
> |
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
791 |
|
CHEBYSHEV_UN, um_j, dum_j) |
792 |
|
|
793 |
|
sigma_j = 0.0d0 |
836 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
837 |
|
endif |
838 |
|
|
839 |
< |
sigma_j = sigma_j + plm_j(l,m)*Phunc |
839 |
> |
sigma_j = sigma_j + plm_j(m,l)*Phunc |
840 |
|
|
841 |
< |
dsigmajdx = dsigmajdx + plm_j(l,m)*dPhuncdX + & |
842 |
< |
Phunc * dlm_j(l,m) * dctjdx |
843 |
< |
dsigmajdy = dsigmajdy + plm_j(l,m)*dPhuncdY + & |
844 |
< |
Phunc * dlm_j(l,m) * dctjdy |
845 |
< |
dsigmajdz = dsigmajdz + plm_j(l,m)*dPhuncdZ + & |
846 |
< |
Phunc * dlm_j(l,m) * dctjdz |
841 |
> |
dsigmajdx = dsigmajdx + plm_j(m,l)*dPhuncdX + & |
842 |
> |
Phunc * dlm_j(m,l) * dctjdx |
843 |
> |
dsigmajdy = dsigmajdy + plm_j(m,l)*dPhuncdY + & |
844 |
> |
Phunc * dlm_j(m,l) * dctjdy |
845 |
> |
dsigmajdz = dsigmajdz + plm_j(m,l)*dPhuncdZ + & |
846 |
> |
Phunc * dlm_j(m,l) * dctjdz |
847 |
|
|
848 |
< |
dsigmajdux = dsigmajdux + plm_j(l,m)* dPhuncdUx + & |
849 |
< |
Phunc * dlm_j(l,m) * dctjdux |
850 |
< |
dsigmajduy = dsigmajduy + plm_j(l,m)* dPhuncdUy + & |
851 |
< |
Phunc * dlm_j(l,m) * dctjduy |
852 |
< |
dsigmajduz = dsigmajduz + plm_j(l,m)* dPhuncdUz + & |
853 |
< |
Phunc * dlm_j(l,m) * dctjduz |
848 |
> |
dsigmajdux = dsigmajdux + plm_j(m,l)* dPhuncdUx + & |
849 |
> |
Phunc * dlm_j(m,l) * dctjdux |
850 |
> |
dsigmajduy = dsigmajduy + plm_j(m,l)* dPhuncdUy + & |
851 |
> |
Phunc * dlm_j(m,l) * dctjduy |
852 |
> |
dsigmajduz = dsigmajduz + plm_j(m,l)* dPhuncdUz + & |
853 |
> |
Phunc * dlm_j(m,l) * dctjduz |
854 |
|
|
855 |
|
end do |
856 |
|
|
878 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
879 |
|
endif |
880 |
|
|
881 |
< |
s_j = s_j + plm_j(l,m)*Phunc |
881 |
> |
s_j = s_j + plm_j(m,l)*Phunc |
882 |
|
|
883 |
< |
dsjdx = dsjdx + plm_j(l,m)*dPhuncdX + & |
884 |
< |
Phunc * dlm_j(l,m) * dctjdx |
885 |
< |
dsjdy = dsjdy + plm_j(l,m)*dPhuncdY + & |
886 |
< |
Phunc * dlm_j(l,m) * dctjdy |
887 |
< |
dsjdz = dsjdz + plm_j(l,m)*dPhuncdZ + & |
888 |
< |
Phunc * dlm_j(l,m) * dctjdz |
883 |
> |
dsjdx = dsjdx + plm_j(m,l)*dPhuncdX + & |
884 |
> |
Phunc * dlm_j(m,l) * dctjdx |
885 |
> |
dsjdy = dsjdy + plm_j(m,l)*dPhuncdY + & |
886 |
> |
Phunc * dlm_j(m,l) * dctjdy |
887 |
> |
dsjdz = dsjdz + plm_j(m,l)*dPhuncdZ + & |
888 |
> |
Phunc * dlm_j(m,l) * dctjdz |
889 |
|
|
890 |
< |
dsjdux = dsjdux + plm_j(l,m)* dPhuncdUx + & |
891 |
< |
Phunc * dlm_j(l,m) * dctjdux |
892 |
< |
dsjduy = dsjduy + plm_j(l,m)* dPhuncdUy + & |
893 |
< |
Phunc * dlm_j(l,m) * dctjduy |
894 |
< |
dsjduz = dsjduz + plm_j(l,m)* dPhuncdUz + & |
895 |
< |
Phunc * dlm_j(l,m) * dctjduz |
890 |
> |
dsjdux = dsjdux + plm_j(m,l)* dPhuncdUx + & |
891 |
> |
Phunc * dlm_j(m,l) * dctjdux |
892 |
> |
dsjduy = dsjduy + plm_j(m,l)* dPhuncdUy + & |
893 |
> |
Phunc * dlm_j(m,l) * dctjduy |
894 |
> |
dsjduz = dsjduz + plm_j(m,l)* dPhuncdUz + & |
895 |
> |
Phunc * dlm_j(m,l) * dctjduz |
896 |
|
|
897 |
|
end do |
898 |
|
|
920 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
921 |
|
endif |
922 |
|
|
923 |
< |
eps_j = eps_j + plm_j(l,m)*Phunc |
923 |
> |
eps_j = eps_j + plm_j(m,l)*Phunc |
924 |
|
|
925 |
< |
depsjdx = depsjdx + plm_j(l,m)*dPhuncdX + & |
926 |
< |
Phunc * dlm_j(l,m) * dctjdx |
927 |
< |
depsjdy = depsjdy + plm_j(l,m)*dPhuncdY + & |
928 |
< |
Phunc * dlm_j(l,m) * dctjdy |
929 |
< |
depsjdz = depsjdz + plm_j(l,m)*dPhuncdZ + & |
930 |
< |
Phunc * dlm_j(l,m) * dctjdz |
925 |
> |
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
926 |
> |
Phunc * dlm_j(m,l) * dctjdx |
927 |
> |
depsjdy = depsjdy + plm_j(m,l)*dPhuncdY + & |
928 |
> |
Phunc * dlm_j(m,l) * dctjdy |
929 |
> |
depsjdz = depsjdz + plm_j(m,l)*dPhuncdZ + & |
930 |
> |
Phunc * dlm_j(m,l) * dctjdz |
931 |
|
|
932 |
< |
depsjdux = depsjdux + plm_j(l,m)* dPhuncdUx + & |
933 |
< |
Phunc * dlm_j(l,m) * dctjdux |
934 |
< |
depsjduy = depsjduy + plm_j(l,m)* dPhuncdUy + & |
935 |
< |
Phunc * dlm_j(l,m) * dctjduy |
936 |
< |
depsjduz = depsjduz + plm_j(l,m)* dPhuncdUz + & |
937 |
< |
Phunc * dlm_j(l,m) * dctjduz |
932 |
> |
depsjdux = depsjdux + plm_j(m,l)* dPhuncdUx + & |
933 |
> |
Phunc * dlm_j(m,l) * dctjdux |
934 |
> |
depsjduy = depsjduy + plm_j(m,l)* dPhuncdUy + & |
935 |
> |
Phunc * dlm_j(m,l) * dctjduy |
936 |
> |
depsjduz = depsjduz + plm_j(m,l)* dPhuncdUz + & |
937 |
> |
Phunc * dlm_j(m,l) * dctjduz |
938 |
|
|
939 |
|
end do |
940 |
|
|
1151 |
|
|
1152 |
|
end subroutine do_shape_pair |
1153 |
|
|
1154 |
< |
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1155 |
< |
|
1154 |
> |
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1155 |
> |
|
1156 |
|
! Purpose: Compute the associated Legendre functions |
1157 |
|
! Plm(x) and their derivatives Plm'(x) |
1158 |
|
! Input : x --- Argument of Plm(x) |
1169 |
|
! The original Fortran77 codes can be found here: |
1170 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1171 |
|
|
1172 |
< |
real (kind=8), intent(in) :: x |
1172 |
> |
real (kind=dp), intent(in) :: x |
1173 |
|
integer, intent(in) :: l, m, lmax |
1174 |
< |
real (kind=8), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1174 |
> |
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1175 |
|
integer :: i, j, ls |
1176 |
< |
real (kind=8) :: xq, xs |
1176 |
> |
real (kind=dp) :: xq, xs |
1177 |
|
|
1178 |
|
! zero out both arrays: |
1179 |
|
DO I = 0, m |
1180 |
|
DO J = 0, l |
1181 |
< |
PLM(J,I) = 0.0D0 |
1182 |
< |
DLM(J,I) = 0.0D0 |
1181 |
> |
PLM(J,I) = 0.0_dp |
1182 |
> |
DLM(J,I) = 0.0_dp |
1183 |
|
end DO |
1184 |
|
end DO |
1185 |
|
|
1212 |
|
DO I = 1, l |
1213 |
|
PLM(I, I) = -LS*(2.0D0*I-1.0D0)*XQ*PLM(I-1, I-1) |
1214 |
|
enddo |
1215 |
< |
|
1215 |
> |
|
1216 |
|
DO I = 0, l |
1217 |
|
PLM(I, I+1)=(2.0D0*I+1.0D0)*X*PLM(I, I) |
1218 |
|
enddo |
1219 |
< |
|
1219 |
> |
|
1220 |
|
DO I = 0, l |
1221 |
|
DO J = I+2, m |
1222 |
|
PLM(I, J)=((2.0D0*J-1.0D0)*X*PLM(I,J-1) - & |
1223 |
|
(I+J-1.0D0)*PLM(I,J-2))/(J-I) |
1224 |
|
end DO |
1225 |
|
end DO |
1226 |
< |
|
1226 |
> |
|
1227 |
|
DLM(0, 0)=0.0D0 |
1269 |
– |
|
1228 |
|
DO J = 1, m |
1229 |
|
DLM(0, J)=LS*J*(PLM(0,J-1)-X*PLM(0,J))/XS |
1230 |
|
end DO |
1231 |
< |
|
1231 |
> |
|
1232 |
|
DO I = 1, l |
1233 |
|
DO J = I, m |
1234 |
|
DLM(I,J) = LS*I*X*PLM(I, J)/XS + (J+I)*(J-I+1.0D0)/XQ*PLM(I-1, J) |
1235 |
|
end DO |
1236 |
|
end DO |
1237 |
< |
|
1237 |
> |
|
1238 |
|
RETURN |
1239 |
|
END SUBROUTINE Associated_Legendre |
1240 |
|
|
1241 |
|
|
1242 |
< |
subroutine Orthogonal_Polynomial(x, m, function_type, pl, dpl) |
1242 |
> |
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
1243 |
|
|
1244 |
|
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
1245 |
|
! or Ln(x) or Hn(x), and their derivatives |
1261 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1262 |
|
|
1263 |
|
real(kind=8), intent(in) :: x |
1264 |
< |
integer, intent(in):: m |
1264 |
> |
integer, intent(in):: m, mmax |
1265 |
|
integer, intent(in):: function_type |
1266 |
< |
real(kind=8), dimension(0:m), intent(inout) :: pl, dpl |
1266 |
> |
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
1267 |
|
|
1268 |
|
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
1269 |
|
integer :: k |
1307 |
|
DY0 = DY1 |
1308 |
|
DY1 = DYN |
1309 |
|
end DO |
1310 |
+ |
|
1311 |
+ |
|
1312 |
|
RETURN |
1313 |
|
|
1314 |
|
end subroutine Orthogonal_Polynomial |
1320 |
|
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1321 |
|
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1322 |
|
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1323 |
< |
myAtid, status) |
1323 |
> |
myATID, status) |
1324 |
|
|
1325 |
|
use definitions |
1326 |
|
use shapes, only: newShapeType |
1329 |
|
integer :: nRangeFuncs |
1330 |
|
integer :: nStrengthFuncs |
1331 |
|
integer :: status |
1332 |
< |
integer :: myAtid |
1332 |
> |
integer :: myATID |
1333 |
|
|
1334 |
|
integer, dimension(nContactFuncs) :: ContactFuncLValue |
1335 |
|
integer, dimension(nContactFuncs) :: ContactFuncMValue |
1349 |
|
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1350 |
|
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1351 |
|
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1352 |
< |
myAtid, status) |
1352 |
> |
myATID, status) |
1353 |
|
|
1354 |
|
return |
1355 |
|
end subroutine makeShape |
1356 |
+ |
|
1357 |
+ |
subroutine completeShapeFF(status) |
1358 |
+ |
|
1359 |
+ |
use shapes, only: complete_Shape_FF |
1360 |
+ |
|
1361 |
+ |
integer, intent(out) :: status |
1362 |
+ |
integer :: myStatus |
1363 |
+ |
|
1364 |
+ |
myStatus = 0 |
1365 |
+ |
|
1366 |
+ |
call complete_Shape_FF(myStatus) |
1367 |
+ |
|
1368 |
+ |
status = myStatus |
1369 |
+ |
|
1370 |
+ |
return |
1371 |
+ |
end subroutine completeShapeFF |
1372 |
+ |
|