1 |
+ |
!! |
2 |
+ |
!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
+ |
!! |
4 |
+ |
!! The University of Notre Dame grants you ("Licensee") a |
5 |
+ |
!! non-exclusive, royalty free, license to use, modify and |
6 |
+ |
!! redistribute this software in source and binary code form, provided |
7 |
+ |
!! that the following conditions are met: |
8 |
+ |
!! |
9 |
+ |
!! 1. Acknowledgement of the program authors must be made in any |
10 |
+ |
!! publication of scientific results based in part on use of the |
11 |
+ |
!! program. An acceptable form of acknowledgement is citation of |
12 |
+ |
!! the article in which the program was described (Matthew |
13 |
+ |
!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 |
+ |
!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 |
+ |
!! Parallel Simulation Engine for Molecular Dynamics," |
16 |
+ |
!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 |
+ |
!! |
18 |
+ |
!! 2. Redistributions of source code must retain the above copyright |
19 |
+ |
!! notice, this list of conditions and the following disclaimer. |
20 |
+ |
!! |
21 |
+ |
!! 3. Redistributions in binary form must reproduce the above copyright |
22 |
+ |
!! notice, this list of conditions and the following disclaimer in the |
23 |
+ |
!! documentation and/or other materials provided with the |
24 |
+ |
!! distribution. |
25 |
+ |
!! |
26 |
+ |
!! This software is provided "AS IS," without a warranty of any |
27 |
+ |
!! kind. All express or implied conditions, representations and |
28 |
+ |
!! warranties, including any implied warranty of merchantability, |
29 |
+ |
!! fitness for a particular purpose or non-infringement, are hereby |
30 |
+ |
!! excluded. The University of Notre Dame and its licensors shall not |
31 |
+ |
!! be liable for any damages suffered by licensee as a result of |
32 |
+ |
!! using, modifying or distributing the software or its |
33 |
+ |
!! derivatives. In no event will the University of Notre Dame or its |
34 |
+ |
!! licensors be liable for any lost revenue, profit or data, or for |
35 |
+ |
!! direct, indirect, special, consequential, incidental or punitive |
36 |
+ |
!! damages, however caused and regardless of the theory of liability, |
37 |
+ |
!! arising out of the use of or inability to use software, even if the |
38 |
+ |
!! University of Notre Dame has been advised of the possibility of |
39 |
+ |
!! such damages. |
40 |
+ |
!! |
41 |
+ |
|
42 |
+ |
|
43 |
|
module shapes |
44 |
|
|
45 |
|
use force_globals |
55 |
|
implicit none |
56 |
|
|
57 |
|
PRIVATE |
58 |
< |
|
58 |
> |
|
59 |
|
INTEGER, PARAMETER:: CHEBYSHEV_TN = 1 |
60 |
|
INTEGER, PARAMETER:: CHEBYSHEV_UN = 2 |
61 |
|
INTEGER, PARAMETER:: LAGUERRE = 3 |
68 |
|
public :: do_shape_pair |
69 |
|
public :: newShapeType |
70 |
|
public :: complete_Shape_FF |
71 |
+ |
public :: destroyShapeTypes |
72 |
|
|
30 |
– |
|
73 |
|
type, private :: Shape |
74 |
|
integer :: atid |
75 |
|
integer :: nContactFuncs |
93 |
|
real ( kind = dp ) :: epsilon |
94 |
|
real ( kind = dp ) :: sigma |
95 |
|
end type Shape |
96 |
< |
|
96 |
> |
|
97 |
|
type, private :: ShapeList |
98 |
|
integer :: n_shapes = 0 |
99 |
|
integer :: currentShape = 0 |
100 |
|
type (Shape), pointer :: Shapes(:) => null() |
101 |
|
integer, pointer :: atidToShape(:) => null() |
102 |
|
end type ShapeList |
103 |
< |
|
103 |
> |
|
104 |
|
type(ShapeList), save :: ShapeMap |
105 |
|
|
106 |
|
integer :: lmax |
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 |
107 |
|
|
108 |
|
contains |
109 |
|
|
144 |
|
|
145 |
|
call getMatchingElementList(atypes, "is_Shape", .true., & |
146 |
|
nShapeTypes, MatchList) |
147 |
< |
|
147 |
> |
|
148 |
|
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
149 |
|
nLJTypes, MatchList) |
150 |
< |
|
150 |
> |
|
151 |
|
ShapeMap%n_shapes = nShapeTypes + nLJTypes |
152 |
< |
|
152 |
> |
|
153 |
|
allocate(ShapeMap%Shapes(nShapeTypes + nLJTypes)) |
154 |
< |
|
154 |
> |
|
155 |
|
ntypes = getSize(atypes) |
156 |
< |
|
156 |
> |
|
157 |
|
allocate(ShapeMap%atidToShape(0:ntypes)) |
158 |
|
end if |
159 |
< |
|
159 |
> |
|
160 |
|
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
161 |
|
current = ShapeMap%currentShape |
162 |
|
|
189 |
|
|
190 |
|
bigL = -1 |
191 |
|
bigM = -1 |
192 |
< |
|
192 |
> |
|
193 |
|
do j = 1, ShapeMap%Shapes(current)%nContactFuncs |
194 |
|
if (ShapeMap%Shapes(current)%ContactFuncLValue(j) .gt. bigL) then |
195 |
|
bigL = ShapeMap%Shapes(current)%ContactFuncLValue(j) |
227 |
|
type(Shape), intent(inout) :: myShape |
228 |
|
integer, intent(out) :: stat |
229 |
|
integer :: alloc_stat |
230 |
< |
|
230 |
> |
|
231 |
|
stat = 0 |
232 |
|
if (associated(myShape%contactFuncLValue)) then |
233 |
|
deallocate(myShape%contactFuncLValue) |
331 |
|
return |
332 |
|
|
333 |
|
end subroutine allocateShape |
334 |
< |
|
334 |
> |
|
335 |
|
subroutine complete_Shape_FF(status) |
336 |
|
integer :: status |
337 |
|
integer :: i, j, l, m, lm, function_type |
345 |
|
status = -1 |
346 |
|
return |
347 |
|
end if |
348 |
< |
|
348 |
> |
|
349 |
|
nAtypes = getSize(atypes) |
350 |
|
|
351 |
|
if (nAtypes == 0) then |
355 |
|
|
356 |
|
! atypes comes from c side |
357 |
|
do i = 0, nAtypes |
358 |
< |
|
358 |
> |
|
359 |
|
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
360 |
< |
|
360 |
> |
|
361 |
|
if (thisProperty) then |
362 |
< |
|
362 |
> |
|
363 |
|
ShapeMap%currentShape = ShapeMap%currentShape + 1 |
364 |
|
current = ShapeMap%currentShape |
365 |
|
|
371 |
|
|
372 |
|
ShapeMap%Shapes(current)%epsilon = getEpsilon(thisIP) |
373 |
|
ShapeMap%Shapes(current)%sigma = getSigma(thisIP) |
374 |
< |
|
374 |
> |
|
375 |
|
endif |
376 |
< |
|
376 |
> |
|
377 |
|
end do |
378 |
|
|
379 |
|
haveShapeMap = .true. |
380 |
< |
|
380 |
> |
|
381 |
|
end subroutine complete_Shape_FF |
382 |
< |
|
382 |
> |
|
383 |
|
subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
384 |
|
pot, A, f, t, do_pot) |
385 |
< |
|
385 |
> |
|
386 |
|
INTEGER, PARAMETER:: LMAX = 64 |
387 |
|
INTEGER, PARAMETER:: MMAX = 64 |
388 |
|
|
390 |
|
real (kind=dp), intent(inout) :: rij, r2 |
391 |
|
real (kind=dp), dimension(3), intent(in) :: d |
392 |
|
real (kind=dp), dimension(3), intent(inout) :: fpair |
393 |
< |
real (kind=dp) :: pot, vpair, sw |
393 |
> |
real (kind=dp) :: pot, vpair, sw, dswdr |
394 |
|
real (kind=dp), dimension(9,nLocal) :: A |
395 |
|
real (kind=dp), dimension(3,nLocal) :: f |
396 |
|
real (kind=dp), dimension(3,nLocal) :: t |
401 |
|
integer :: l, m, lm, id1, id2, localError, function_type |
402 |
|
real (kind=dp) :: sigma_i, s_i, eps_i, sigma_j, s_j, eps_j |
403 |
|
real (kind=dp) :: coeff |
404 |
+ |
real (kind=dp) :: pot_temp |
405 |
|
|
406 |
|
real (kind=dp) :: dsigmaidx, dsigmaidy, dsigmaidz |
407 |
|
real (kind=dp) :: dsigmaidux, dsigmaiduy, dsigmaiduz |
420 |
|
|
421 |
|
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
422 |
|
|
423 |
+ |
real (kind=dp) :: sti2, stj2 |
424 |
+ |
|
425 |
|
real (kind=dp) :: proji, proji3, projj, projj3 |
426 |
|
real (kind=dp) :: cti, ctj, cpi, cpj, spi, spj |
427 |
|
real (kind=dp) :: Phunc, sigma, s, eps, rtdenom, rt |
453 |
|
real (kind=dp) :: dsduxi, dsduyi, dsduzi |
454 |
|
real (kind=dp) :: dsdxj, dsdyj, dsdzj |
455 |
|
real (kind=dp) :: dsduxj, dsduyj, dsduzj |
456 |
< |
|
456 |
> |
|
457 |
|
real (kind=dp) :: depsdxi, depsdyi, depsdzi |
458 |
|
real (kind=dp) :: depsduxi, depsduyi, depsduzi |
459 |
|
real (kind=dp) :: depsdxj, depsdyj, depsdzj |
480 |
|
real (kind=dp) :: fxji, fyji, fzji, fxjj, fyjj, fzjj |
481 |
|
real (kind=dp) :: fxradial, fyradial, fzradial |
482 |
|
|
483 |
< |
real (kind=dp) :: plm_i(LMAX,MMAX), dlm_i(LMAX,MMAX) |
484 |
< |
real (kind=dp) :: plm_j(LMAX,MMAX), dlm_j(LMAX,MMAX) |
485 |
< |
real (kind=dp) :: tm_i(MMAX), dtm_i(MMAX), um_i(MMAX), dum_i(MMAX) |
486 |
< |
real (kind=dp) :: tm_j(MMAX), dtm_j(MMAX), um_j(MMAX), dum_j(MMAX) |
483 |
> |
real (kind=dp) :: plm_i(0:LMAX,0:MMAX), dlm_i(0:LMAX,0:MMAX) |
484 |
> |
real (kind=dp) :: plm_j(0:LMAX,0:MMAX), dlm_j(0:LMAX,0:MMAX) |
485 |
> |
real (kind=dp) :: tm_i(0:MMAX), dtm_i(0:MMAX), um_i(0:MMAX), dum_i(0:MMAX) |
486 |
> |
real (kind=dp) :: tm_j(0:MMAX), dtm_j(0:MMAX), um_j(0:MMAX), dum_j(0:MMAX) |
487 |
|
|
488 |
|
if (.not.haveShapeMap) then |
489 |
|
call handleError("calc_shape", "NO SHAPEMAP!!!!") |
490 |
|
return |
491 |
|
endif |
492 |
< |
|
492 |
> |
|
493 |
|
!! We assume that the rotation matrices have already been calculated |
494 |
|
!! and placed in the A array. |
495 |
|
|
496 |
|
r3 = r2*rij |
497 |
|
r5 = r3*r2 |
498 |
< |
|
498 |
> |
|
499 |
|
drdxi = -d(1) / rij |
500 |
|
drdyi = -d(2) / rij |
501 |
|
drdzi = -d(3) / rij |
503 |
|
drdxj = d(1) / rij |
504 |
|
drdyj = d(2) / rij |
505 |
|
drdzj = d(3) / rij |
506 |
< |
|
506 |
> |
|
507 |
|
! find the atom type id (atid) for each atom: |
508 |
|
#ifdef IS_MPI |
509 |
|
atid1 = atid_Row(atom1) |
545 |
|
#ifdef IS_MPI |
546 |
|
! rotate the inter-particle separation into the two different |
547 |
|
! body-fixed coordinate systems: |
548 |
< |
|
548 |
> |
|
549 |
|
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
550 |
|
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
551 |
|
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
552 |
< |
|
552 |
> |
|
553 |
|
#else |
554 |
|
! rotate the inter-particle separation into the two different |
555 |
|
! body-fixed coordinate systems: |
556 |
< |
|
556 |
> |
|
557 |
|
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
558 |
|
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
559 |
|
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
560 |
< |
|
560 |
> |
|
561 |
|
#endif |
562 |
|
|
563 |
|
xi2 = xi*xi |
564 |
|
yi2 = yi*yi |
565 |
< |
zi2 = zi*zi |
524 |
< |
|
525 |
< |
proji = sqrt(xi2 + yi2) |
526 |
< |
proji3 = proji*proji*proji |
527 |
< |
|
565 |
> |
zi2 = zi*zi |
566 |
|
cti = zi / rij |
567 |
|
|
568 |
+ |
if (cti .gt. 1.0_dp) cti = 1.0_dp |
569 |
+ |
if (cti .lt. -1.0_dp) cti = -1.0_dp |
570 |
+ |
|
571 |
|
dctidx = - zi * xi / r3 |
572 |
|
dctidy = - zi * yi / r3 |
573 |
|
dctidz = 1.0d0 / rij - zi2 / r3 |
574 |
< |
dctidux = yi / rij |
575 |
< |
dctiduy = -xi / rij |
576 |
< |
dctiduz = 0.0d0 |
577 |
< |
|
574 |
> |
dctidux = - (zi * xi2) / r3 |
575 |
> |
dctiduy = - (zi * yi2) / r3 |
576 |
> |
dctiduz = zi / rij - (zi2 * zi) / r3 |
577 |
> |
|
578 |
> |
! this is an attempt to try to truncate the singularity when |
579 |
> |
! sin(theta) is near 0.0: |
580 |
> |
|
581 |
> |
sti2 = 1.0_dp - cti*cti |
582 |
> |
if (dabs(sti2) .lt. 1.0d-12) then |
583 |
> |
proji = sqrt(rij * 1.0d-12) |
584 |
> |
dcpidx = 1.0d0 / proji |
585 |
> |
dcpidy = 0.0d0 |
586 |
> |
dcpidux = xi / proji |
587 |
> |
dcpiduy = 0.0d0 |
588 |
> |
dspidx = 0.0d0 |
589 |
> |
dspidy = 1.0d0 / proji |
590 |
> |
dspidux = 0.0d0 |
591 |
> |
dspiduy = yi / proji |
592 |
> |
else |
593 |
> |
proji = sqrt(xi2 + yi2) |
594 |
> |
proji3 = proji*proji*proji |
595 |
> |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
596 |
> |
dcpidy = - xi * yi / proji3 |
597 |
> |
dcpidux = xi / proji - (xi2 * xi) / proji3 |
598 |
> |
dcpiduy = - (xi * yi2) / proji3 |
599 |
> |
dspidx = - xi * yi / proji3 |
600 |
> |
dspidy = 1.0d0 / proji - yi2 / proji3 |
601 |
> |
dspidux = - (yi * xi2) / proji3 |
602 |
> |
dspiduy = yi / proji - (yi2 * yi) / proji3 |
603 |
> |
endif |
604 |
> |
|
605 |
|
cpi = xi / proji |
538 |
– |
dcpidx = 1.0d0 / proji - xi2 / proji3 |
539 |
– |
dcpidy = - xi * yi / proji3 |
606 |
|
dcpidz = 0.0d0 |
607 |
< |
dcpidux = xi * yi * zi / proji3 |
608 |
< |
dcpiduy = -zi * (1.0d0 / proji - xi2 / proji3) |
543 |
< |
dcpiduz = -yi * (1.0d0 / proji - xi2 / proji3) - (xi2 * yi / proji3) |
544 |
< |
|
607 |
> |
dcpiduz = 0.0d0 |
608 |
> |
|
609 |
|
spi = yi / proji |
546 |
– |
dspidx = - xi * yi / proji3 |
547 |
– |
dspidy = 1.0d0 / proji - yi2 / proji3 |
610 |
|
dspidz = 0.0d0 |
611 |
< |
dspidux = -zi * (1.0d0 / proji - yi2 / proji3) |
550 |
< |
dspiduy = xi * yi * zi / proji3 |
551 |
< |
dspiduz = xi * (1.0d0 / proji - yi2 / proji3) + (xi * yi2 / proji3) |
611 |
> |
dspiduz = 0.0d0 |
612 |
|
|
613 |
< |
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigL, & |
614 |
< |
ShapeMap%Shapes(st1)%bigM, LMAX, & |
613 |
> |
call Associated_Legendre(cti, ShapeMap%Shapes(st1)%bigM, & |
614 |
> |
ShapeMap%Shapes(st1)%bigL, LMAX, & |
615 |
|
plm_i, dlm_i) |
616 |
|
|
617 |
|
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
618 |
|
CHEBYSHEV_TN, tm_i, dtm_i) |
619 |
|
call Orthogonal_Polynomial(cpi, ShapeMap%Shapes(st1)%bigM, MMAX, & |
620 |
|
CHEBYSHEV_UN, um_i, dum_i) |
621 |
< |
|
621 |
> |
|
622 |
|
sigma_i = 0.0d0 |
623 |
|
s_i = 0.0d0 |
624 |
|
eps_i = 0.0d0 |
648 |
|
function_type = ShapeMap%Shapes(st1)%ContactFunctionType(lm) |
649 |
|
|
650 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
591 |
– |
! write(*,*) tm_i(m), ' is tm_i' |
651 |
|
Phunc = coeff * tm_i(m) |
652 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
653 |
|
dPhuncdY = coeff * dtm_i(m) * dcpidy |
665 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
666 |
|
endif |
667 |
|
|
668 |
< |
sigma_i = sigma_i + plm_i(l,m)*Phunc |
610 |
< |
write(*,*) plm_i(l,m), l, m |
611 |
< |
dsigmaidx = dsigmaidx + plm_i(l,m)*dPhuncdX + & |
612 |
< |
Phunc * dlm_i(l,m) * dctidx |
613 |
< |
dsigmaidy = dsigmaidy + plm_i(l,m)*dPhuncdY + & |
614 |
< |
Phunc * dlm_i(l,m) * dctidy |
615 |
< |
dsigmaidz = dsigmaidz + plm_i(l,m)*dPhuncdZ + & |
616 |
< |
Phunc * dlm_i(l,m) * dctidz |
617 |
< |
|
618 |
< |
dsigmaidux = dsigmaidux + plm_i(l,m)* dPhuncdUx + & |
619 |
< |
Phunc * dlm_i(l,m) * dctidux |
620 |
< |
dsigmaiduy = dsigmaiduy + plm_i(l,m)* dPhuncdUy + & |
621 |
< |
Phunc * dlm_i(l,m) * dctiduy |
622 |
< |
dsigmaiduz = dsigmaiduz + plm_i(l,m)* dPhuncdUz + & |
623 |
< |
Phunc * dlm_i(l,m) * dctiduz |
668 |
> |
sigma_i = sigma_i + plm_i(m,l)*Phunc |
669 |
|
|
670 |
+ |
dsigmaidx = dsigmaidx + plm_i(m,l)*dPhuncdX + & |
671 |
+ |
Phunc * dlm_i(m,l) * dctidx |
672 |
+ |
dsigmaidy = dsigmaidy + plm_i(m,l)*dPhuncdY + & |
673 |
+ |
Phunc * dlm_i(m,l) * dctidy |
674 |
+ |
dsigmaidz = dsigmaidz + plm_i(m,l)*dPhuncdZ + & |
675 |
+ |
Phunc * dlm_i(m,l) * dctidz |
676 |
+ |
|
677 |
+ |
dsigmaidux = dsigmaidux + plm_i(m,l)* dPhuncdUx + & |
678 |
+ |
Phunc * dlm_i(m,l) * dctidux |
679 |
+ |
dsigmaiduy = dsigmaiduy + plm_i(m,l)* dPhuncdUy + & |
680 |
+ |
Phunc * dlm_i(m,l) * dctiduy |
681 |
+ |
dsigmaiduz = dsigmaiduz + plm_i(m,l)* dPhuncdUz + & |
682 |
+ |
Phunc * dlm_i(m,l) * dctiduz |
683 |
+ |
|
684 |
|
end do |
685 |
|
|
686 |
|
do lm = 1, ShapeMap%Shapes(st1)%nRangeFuncs |
688 |
|
m = ShapeMap%Shapes(st1)%RangeFuncMValue(lm) |
689 |
|
coeff = ShapeMap%Shapes(st1)%RangeFuncCoefficient(lm) |
690 |
|
function_type = ShapeMap%Shapes(st1)%RangeFunctionType(lm) |
691 |
< |
|
691 |
> |
|
692 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
693 |
|
Phunc = coeff * tm_i(m) |
694 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
707 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
708 |
|
endif |
709 |
|
|
710 |
< |
s_i = s_i + plm_i(l,m)*Phunc |
652 |
< |
|
653 |
< |
dsidx = dsidx + plm_i(l,m)*dPhuncdX + & |
654 |
< |
Phunc * dlm_i(l,m) * dctidx |
655 |
< |
dsidy = dsidy + plm_i(l,m)*dPhuncdY + & |
656 |
< |
Phunc * dlm_i(l,m) * dctidy |
657 |
< |
dsidz = dsidz + plm_i(l,m)*dPhuncdZ + & |
658 |
< |
Phunc * dlm_i(l,m) * dctidz |
659 |
< |
|
660 |
< |
dsidux = dsidux + plm_i(l,m)* dPhuncdUx + & |
661 |
< |
Phunc * dlm_i(l,m) * dctidux |
662 |
< |
dsiduy = dsiduy + plm_i(l,m)* dPhuncdUy + & |
663 |
< |
Phunc * dlm_i(l,m) * dctiduy |
664 |
< |
dsiduz = dsiduz + plm_i(l,m)* dPhuncdUz + & |
665 |
< |
Phunc * dlm_i(l,m) * dctiduz |
710 |
> |
s_i = s_i + plm_i(m,l)*Phunc |
711 |
|
|
712 |
+ |
dsidx = dsidx + plm_i(m,l)*dPhuncdX + & |
713 |
+ |
Phunc * dlm_i(m,l) * dctidx |
714 |
+ |
dsidy = dsidy + plm_i(m,l)*dPhuncdY + & |
715 |
+ |
Phunc * dlm_i(m,l) * dctidy |
716 |
+ |
dsidz = dsidz + plm_i(m,l)*dPhuncdZ + & |
717 |
+ |
Phunc * dlm_i(m,l) * dctidz |
718 |
+ |
|
719 |
+ |
dsidux = dsidux + plm_i(m,l)* dPhuncdUx + & |
720 |
+ |
Phunc * dlm_i(m,l) * dctidux |
721 |
+ |
dsiduy = dsiduy + plm_i(m,l)* dPhuncdUy + & |
722 |
+ |
Phunc * dlm_i(m,l) * dctiduy |
723 |
+ |
dsiduz = dsiduz + plm_i(m,l)* dPhuncdUz + & |
724 |
+ |
Phunc * dlm_i(m,l) * dctiduz |
725 |
+ |
|
726 |
|
end do |
727 |
< |
|
727 |
> |
|
728 |
|
do lm = 1, ShapeMap%Shapes(st1)%nStrengthFuncs |
729 |
|
l = ShapeMap%Shapes(st1)%StrengthFuncLValue(lm) |
730 |
|
m = ShapeMap%Shapes(st1)%StrengthFuncMValue(lm) |
731 |
|
coeff = ShapeMap%Shapes(st1)%StrengthFuncCoefficient(lm) |
732 |
|
function_type = ShapeMap%Shapes(st1)%StrengthFunctionType(lm) |
733 |
< |
|
733 |
> |
|
734 |
|
if ((function_type .eq. SH_COS).or.(m.eq.0)) then |
735 |
|
Phunc = coeff * tm_i(m) |
736 |
|
dPhuncdX = coeff * dtm_i(m) * dcpidx |
748 |
|
dPhuncdUy = coeff*(spi * dum_i(m-1)*dcpiduy + dspiduy *um_i(m-1)) |
749 |
|
dPhuncdUz = coeff*(spi * dum_i(m-1)*dcpiduz + dspiduz *um_i(m-1)) |
750 |
|
endif |
692 |
– |
!write(*,*) eps_i, plm_i(l,m), Phunc |
693 |
– |
eps_i = eps_i + plm_i(l,m)*Phunc |
694 |
– |
|
695 |
– |
depsidx = depsidx + plm_i(l,m)*dPhuncdX + & |
696 |
– |
Phunc * dlm_i(l,m) * dctidx |
697 |
– |
depsidy = depsidy + plm_i(l,m)*dPhuncdY + & |
698 |
– |
Phunc * dlm_i(l,m) * dctidy |
699 |
– |
depsidz = depsidz + plm_i(l,m)*dPhuncdZ + & |
700 |
– |
Phunc * dlm_i(l,m) * dctidz |
701 |
– |
|
702 |
– |
depsidux = depsidux + plm_i(l,m)* dPhuncdUx + & |
703 |
– |
Phunc * dlm_i(l,m) * dctidux |
704 |
– |
depsiduy = depsiduy + plm_i(l,m)* dPhuncdUy + & |
705 |
– |
Phunc * dlm_i(l,m) * dctiduy |
706 |
– |
depsiduz = depsiduz + plm_i(l,m)* dPhuncdUz + & |
707 |
– |
Phunc * dlm_i(l,m) * dctiduz |
751 |
|
|
752 |
+ |
eps_i = eps_i + plm_i(m,l)*Phunc |
753 |
+ |
|
754 |
+ |
depsidx = depsidx + plm_i(m,l)*dPhuncdX + & |
755 |
+ |
Phunc * dlm_i(m,l) * dctidx |
756 |
+ |
depsidy = depsidy + plm_i(m,l)*dPhuncdY + & |
757 |
+ |
Phunc * dlm_i(m,l) * dctidy |
758 |
+ |
depsidz = depsidz + plm_i(m,l)*dPhuncdZ + & |
759 |
+ |
Phunc * dlm_i(m,l) * dctidz |
760 |
+ |
|
761 |
+ |
depsidux = depsidux + plm_i(m,l)* dPhuncdUx + & |
762 |
+ |
Phunc * dlm_i(m,l) * dctidux |
763 |
+ |
depsiduy = depsiduy + plm_i(m,l)* dPhuncdUy + & |
764 |
+ |
Phunc * dlm_i(m,l) * dctiduy |
765 |
+ |
depsiduz = depsiduz + plm_i(m,l)* dPhuncdUz + & |
766 |
+ |
Phunc * dlm_i(m,l) * dctiduz |
767 |
+ |
|
768 |
|
end do |
769 |
|
|
770 |
|
endif |
712 |
– |
|
713 |
– |
! now do j: |
771 |
|
|
772 |
+ |
! now do j: |
773 |
+ |
|
774 |
|
if (ShapeMap%Shapes(st2)%isLJ) then |
775 |
|
sigma_j = ShapeMap%Shapes(st2)%sigma |
776 |
|
s_j = ShapeMap%Shapes(st2)%sigma |
794 |
|
depsjduy = 0.0d0 |
795 |
|
depsjduz = 0.0d0 |
796 |
|
else |
797 |
< |
|
797 |
> |
|
798 |
|
#ifdef IS_MPI |
799 |
|
! rotate the inter-particle separation into the two different |
800 |
|
! body-fixed coordinate systems: |
801 |
|
! negative sign because this is the vector from j to i: |
802 |
< |
|
802 |
> |
|
803 |
|
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
804 |
|
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
805 |
|
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
807 |
|
! rotate the inter-particle separation into the two different |
808 |
|
! body-fixed coordinate systems: |
809 |
|
! negative sign because this is the vector from j to i: |
810 |
< |
|
810 |
> |
|
811 |
|
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
812 |
|
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
813 |
|
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
814 |
|
#endif |
815 |
< |
|
815 |
> |
|
816 |
|
xj2 = xj*xj |
817 |
|
yj2 = yj*yj |
818 |
|
zj2 = zj*zj |
760 |
– |
|
761 |
– |
projj = sqrt(xj2 + yj2) |
762 |
– |
projj3 = projj*projj*projj |
763 |
– |
|
819 |
|
ctj = zj / rij |
820 |
+ |
|
821 |
+ |
if (ctj .gt. 1.0_dp) ctj = 1.0_dp |
822 |
+ |
if (ctj .lt. -1.0_dp) ctj = -1.0_dp |
823 |
+ |
|
824 |
|
dctjdx = - zj * xj / r3 |
825 |
|
dctjdy = - zj * yj / r3 |
826 |
|
dctjdz = 1.0d0 / rij - zj2 / r3 |
827 |
< |
dctjdux = yj / rij |
828 |
< |
dctjduy = -xj / rij |
829 |
< |
dctjduz = 0.0d0 |
830 |
< |
|
827 |
> |
dctjdux = - (zi * xj2) / r3 |
828 |
> |
dctjduy = - (zj * yj2) / r3 |
829 |
> |
dctjduz = zj / rij - (zj2 * zj) / r3 |
830 |
> |
|
831 |
> |
! this is an attempt to try to truncate the singularity when |
832 |
> |
! sin(theta) is near 0.0: |
833 |
> |
|
834 |
> |
stj2 = 1.0_dp - ctj*ctj |
835 |
> |
if (dabs(stj2) .lt. 1.0d-12) then |
836 |
> |
projj = sqrt(rij * 1.0d-12) |
837 |
> |
dcpjdx = 1.0d0 / projj |
838 |
> |
dcpjdy = 0.0d0 |
839 |
> |
dcpjdux = xj / projj |
840 |
> |
dcpjduy = 0.0d0 |
841 |
> |
dspjdx = 0.0d0 |
842 |
> |
dspjdy = 1.0d0 / projj |
843 |
> |
dspjdux = 0.0d0 |
844 |
> |
dspjduy = yj / projj |
845 |
> |
else |
846 |
> |
projj = sqrt(xj2 + yj2) |
847 |
> |
projj3 = projj*projj*projj |
848 |
> |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
849 |
> |
dcpjdy = - xj * yj / projj3 |
850 |
> |
dcpjdux = xj / projj - (xj2 * xj) / projj3 |
851 |
> |
dcpjduy = - (xj * yj2) / projj3 |
852 |
> |
dspjdx = - xj * yj / projj3 |
853 |
> |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
854 |
> |
dspjdux = - (yj * xj2) / projj3 |
855 |
> |
dspjduy = yj / projj - (yj2 * yj) / projj3 |
856 |
> |
endif |
857 |
> |
|
858 |
|
cpj = xj / projj |
773 |
– |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
774 |
– |
dcpjdy = - xj * yj / projj3 |
859 |
|
dcpjdz = 0.0d0 |
860 |
< |
dcpjdux = xj * yj * zj / projj3 |
861 |
< |
dcpjduy = -zj * (1.0d0 / projj - xj2 / projj3) |
778 |
< |
dcpjduz = -yj * (1.0d0 / projj - xj2 / projj3) - (xj2 * yj / projj3) |
779 |
< |
|
860 |
> |
dcpjduz = 0.0d0 |
861 |
> |
|
862 |
|
spj = yj / projj |
781 |
– |
dspjdx = - xj * yj / projj3 |
782 |
– |
dspjdy = 1.0d0 / projj - yj2 / projj3 |
863 |
|
dspjdz = 0.0d0 |
864 |
< |
dspjdux = -zj * (1.0d0 / projj - yj2 / projj3) |
865 |
< |
dspjduy = xj * yj * zj / projj3 |
866 |
< |
dspjduz = xj * (1.0d0 / projj - yi2 / projj3) + (xj * yj2 / projj3) |
867 |
< |
|
868 |
< |
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigL, & |
869 |
< |
ShapeMap%Shapes(st2)%bigM, LMAX, & |
864 |
> |
dspjduz = 0.0d0 |
865 |
> |
|
866 |
> |
|
867 |
> |
write(*,*) 'dcpdu = ' ,dcpidux, dcpiduy, dcpiduz |
868 |
> |
write(*,*) 'dcpdu = ' ,dcpjdux, dcpjduy, dcpjduz |
869 |
> |
call Associated_Legendre(ctj, ShapeMap%Shapes(st2)%bigM, & |
870 |
> |
ShapeMap%Shapes(st2)%bigL, LMAX, & |
871 |
|
plm_j, dlm_j) |
872 |
< |
|
872 |
> |
|
873 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
874 |
|
CHEBYSHEV_TN, tm_j, dtm_j) |
875 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
876 |
|
CHEBYSHEV_UN, um_j, dum_j) |
877 |
< |
|
877 |
> |
|
878 |
|
sigma_j = 0.0d0 |
879 |
|
s_j = 0.0d0 |
880 |
|
eps_j = 0.0d0 |
920 |
|
dPhuncdUy = coeff*(spj * dum_j(m-1)*dcpjduy + dspjduy *um_j(m-1)) |
921 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
922 |
|
endif |
842 |
– |
|
843 |
– |
sigma_j = sigma_j + plm_j(l,m)*Phunc |
844 |
– |
|
845 |
– |
dsigmajdx = dsigmajdx + plm_j(l,m)*dPhuncdX + & |
846 |
– |
Phunc * dlm_j(l,m) * dctjdx |
847 |
– |
dsigmajdy = dsigmajdy + plm_j(l,m)*dPhuncdY + & |
848 |
– |
Phunc * dlm_j(l,m) * dctjdy |
849 |
– |
dsigmajdz = dsigmajdz + plm_j(l,m)*dPhuncdZ + & |
850 |
– |
Phunc * dlm_j(l,m) * dctjdz |
851 |
– |
|
852 |
– |
dsigmajdux = dsigmajdux + plm_j(l,m)* dPhuncdUx + & |
853 |
– |
Phunc * dlm_j(l,m) * dctjdux |
854 |
– |
dsigmajduy = dsigmajduy + plm_j(l,m)* dPhuncdUy + & |
855 |
– |
Phunc * dlm_j(l,m) * dctjduy |
856 |
– |
dsigmajduz = dsigmajduz + plm_j(l,m)* dPhuncdUz + & |
857 |
– |
Phunc * dlm_j(l,m) * dctjduz |
923 |
|
|
924 |
+ |
sigma_j = sigma_j + plm_j(m,l)*Phunc |
925 |
+ |
|
926 |
+ |
dsigmajdx = dsigmajdx + plm_j(m,l)*dPhuncdX + & |
927 |
+ |
Phunc * dlm_j(m,l) * dctjdx |
928 |
+ |
dsigmajdy = dsigmajdy + plm_j(m,l)*dPhuncdY + & |
929 |
+ |
Phunc * dlm_j(m,l) * dctjdy |
930 |
+ |
dsigmajdz = dsigmajdz + plm_j(m,l)*dPhuncdZ + & |
931 |
+ |
Phunc * dlm_j(m,l) * dctjdz |
932 |
+ |
|
933 |
+ |
dsigmajdux = dsigmajdux + plm_j(m,l)* dPhuncdUx + & |
934 |
+ |
Phunc * dlm_j(m,l) * dctjdux |
935 |
+ |
dsigmajduy = dsigmajduy + plm_j(m,l)* dPhuncdUy + & |
936 |
+ |
Phunc * dlm_j(m,l) * dctjduy |
937 |
+ |
dsigmajduz = dsigmajduz + plm_j(m,l)* dPhuncdUz + & |
938 |
+ |
Phunc * dlm_j(m,l) * dctjduz |
939 |
+ |
|
940 |
|
end do |
941 |
|
|
942 |
|
do lm = 1, ShapeMap%Shapes(st2)%nRangeFuncs |
963 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
964 |
|
endif |
965 |
|
|
966 |
< |
s_j = s_j + plm_j(l,m)*Phunc |
886 |
< |
|
887 |
< |
dsjdx = dsjdx + plm_j(l,m)*dPhuncdX + & |
888 |
< |
Phunc * dlm_j(l,m) * dctjdx |
889 |
< |
dsjdy = dsjdy + plm_j(l,m)*dPhuncdY + & |
890 |
< |
Phunc * dlm_j(l,m) * dctjdy |
891 |
< |
dsjdz = dsjdz + plm_j(l,m)*dPhuncdZ + & |
892 |
< |
Phunc * dlm_j(l,m) * dctjdz |
893 |
< |
|
894 |
< |
dsjdux = dsjdux + plm_j(l,m)* dPhuncdUx + & |
895 |
< |
Phunc * dlm_j(l,m) * dctjdux |
896 |
< |
dsjduy = dsjduy + plm_j(l,m)* dPhuncdUy + & |
897 |
< |
Phunc * dlm_j(l,m) * dctjduy |
898 |
< |
dsjduz = dsjduz + plm_j(l,m)* dPhuncdUz + & |
899 |
< |
Phunc * dlm_j(l,m) * dctjduz |
966 |
> |
s_j = s_j + plm_j(m,l)*Phunc |
967 |
|
|
968 |
+ |
dsjdx = dsjdx + plm_j(m,l)*dPhuncdX + & |
969 |
+ |
Phunc * dlm_j(m,l) * dctjdx |
970 |
+ |
dsjdy = dsjdy + plm_j(m,l)*dPhuncdY + & |
971 |
+ |
Phunc * dlm_j(m,l) * dctjdy |
972 |
+ |
dsjdz = dsjdz + plm_j(m,l)*dPhuncdZ + & |
973 |
+ |
Phunc * dlm_j(m,l) * dctjdz |
974 |
+ |
|
975 |
+ |
dsjdux = dsjdux + plm_j(m,l)* dPhuncdUx + & |
976 |
+ |
Phunc * dlm_j(m,l) * dctjdux |
977 |
+ |
dsjduy = dsjduy + plm_j(m,l)* dPhuncdUy + & |
978 |
+ |
Phunc * dlm_j(m,l) * dctjduy |
979 |
+ |
dsjduz = dsjduz + plm_j(m,l)* dPhuncdUz + & |
980 |
+ |
Phunc * dlm_j(m,l) * dctjduz |
981 |
+ |
|
982 |
|
end do |
983 |
|
|
984 |
|
do lm = 1, ShapeMap%Shapes(st2)%nStrengthFuncs |
1005 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
1006 |
|
endif |
1007 |
|
|
1008 |
< |
eps_j = eps_j + plm_j(l,m)*Phunc |
928 |
< |
|
929 |
< |
depsjdx = depsjdx + plm_j(l,m)*dPhuncdX + & |
930 |
< |
Phunc * dlm_j(l,m) * dctjdx |
931 |
< |
depsjdy = depsjdy + plm_j(l,m)*dPhuncdY + & |
932 |
< |
Phunc * dlm_j(l,m) * dctjdy |
933 |
< |
depsjdz = depsjdz + plm_j(l,m)*dPhuncdZ + & |
934 |
< |
Phunc * dlm_j(l,m) * dctjdz |
935 |
< |
|
936 |
< |
depsjdux = depsjdux + plm_j(l,m)* dPhuncdUx + & |
937 |
< |
Phunc * dlm_j(l,m) * dctjdux |
938 |
< |
depsjduy = depsjduy + plm_j(l,m)* dPhuncdUy + & |
939 |
< |
Phunc * dlm_j(l,m) * dctjduy |
940 |
< |
depsjduz = depsjduz + plm_j(l,m)* dPhuncdUz + & |
941 |
< |
Phunc * dlm_j(l,m) * dctjduz |
1008 |
> |
write(*,*) 'l,m = ', l, m, coeff, dPhuncdUx, dPhuncdUy, dPhuncdUz |
1009 |
|
|
1010 |
+ |
eps_j = eps_j + plm_j(m,l)*Phunc |
1011 |
+ |
|
1012 |
+ |
depsjdx = depsjdx + plm_j(m,l)*dPhuncdX + & |
1013 |
+ |
Phunc * dlm_j(m,l) * dctjdx |
1014 |
+ |
depsjdy = depsjdy + plm_j(m,l)*dPhuncdY + & |
1015 |
+ |
Phunc * dlm_j(m,l) * dctjdy |
1016 |
+ |
depsjdz = depsjdz + plm_j(m,l)*dPhuncdZ + & |
1017 |
+ |
Phunc * dlm_j(m,l) * dctjdz |
1018 |
+ |
|
1019 |
+ |
depsjdux = depsjdux + plm_j(m,l)* dPhuncdUx + & |
1020 |
+ |
Phunc * dlm_j(m,l) * dctjdux |
1021 |
+ |
depsjduy = depsjduy + plm_j(m,l)* dPhuncdUy + & |
1022 |
+ |
Phunc * dlm_j(m,l) * dctjduy |
1023 |
+ |
depsjduz = depsjduz + plm_j(m,l)* dPhuncdUz + & |
1024 |
+ |
Phunc * dlm_j(m,l) * dctjduz |
1025 |
+ |
|
1026 |
|
end do |
1027 |
|
|
1028 |
|
endif |
1060 |
|
dsduxj = 0.5*dsjdux |
1061 |
|
dsduyj = 0.5*dsjduy |
1062 |
|
dsduzj = 0.5*dsjduz |
1063 |
< |
!write(*,*) eps_i, eps_j |
1063 |
> |
|
1064 |
|
eps = sqrt(eps_i * eps_j) |
1065 |
|
|
1066 |
|
depsdxi = eps_j * depsidx / (2.0d0 * eps) |
1076 |
|
depsduxj = eps_i * depsjdux / (2.0d0 * eps) |
1077 |
|
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
1078 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
1079 |
< |
|
1079 |
> |
|
1080 |
> |
!!$ write(*,*) 'depsidu = ', depsidux, depsiduy, depsiduz |
1081 |
> |
!!$ write(*,*) 'depsjdu = ', depsjdux, depsjduy, depsjduz |
1082 |
> |
!!$ |
1083 |
> |
!!$ write(*,*) 'depsdui = ', depsduxi, depsduyi, depsduzi |
1084 |
> |
!!$ write(*,*) 'depsduj = ', depsduxj, depsduyj, depsduzj |
1085 |
> |
!!$ |
1086 |
> |
!!$ write(*,*) 's, sig, eps = ', s, sigma, eps |
1087 |
> |
|
1088 |
|
rtdenom = rij-sigma+s |
1089 |
|
rt = s / rtdenom |
1090 |
|
|
1100 |
|
drtduxj = (dsduxj + rt * (drduxj - dsigmaduxj + dsduxj)) / rtdenom |
1101 |
|
drtduyj = (dsduyj + rt * (drduyj - dsigmaduyj + dsduyj)) / rtdenom |
1102 |
|
drtduzj = (dsduzj + rt * (drduzj - dsigmaduzj + dsduzj)) / rtdenom |
1103 |
< |
|
1103 |
> |
|
1104 |
|
rt2 = rt*rt |
1105 |
|
rt3 = rt2*rt |
1106 |
|
rt5 = rt2*rt3 |
1109 |
|
rt12 = rt6*rt6 |
1110 |
|
rt126 = rt12 - rt6 |
1111 |
|
|
1112 |
+ |
pot_temp = 4.0d0 * eps * rt126 |
1113 |
+ |
|
1114 |
+ |
vpair = vpair + pot_temp |
1115 |
|
if (do_pot) then |
1116 |
|
#ifdef IS_MPI |
1117 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*rt126*sw |
1118 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*rt126*sw |
1117 |
> |
pot_row(atom1) = pot_row(atom1) + 0.5d0*pot_temp*sw |
1118 |
> |
pot_col(atom2) = pot_col(atom2) + 0.5d0*pot_temp*sw |
1119 |
|
#else |
1120 |
< |
pot = pot + 4.0d0*eps*rt126*sw |
1120 |
> |
pot = pot + pot_temp*sw |
1121 |
|
#endif |
1122 |
|
endif |
1123 |
< |
|
1123 |
> |
|
1124 |
> |
!!$ write(*,*) 'drtdu, depsdu = ', drtduxi, depsduxi |
1125 |
> |
|
1126 |
|
dvdxi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdxi + 4.0d0*depsdxi*rt126 |
1127 |
|
dvdyi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdyi + 4.0d0*depsdyi*rt126 |
1128 |
|
dvdzi = 24.0d0*eps*(2.0d0*rt11 - rt5)*drtdzi + 4.0d0*depsdzi*rt126 |
1140 |
|
! do the torques first since they are easy: |
1141 |
|
! remember that these are still in the body fixed axes |
1142 |
|
|
1047 |
– |
txi = dvduxi * sw |
1048 |
– |
tyi = dvduyi * sw |
1049 |
– |
tzi = dvduzi * sw |
1143 |
|
|
1144 |
< |
txj = dvduxj * sw |
1145 |
< |
tyj = dvduyj * sw |
1146 |
< |
tzj = dvduzj * sw |
1144 |
> |
!!$ write(*,*) 'sw = ', sw |
1145 |
> |
!!$ write(*,*) 'dvdu1 = ', dvduxi, dvduyi, dvduzi |
1146 |
> |
!!$ write(*,*) 'dvdu2 = ', dvduxj, dvduyj, dvduzj |
1147 |
> |
!!$ |
1148 |
> |
txi = (dvduzi - dvduyi) * sw |
1149 |
> |
tyi = (dvduxi - dvduzi) * sw |
1150 |
> |
tzi = (dvduyi - dvduxi) * sw |
1151 |
|
|
1152 |
+ |
txj = (dvduzj - dvduyj) * sw |
1153 |
+ |
tyj = (dvduxj - dvduzj) * sw |
1154 |
+ |
tzj = (dvduyj - dvduxj) * sw |
1155 |
+ |
|
1156 |
+ |
!!$ txi = -dvduxi * sw |
1157 |
+ |
!!$ tyi = -dvduyi * sw |
1158 |
+ |
!!$ tzi = -dvduzi * sw |
1159 |
+ |
!!$ |
1160 |
+ |
!!$ txj = dvduxj * sw |
1161 |
+ |
!!$ tyj = dvduyj * sw |
1162 |
+ |
!!$ tzj = dvduzj * sw |
1163 |
+ |
|
1164 |
+ |
write(*,*) 't1 = ', txi, tyi, tzi |
1165 |
+ |
write(*,*) 't2 = ', txj, tyj, tzj |
1166 |
+ |
|
1167 |
|
! go back to lab frame using transpose of rotation matrix: |
1168 |
< |
|
1168 |
> |
|
1169 |
|
#ifdef IS_MPI |
1170 |
|
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
1171 |
|
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
1173 |
|
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
1174 |
|
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
1175 |
|
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
1176 |
< |
|
1176 |
> |
|
1177 |
|
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
1178 |
|
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
1179 |
|
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
1180 |
< |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
1180 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
1181 |
|
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
1182 |
|
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
1183 |
|
#else |
1184 |
|
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
1185 |
|
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
1186 |
|
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
1187 |
< |
|
1187 |
> |
|
1188 |
|
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
1189 |
|
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
1190 |
|
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
1191 |
|
#endif |
1192 |
|
! Now, on to the forces: |
1193 |
< |
|
1193 |
> |
|
1194 |
|
! first rotate the i terms back into the lab frame: |
1195 |
< |
|
1195 |
> |
|
1196 |
|
fxi = dvdxi * sw |
1197 |
|
fyi = dvdyi * sw |
1198 |
|
fzi = dvdzi * sw |
1213 |
|
fxii = a(1,atom1)*fxi + a(4,atom1)*fyi + a(7,atom1)*fzi |
1214 |
|
fyii = a(2,atom1)*fxi + a(5,atom1)*fyi + a(8,atom1)*fzi |
1215 |
|
fzii = a(3,atom1)*fxi + a(6,atom1)*fyi + a(9,atom1)*fzi |
1216 |
< |
|
1216 |
> |
|
1217 |
|
fxjj = a(1,atom2)*fxj + a(4,atom2)*fyj + a(7,atom2)*fzj |
1218 |
|
fyjj = a(2,atom2)*fxj + a(5,atom2)*fyj + a(8,atom2)*fzj |
1219 |
|
fzjj = a(3,atom2)*fxj + a(6,atom2)*fyj + a(9,atom2)*fzj |
1222 |
|
fxij = -fxii |
1223 |
|
fyij = -fyii |
1224 |
|
fzij = -fzii |
1225 |
< |
|
1225 |
> |
|
1226 |
|
fxji = -fxjj |
1227 |
|
fyji = -fyjj |
1228 |
|
fzji = -fzjj |
1229 |
|
|
1230 |
< |
fxradial = fxii + fxji |
1231 |
< |
fyradial = fyii + fyji |
1232 |
< |
fzradial = fzii + fzji |
1230 |
> |
fxradial = 0.5_dp * (fxii + fxji) |
1231 |
> |
fyradial = 0.5_dp * (fyii + fyji) |
1232 |
> |
fzradial = 0.5_dp * (fzii + fzji) |
1233 |
|
|
1234 |
|
#ifdef IS_MPI |
1235 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
1236 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
1237 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
1238 |
< |
|
1238 |
> |
|
1239 |
|
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
1240 |
|
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
1241 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
1243 |
|
f(1,atom1) = f(1,atom1) + fxradial |
1244 |
|
f(2,atom1) = f(2,atom1) + fyradial |
1245 |
|
f(3,atom1) = f(3,atom1) + fzradial |
1246 |
< |
|
1246 |
> |
|
1247 |
|
f(1,atom2) = f(1,atom2) - fxradial |
1248 |
|
f(2,atom2) = f(2,atom2) - fyradial |
1249 |
|
f(3,atom2) = f(3,atom2) - fzradial |
1256 |
|
id1 = atom1 |
1257 |
|
id2 = atom2 |
1258 |
|
#endif |
1259 |
< |
|
1259 |
> |
|
1260 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1261 |
< |
|
1261 |
> |
|
1262 |
|
fpair(1) = fpair(1) + fxradial |
1263 |
|
fpair(2) = fpair(2) + fyradial |
1264 |
|
fpair(3) = fpair(3) + fzradial |
1265 |
< |
|
1265 |
> |
|
1266 |
|
endif |
1267 |
< |
|
1267 |
> |
|
1268 |
|
end subroutine do_shape_pair |
1269 |
< |
|
1269 |
> |
|
1270 |
|
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1271 |
|
|
1272 |
|
! Purpose: Compute the associated Legendre functions |
1284 |
|
! |
1285 |
|
! The original Fortran77 codes can be found here: |
1286 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1287 |
< |
|
1287 |
> |
|
1288 |
|
real (kind=dp), intent(in) :: x |
1289 |
|
integer, intent(in) :: l, m, lmax |
1290 |
|
real (kind=dp), dimension(0:lmax,0:m), intent(out) :: PLM, DLM |
1301 |
|
|
1302 |
|
! start with 0,0: |
1303 |
|
PLM(0,0) = 1.0D0 |
1304 |
< |
|
1304 |
> |
|
1305 |
|
! x = +/- 1 functions are easy: |
1306 |
|
IF (abs(X).EQ.1.0D0) THEN |
1307 |
|
DO I = 1, m |
1356 |
|
|
1357 |
|
|
1358 |
|
subroutine Orthogonal_Polynomial(x, m, mmax, function_type, pl, dpl) |
1359 |
< |
|
1359 |
> |
|
1360 |
|
! Purpose: Compute orthogonal polynomials: Tn(x) or Un(x), |
1361 |
|
! or Ln(x) or Hn(x), and their derivatives |
1362 |
|
! Input : function_type --- Function code |
1375 |
|
! |
1376 |
|
! The original Fortran77 codes can be found here: |
1377 |
|
! http://iris-lee3.ece.uiuc.edu/~jjin/routines/routines.html |
1378 |
< |
|
1378 |
> |
|
1379 |
|
real(kind=8), intent(in) :: x |
1380 |
|
integer, intent(in):: m, mmax |
1381 |
|
integer, intent(in):: function_type |
1382 |
|
real(kind=8), dimension(0:mmax), intent(inout) :: pl, dpl |
1383 |
< |
|
1383 |
> |
|
1384 |
|
real(kind=8) :: a, b, c, y0, y1, dy0, dy1, yn, dyn |
1385 |
|
integer :: k |
1386 |
|
|
1423 |
|
DY0 = DY1 |
1424 |
|
DY1 = DYN |
1425 |
|
end DO |
1426 |
+ |
|
1427 |
+ |
|
1428 |
|
RETURN |
1429 |
< |
|
1429 |
> |
|
1430 |
|
end subroutine Orthogonal_Polynomial |
1317 |
– |
|
1318 |
– |
end module shapes |
1431 |
|
|
1432 |
< |
subroutine makeShape(nContactFuncs, ContactFuncLValue, & |
1433 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
1322 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1323 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1324 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1325 |
< |
myATID, status) |
1432 |
> |
subroutine deallocateShapes(this) |
1433 |
> |
type(Shape), pointer :: this |
1434 |
|
|
1435 |
< |
use definitions |
1436 |
< |
use shapes, only: newShapeType |
1437 |
< |
|
1438 |
< |
integer :: nContactFuncs |
1331 |
< |
integer :: nRangeFuncs |
1332 |
< |
integer :: nStrengthFuncs |
1333 |
< |
integer :: status |
1334 |
< |
integer :: myATID |
1335 |
< |
|
1336 |
< |
integer, dimension(nContactFuncs) :: ContactFuncLValue |
1337 |
< |
integer, dimension(nContactFuncs) :: ContactFuncMValue |
1338 |
< |
integer, dimension(nContactFuncs) :: ContactFunctionType |
1339 |
< |
real(kind=dp), dimension(nContactFuncs) :: ContactFuncCoefficient |
1340 |
< |
integer, dimension(nRangeFuncs) :: RangeFuncLValue |
1341 |
< |
integer, dimension(nRangeFuncs) :: RangeFuncMValue |
1342 |
< |
integer, dimension(nRangeFuncs) :: RangeFunctionType |
1343 |
< |
real(kind=dp), dimension(nRangeFuncs) :: RangeFuncCoefficient |
1344 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFuncLValue |
1345 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFuncMValue |
1346 |
< |
integer, dimension(nStrengthFuncs) :: StrengthFunctionType |
1347 |
< |
real(kind=dp), dimension(nStrengthFuncs) :: StrengthFuncCoefficient |
1348 |
< |
|
1349 |
< |
call newShapeType(nContactFuncs, ContactFuncLValue, & |
1350 |
< |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
1351 |
< |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1352 |
< |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1353 |
< |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1354 |
< |
myATID, status) |
1435 |
> |
if (associated( this%ContactFuncLValue)) then |
1436 |
> |
deallocate(this%ContactFuncLValue) |
1437 |
> |
this%ContactFuncLValue => null() |
1438 |
> |
end if |
1439 |
|
|
1440 |
< |
return |
1441 |
< |
end subroutine makeShape |
1440 |
> |
if (associated( this%ContactFuncMValue)) then |
1441 |
> |
deallocate( this%ContactFuncMValue) |
1442 |
> |
this%ContactFuncMValue => null() |
1443 |
> |
end if |
1444 |
> |
if (associated( this%ContactFunctionType)) then |
1445 |
> |
deallocate(this%ContactFunctionType) |
1446 |
> |
this%ContactFunctionType => null() |
1447 |
> |
end if |
1448 |
|
|
1449 |
< |
subroutine completeShapeFF(status) |
1449 |
> |
if (associated( this%ContactFuncCoefficient)) then |
1450 |
> |
deallocate(this%ContactFuncCoefficient) |
1451 |
> |
this%ContactFuncCoefficient => null() |
1452 |
> |
end if |
1453 |
|
|
1454 |
< |
use shapes, only: complete_Shape_FF |
1454 |
> |
if (associated( this%RangeFuncLValue)) then |
1455 |
> |
deallocate(this%RangeFuncLValue) |
1456 |
> |
this%RangeFuncLValue => null() |
1457 |
> |
end if |
1458 |
> |
if (associated( this%RangeFuncMValue)) then |
1459 |
> |
deallocate( this%RangeFuncMValue) |
1460 |
> |
this%RangeFuncMValue => null() |
1461 |
> |
end if |
1462 |
|
|
1463 |
< |
integer, intent(out) :: status |
1464 |
< |
integer :: myStatus |
1463 |
> |
if (associated( this%RangeFunctionType)) then |
1464 |
> |
deallocate( this%RangeFunctionType) |
1465 |
> |
this%RangeFunctionType => null() |
1466 |
> |
end if |
1467 |
> |
if (associated( this%RangeFuncCoefficient)) then |
1468 |
> |
deallocate(this%RangeFuncCoefficient) |
1469 |
> |
this%RangeFuncCoefficient => null() |
1470 |
> |
end if |
1471 |
|
|
1472 |
< |
myStatus = 0 |
1472 |
> |
if (associated( this%StrengthFuncLValue)) then |
1473 |
> |
deallocate(this%StrengthFuncLValue) |
1474 |
> |
this%StrengthFuncLValue => null() |
1475 |
> |
end if |
1476 |
|
|
1477 |
< |
call complete_Shape_FF(myStatus) |
1477 |
> |
if (associated( this%StrengthFuncMValue )) then |
1478 |
> |
deallocate(this%StrengthFuncMValue) |
1479 |
> |
this%StrengthFuncMValue => null() |
1480 |
> |
end if |
1481 |
|
|
1482 |
< |
status = myStatus |
1482 |
> |
if(associated( this%StrengthFunctionType)) then |
1483 |
> |
deallocate(this%StrengthFunctionType) |
1484 |
> |
this%StrengthFunctionType => null() |
1485 |
> |
end if |
1486 |
> |
if (associated( this%StrengthFuncCoefficient )) then |
1487 |
> |
deallocate(this%StrengthFuncCoefficient) |
1488 |
> |
this%StrengthFuncCoefficient => null() |
1489 |
> |
end if |
1490 |
> |
end subroutine deallocateShapes |
1491 |
|
|
1492 |
< |
return |
1493 |
< |
end subroutine completeShapeFF |
1492 |
> |
subroutine destroyShapeTypes |
1493 |
> |
integer :: i |
1494 |
> |
type(Shape), pointer :: thisShape |
1495 |
|
|
1496 |
+ |
! First walk through and kill the shape |
1497 |
+ |
do i = 1,ShapeMap%n_shapes |
1498 |
+ |
thisShape => ShapeMap%Shapes(i) |
1499 |
+ |
call deallocateShapes(thisShape) |
1500 |
+ |
end do |
1501 |
+ |
|
1502 |
+ |
! set shape map to starting values |
1503 |
+ |
ShapeMap%n_shapes = 0 |
1504 |
+ |
ShapeMap%currentShape = 0 |
1505 |
+ |
|
1506 |
+ |
if (associated(ShapeMap%Shapes)) then |
1507 |
+ |
deallocate(ShapeMap%Shapes) |
1508 |
+ |
ShapeMap%Shapes => null() |
1509 |
+ |
end if |
1510 |
+ |
|
1511 |
+ |
if (associated(ShapeMap%atidToShape)) then |
1512 |
+ |
deallocate(ShapeMap%atidToShape) |
1513 |
+ |
ShapeMap%atidToShape => null() |
1514 |
+ |
end if |
1515 |
+ |
|
1516 |
+ |
|
1517 |
+ |
end subroutine destroyShapeTypes |
1518 |
+ |
|
1519 |
+ |
|
1520 |
+ |
end module shapes |