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 |
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 |
|
|
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 |
419 |
|
real (kind=dp) :: depsjdux, depsjduy, depsjduz |
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 |
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!!!!") |
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 |
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 |
542 |
< |
dcpiduy = -zi * (1.0d0 / proji - xi2 / proji3) |
543 |
< |
dcpiduz = -yi * (1.0d0 / proji - xi2 / proji3) - (xi2 * yi / proji3) |
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, & |
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 |
669 |
< |
write(*,*) plm_i(l,m), l, m |
670 |
< |
dsigmaidx = dsigmaidx + plm_i(l,m)*dPhuncdX + & |
671 |
< |
Phunc * dlm_i(l,m) * dctidx |
672 |
< |
dsigmaidy = dsigmaidy + plm_i(l,m)*dPhuncdY + & |
673 |
< |
Phunc * dlm_i(l,m) * dctidy |
674 |
< |
dsigmaidz = dsigmaidz + plm_i(l,m)*dPhuncdZ + & |
675 |
< |
Phunc * dlm_i(l,m) * dctidz |
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(l,m)* dPhuncdUx + & |
678 |
< |
Phunc * dlm_i(l,m) * dctidux |
679 |
< |
dsigmaiduy = dsigmaiduy + plm_i(l,m)* dPhuncdUy + & |
680 |
< |
Phunc * dlm_i(l,m) * dctiduy |
681 |
< |
dsigmaiduz = dsigmaiduz + plm_i(l,m)* dPhuncdUz + & |
682 |
< |
Phunc * dlm_i(l,m) * dctiduz |
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 |
|
|
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 |
710 |
> |
s_i = s_i + plm_i(m,l)*Phunc |
711 |
|
|
712 |
< |
dsidx = dsidx + plm_i(l,m)*dPhuncdX + & |
713 |
< |
Phunc * dlm_i(l,m) * dctidx |
714 |
< |
dsidy = dsidy + plm_i(l,m)*dPhuncdY + & |
715 |
< |
Phunc * dlm_i(l,m) * dctidy |
716 |
< |
dsidz = dsidz + plm_i(l,m)*dPhuncdZ + & |
717 |
< |
Phunc * dlm_i(l,m) * dctidz |
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(l,m)* dPhuncdUx + & |
720 |
< |
Phunc * dlm_i(l,m) * dctidux |
721 |
< |
dsiduy = dsiduy + plm_i(l,m)* dPhuncdUy + & |
722 |
< |
Phunc * dlm_i(l,m) * dctiduy |
723 |
< |
dsiduz = dsiduz + plm_i(l,m)* dPhuncdUz + & |
724 |
< |
Phunc * dlm_i(l,m) * dctiduz |
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 |
|
|
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 |
751 |
< |
!write(*,*) eps_i, plm_i(l,m), Phunc |
752 |
< |
eps_i = eps_i + plm_i(l,m)*Phunc |
751 |
> |
|
752 |
> |
eps_i = eps_i + plm_i(m,l)*Phunc |
753 |
|
|
754 |
< |
depsidx = depsidx + plm_i(l,m)*dPhuncdX + & |
755 |
< |
Phunc * dlm_i(l,m) * dctidx |
756 |
< |
depsidy = depsidy + plm_i(l,m)*dPhuncdY + & |
757 |
< |
Phunc * dlm_i(l,m) * dctidy |
758 |
< |
depsidz = depsidz + plm_i(l,m)*dPhuncdZ + & |
759 |
< |
Phunc * dlm_i(l,m) * dctidz |
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(l,m)* dPhuncdUx + & |
762 |
< |
Phunc * dlm_i(l,m) * dctidux |
763 |
< |
depsiduy = depsiduy + plm_i(l,m)* dPhuncdUy + & |
764 |
< |
Phunc * dlm_i(l,m) * dctiduy |
765 |
< |
depsiduz = depsiduz + plm_i(l,m)* dPhuncdUz + & |
766 |
< |
Phunc * dlm_i(l,m) * dctiduz |
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 |
|
|
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 |
827 |
> |
dctjdux = - (zi * xj2) / r3 |
828 |
> |
dctjduy = - (zj * yj2) / r3 |
829 |
> |
dctjduz = zj / rij - (zj2 * zj) / r3 |
830 |
|
|
831 |
< |
cpj = xj / projj |
832 |
< |
dcpjdx = 1.0d0 / projj - xj2 / projj3 |
833 |
< |
dcpjdy = - xj * yj / projj3 |
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 |
859 |
|
dcpjdz = 0.0d0 |
860 |
< |
dcpjdux = xj * yj * zj / projj3 |
777 |
< |
dcpjduy = -zj * (1.0d0 / projj - xj2 / projj3) |
778 |
< |
dcpjduz = -yj * (1.0d0 / projj - xj2 / projj3) - (xj2 * yj / projj3) |
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 |
|
|
873 |
|
call Orthogonal_Polynomial(cpj, ShapeMap%Shapes(st2)%bigM, MMAX, & |
921 |
|
dPhuncdUz = coeff*(spj * dum_j(m-1)*dcpjduz + dspjduz *um_j(m-1)) |
922 |
|
endif |
923 |
|
|
924 |
< |
sigma_j = sigma_j + plm_j(l,m)*Phunc |
924 |
> |
sigma_j = sigma_j + plm_j(m,l)*Phunc |
925 |
|
|
926 |
< |
dsigmajdx = dsigmajdx + plm_j(l,m)*dPhuncdX + & |
927 |
< |
Phunc * dlm_j(l,m) * dctjdx |
928 |
< |
dsigmajdy = dsigmajdy + plm_j(l,m)*dPhuncdY + & |
929 |
< |
Phunc * dlm_j(l,m) * dctjdy |
930 |
< |
dsigmajdz = dsigmajdz + plm_j(l,m)*dPhuncdZ + & |
931 |
< |
Phunc * dlm_j(l,m) * dctjdz |
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(l,m)* dPhuncdUx + & |
934 |
< |
Phunc * dlm_j(l,m) * dctjdux |
935 |
< |
dsigmajduy = dsigmajduy + plm_j(l,m)* dPhuncdUy + & |
936 |
< |
Phunc * dlm_j(l,m) * dctjduy |
937 |
< |
dsigmajduz = dsigmajduz + plm_j(l,m)* dPhuncdUz + & |
938 |
< |
Phunc * dlm_j(l,m) * dctjduz |
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 |
|
|
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 |
966 |
> |
s_j = s_j + plm_j(m,l)*Phunc |
967 |
|
|
968 |
< |
dsjdx = dsjdx + plm_j(l,m)*dPhuncdX + & |
969 |
< |
Phunc * dlm_j(l,m) * dctjdx |
970 |
< |
dsjdy = dsjdy + plm_j(l,m)*dPhuncdY + & |
971 |
< |
Phunc * dlm_j(l,m) * dctjdy |
972 |
< |
dsjdz = dsjdz + plm_j(l,m)*dPhuncdZ + & |
973 |
< |
Phunc * dlm_j(l,m) * dctjdz |
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(l,m)* dPhuncdUx + & |
976 |
< |
Phunc * dlm_j(l,m) * dctjdux |
977 |
< |
dsjduy = dsjduy + plm_j(l,m)* dPhuncdUy + & |
978 |
< |
Phunc * dlm_j(l,m) * dctjduy |
979 |
< |
dsjduz = dsjduz + plm_j(l,m)* dPhuncdUz + & |
980 |
< |
Phunc * dlm_j(l,m) * dctjduz |
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 |
|
|
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 |
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(l,m)*dPhuncdX + & |
1013 |
< |
Phunc * dlm_j(l,m) * dctjdx |
1014 |
< |
depsjdy = depsjdy + plm_j(l,m)*dPhuncdY + & |
1015 |
< |
Phunc * dlm_j(l,m) * dctjdy |
1016 |
< |
depsjdz = depsjdz + plm_j(l,m)*dPhuncdZ + & |
1017 |
< |
Phunc * dlm_j(l,m) * dctjdz |
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(l,m)* dPhuncdUx + & |
1020 |
< |
Phunc * dlm_j(l,m) * dctjdux |
1021 |
< |
depsjduy = depsjduy + plm_j(l,m)* dPhuncdUy + & |
1022 |
< |
Phunc * dlm_j(l,m) * dctjduy |
1023 |
< |
depsjduz = depsjduz + plm_j(l,m)* dPhuncdUz + & |
1024 |
< |
Phunc * dlm_j(l,m) * dctjduz |
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 |
|
|
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) |
1077 |
|
depsduyj = eps_i * depsjduy / (2.0d0 * eps) |
1078 |
|
depsduzj = eps_i * depsjduz / (2.0d0 * eps) |
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 |
|
|
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 |
+ |
|
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 |
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 |
|
|
1169 |
|
#ifdef IS_MPI |
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 |
1264 |
|
fpair(3) = fpair(3) + fzradial |
1265 |
|
|
1266 |
|
endif |
1267 |
< |
|
1267 |
> |
|
1268 |
|
end subroutine do_shape_pair |
1269 |
|
|
1270 |
|
SUBROUTINE Associated_Legendre(x, l, m, lmax, plm, dlm) |
1423 |
|
DY0 = DY1 |
1424 |
|
DY1 = DYN |
1425 |
|
end DO |
1426 |
+ |
|
1427 |
+ |
|
1428 |
|
RETURN |
1429 |
|
|
1430 |
|
end subroutine Orthogonal_Polynomial |
1431 |
|
|
1432 |
|
end module shapes |
1319 |
– |
|
1320 |
– |
subroutine makeShape(nContactFuncs, ContactFuncLValue, & |
1321 |
– |
ContactFuncMValue, ContactFunctionType, ContactFuncCoefficient, & |
1322 |
– |
nRangeFuncs, RangeFuncLValue, RangeFuncMValue, RangeFunctionType, & |
1323 |
– |
RangeFuncCoefficient, nStrengthFuncs, StrengthFuncLValue, & |
1324 |
– |
StrengthFuncMValue, StrengthFunctionType, StrengthFuncCoefficient, & |
1325 |
– |
myATID, status) |
1326 |
– |
|
1327 |
– |
use definitions |
1328 |
– |
use shapes, only: newShapeType |
1329 |
– |
|
1330 |
– |
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) |
1355 |
– |
|
1356 |
– |
return |
1357 |
– |
end subroutine makeShape |
1358 |
– |
|
1359 |
– |
subroutine completeShapeFF(status) |
1360 |
– |
|
1361 |
– |
use shapes, only: complete_Shape_FF |
1362 |
– |
|
1363 |
– |
integer, intent(out) :: status |
1364 |
– |
integer :: myStatus |
1365 |
– |
|
1366 |
– |
myStatus = 0 |
1367 |
– |
|
1368 |
– |
call complete_Shape_FF(myStatus) |
1369 |
– |
|
1370 |
– |
status = myStatus |
1371 |
– |
|
1372 |
– |
return |
1373 |
– |
end subroutine completeShapeFF |
1374 |
– |
|