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!! |
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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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|
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!! doForces.F90 |
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!! module doForces |
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!! Calculates Long Range forces. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.4 2004-10-22 22:53:57 chrisfen Exp $, $Date: 2004-10-22 22:53:57 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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!! @version $Id: doForces.F90,v 1.16 2005-05-17 02:09:06 kdaily Exp $, $Date: 2005-05-17 02:09:06 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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|
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module doForces |
52 |
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use force_globals |
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use simulation |
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use switcheroo |
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use neighborLists |
58 |
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use lj |
59 |
< |
use sticky_pair |
60 |
< |
use dipole_dipole |
19 |
< |
use charge_charge |
59 |
> |
use sticky |
60 |
> |
use electrostatic_module |
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use reaction_field |
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use gb_pair |
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use shapes |
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|
86 |
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_LennardJones |
88 |
< |
logical, save :: FF_uses_Electrostatic |
89 |
< |
logical, save :: FF_uses_charges |
90 |
< |
logical, save :: FF_uses_dipoles |
88 |
> |
logical, save :: FF_uses_Electrostatics |
89 |
> |
logical, save :: FF_uses_Charges |
90 |
> |
logical, save :: FF_uses_Dipoles |
91 |
> |
logical, save :: FF_uses_Quadrupoles |
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logical, save :: FF_uses_sticky |
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logical, save :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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logical, save :: SIM_uses_Electrostatics |
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logical, save :: SIM_uses_Charges |
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logical, save :: SIM_uses_Dipoles |
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logical, save :: SIM_uses_Quadrupoles |
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logical, save :: SIM_uses_Sticky |
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logical, save :: SIM_uses_GayBerne |
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logical, save :: SIM_uses_EAM |
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logical :: is_Electrostatic = .false. |
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logical :: is_Charge = .false. |
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logical :: is_Dipole = .false. |
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logical :: is_Quadrupole = .false. |
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logical :: is_Sticky = .false. |
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logical :: is_GayBerne = .false. |
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logical :: is_EAM = .false. |
191 |
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call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
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PropertyMap(i)%is_Dipole = thisProperty |
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|
194 |
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call getElementProperty(atypes, i, "is_Quadrupole", thisProperty) |
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PropertyMap(i)%is_Quadrupole = thisProperty |
196 |
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|
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call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
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PropertyMap(i)%is_Sticky = thisProperty |
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|
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|
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FF_uses_DirectionalAtoms = .false. |
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FF_uses_LennardJones = .false. |
314 |
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FF_uses_Electrostatic = .false. |
314 |
> |
FF_uses_Electrostatics = .false. |
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FF_uses_Charges = .false. |
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FF_uses_Dipoles = .false. |
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FF_uses_Sticky = .false. |
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call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) then |
334 |
< |
FF_uses_Electrostatic = .true. |
334 |
> |
FF_uses_Electrostatics = .true. |
335 |
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endif |
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|
337 |
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call getMatchingElementList(atypes, "is_Charge", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) then |
340 |
< |
FF_uses_charges = .true. |
341 |
< |
FF_uses_electrostatic = .true. |
340 |
> |
FF_uses_Charges = .true. |
341 |
> |
FF_uses_Electrostatics = .true. |
342 |
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endif |
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|
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call getMatchingElementList(atypes, "is_Dipole", .true., & |
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nMatches, MatchList) |
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if (nMatches .gt. 0) then |
347 |
< |
FF_uses_dipoles = .true. |
348 |
< |
FF_uses_electrostatic = .true. |
347 |
> |
FF_uses_Dipoles = .true. |
348 |
> |
FF_uses_Electrostatics = .true. |
349 |
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FF_uses_DirectionalAtoms = .true. |
350 |
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endif |
351 |
+ |
|
352 |
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call getMatchingElementList(atypes, "is_Quadrupole", .true., & |
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nMatches, MatchList) |
354 |
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if (nMatches .gt. 0) then |
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FF_uses_Quadrupoles = .true. |
356 |
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FF_uses_Electrostatics = .true. |
357 |
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FF_uses_DirectionalAtoms = .true. |
358 |
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endif |
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|
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call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
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MatchList) |
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endif |
405 |
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endif |
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|
407 |
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if (FF_uses_sticky) then |
408 |
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call check_sticky_FF(my_status) |
409 |
< |
if (my_status /= 0) then |
410 |
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thisStat = -1 |
411 |
< |
haveSaneForceField = .false. |
412 |
< |
return |
413 |
< |
end if |
414 |
< |
endif |
407 |
> |
!sticky module does not contain check_sticky_FF anymore |
408 |
> |
!if (FF_uses_sticky) then |
409 |
> |
! call check_sticky_FF(my_status) |
410 |
> |
! if (my_status /= 0) then |
411 |
> |
! thisStat = -1 |
412 |
> |
! haveSaneForceField = .false. |
413 |
> |
! return |
414 |
> |
! end if |
415 |
> |
!endif |
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|
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if (FF_uses_EAM) then |
418 |
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call init_EAM_FF(my_status) |
452 |
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|
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
454 |
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!-------------------------------------------------------------> |
455 |
< |
subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
455 |
> |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
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do_pot_c, do_stress_c, error) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3, nLocal) :: q |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9, nLocal) :: A |
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!! Unit vectors for dipoles (lab frame) |
464 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
464 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
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!! Force array provided by C, dimensioned by getNlocal |
466 |
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real ( kind = dp ), dimension(3,nLocal) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
536 |
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call gather(q_group, q_group_Col, plan_group_col_3d) |
537 |
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|
538 |
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if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
539 |
< |
call gather(u_l, u_l_Row, plan_atom_row_3d) |
540 |
< |
call gather(u_l, u_l_Col, plan_atom_col_3d) |
539 |
> |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
540 |
> |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
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|
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call gather(A, A_Row, plan_atom_row_rotation) |
543 |
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call gather(A, A_Col, plan_atom_col_rotation) |
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#ifdef IS_MPI |
684 |
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call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
685 |
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rgrpsq, d_grp, do_pot, do_stress, & |
686 |
< |
u_l, A, f, t, pot_local) |
686 |
> |
eFrame, A, f, t, pot_local) |
687 |
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#else |
688 |
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call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
689 |
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rgrpsq, d_grp, do_pot, do_stress, & |
690 |
< |
u_l, A, f, t, pot) |
690 |
> |
eFrame, A, f, t, pot) |
691 |
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#endif |
692 |
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else |
693 |
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#ifdef IS_MPI |
694 |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
695 |
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do_pot, & |
696 |
< |
u_l, A, f, t, pot_local, vpair, fpair) |
696 |
> |
eFrame, A, f, t, pot_local, vpair, fpair) |
697 |
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#else |
698 |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
699 |
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do_pot, & |
700 |
< |
u_l, A, f, t, pot, vpair, fpair) |
700 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
701 |
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#endif |
702 |
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|
703 |
|
vij = vij + vpair |
847 |
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if (PropertyMap(me_i)%is_Dipole) then |
848 |
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|
849 |
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mu_i = getDipoleMoment(me_i) |
850 |
< |
|
850 |
> |
|
851 |
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!! The reaction field needs to include a self contribution |
852 |
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!! to the field: |
853 |
< |
call accumulate_self_rf(i, mu_i, u_l) |
853 |
> |
call accumulate_self_rf(i, mu_i, eFrame) |
854 |
|
!! Get the reaction field contribution to the |
855 |
|
!! potential and torques: |
856 |
< |
call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot) |
856 |
> |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
857 |
|
#ifdef IS_MPI |
858 |
|
pot_local = pot_local + rfpot |
859 |
|
#else |
893 |
|
end subroutine do_force_loop |
894 |
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|
895 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
896 |
< |
u_l, A, f, t, pot, vpair, fpair) |
896 |
> |
eFrame, A, f, t, pot, vpair, fpair) |
897 |
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|
898 |
|
real( kind = dp ) :: pot, vpair, sw |
899 |
|
real( kind = dp ), dimension(3) :: fpair |
900 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
901 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
901 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
902 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
903 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
904 |
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real( kind = dp ), dimension(3,nLocal) :: t |
921 |
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me_i = atid(i) |
922 |
|
me_j = atid(j) |
923 |
|
#endif |
924 |
+ |
|
925 |
+ |
! write(*,*) i, j, me_i, me_j |
926 |
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|
927 |
|
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
928 |
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|
933 |
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|
934 |
|
endif |
935 |
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|
936 |
< |
if (FF_uses_charges .and. SIM_uses_charges) then |
936 |
> |
if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then |
937 |
|
|
938 |
< |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
939 |
< |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
940 |
< |
pot, f, do_pot) |
938 |
> |
if (PropertyMap(me_i)%is_Electrostatic .and. & |
939 |
> |
PropertyMap(me_j)%is_Electrostatic) then |
940 |
> |
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
941 |
> |
pot, eFrame, f, t, do_pot) |
942 |
|
endif |
943 |
|
|
944 |
< |
endif |
945 |
< |
|
946 |
< |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
947 |
< |
|
948 |
< |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
949 |
< |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
950 |
< |
pot, u_l, f, t, do_pot) |
892 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
893 |
< |
call accumulate_rf(i, j, r, u_l, sw) |
894 |
< |
call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair) |
944 |
> |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
945 |
> |
if ( PropertyMap(me_i)%is_Dipole .and. & |
946 |
> |
PropertyMap(me_j)%is_Dipole) then |
947 |
> |
if (FF_uses_RF .and. SIM_uses_RF) then |
948 |
> |
call accumulate_rf(i, j, r, eFrame, sw) |
949 |
> |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
950 |
> |
endif |
951 |
|
endif |
952 |
|
endif |
897 |
– |
|
953 |
|
endif |
954 |
|
|
955 |
+ |
|
956 |
|
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
957 |
|
|
958 |
|
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
968 |
|
if ( PropertyMap(me_i)%is_GayBerne .and. & |
969 |
|
PropertyMap(me_j)%is_GayBerne) then |
970 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
971 |
< |
pot, u_l, f, t, do_pot) |
971 |
> |
pot, A, f, t, do_pot) |
972 |
|
endif |
973 |
|
|
974 |
|
endif |
982 |
|
|
983 |
|
endif |
984 |
|
|
985 |
+ |
|
986 |
+ |
! write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape |
987 |
+ |
|
988 |
|
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
930 |
– |
|
989 |
|
if ( PropertyMap(me_i)%is_Shape .and. & |
990 |
|
PropertyMap(me_j)%is_Shape ) then |
991 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
992 |
< |
pot, u_l, f, t, do_pot) |
992 |
> |
pot, A, f, t, do_pot) |
993 |
|
endif |
994 |
|
|
995 |
|
endif |
997 |
|
end subroutine do_pair |
998 |
|
|
999 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1000 |
< |
do_pot, do_stress, u_l, A, f, t, pot) |
1000 |
> |
do_pot, do_stress, eFrame, A, f, t, pot) |
1001 |
|
|
1002 |
|
real( kind = dp ) :: pot, sw |
1003 |
< |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1003 |
> |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1004 |
|
real (kind=dp), dimension(9,nLocal) :: A |
1005 |
|
real (kind=dp), dimension(3,nLocal) :: f |
1006 |
|
real (kind=dp), dimension(3,nLocal) :: t |
1115 |
|
q_group_Row = 0.0_dp |
1116 |
|
q_group_Col = 0.0_dp |
1117 |
|
|
1118 |
< |
u_l_Row = 0.0_dp |
1119 |
< |
u_l_Col = 0.0_dp |
1118 |
> |
eFrame_Row = 0.0_dp |
1119 |
> |
eFrame_Col = 0.0_dp |
1120 |
|
|
1121 |
|
A_Row = 0.0_dp |
1122 |
|
A_Col = 0.0_dp |
1233 |
|
function FF_UsesDirectionalAtoms() result(doesit) |
1234 |
|
logical :: doesit |
1235 |
|
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1236 |
< |
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1236 |
> |
FF_uses_Quadrupoles .or. FF_uses_Sticky .or. & |
1237 |
> |
FF_uses_GayBerne .or. FF_uses_Shapes |
1238 |
|
end function FF_UsesDirectionalAtoms |
1239 |
|
|
1240 |
|
function FF_RequiresPrepairCalc() result(doesit) |
1280 |
|
end subroutine add_stress_tensor |
1281 |
|
|
1282 |
|
end module doForces |
1224 |
– |
|
1225 |
– |
!! Interfaces for C programs to module.... |
1226 |
– |
|
1227 |
– |
subroutine initFortranFF(use_RF_c, thisStat) |
1228 |
– |
use doForces, ONLY: init_FF |
1229 |
– |
logical, intent(in) :: use_RF_c |
1230 |
– |
|
1231 |
– |
integer, intent(out) :: thisStat |
1232 |
– |
call init_FF(use_RF_c, thisStat) |
1233 |
– |
|
1234 |
– |
end subroutine initFortranFF |
1235 |
– |
|
1236 |
– |
subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, & |
1237 |
– |
do_pot_c, do_stress_c, error) |
1238 |
– |
|
1239 |
– |
use definitions, ONLY: dp |
1240 |
– |
use simulation |
1241 |
– |
use doForces, ONLY: do_force_loop |
1242 |
– |
!! Position array provided by C, dimensioned by getNlocal |
1243 |
– |
real ( kind = dp ), dimension(3, nLocal) :: q |
1244 |
– |
!! molecular center-of-mass position array |
1245 |
– |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
1246 |
– |
!! Rotation Matrix for each long range particle in simulation. |
1247 |
– |
real( kind = dp), dimension(9, nLocal) :: A |
1248 |
– |
!! Unit vectors for dipoles (lab frame) |
1249 |
– |
real( kind = dp ), dimension(3,nLocal) :: u_l |
1250 |
– |
!! Force array provided by C, dimensioned by getNlocal |
1251 |
– |
real ( kind = dp ), dimension(3,nLocal) :: f |
1252 |
– |
!! Torsion array provided by C, dimensioned by getNlocal |
1253 |
– |
real( kind = dp ), dimension(3,nLocal) :: t |
1254 |
– |
|
1255 |
– |
!! Stress Tensor |
1256 |
– |
real( kind = dp), dimension(9) :: tau |
1257 |
– |
real ( kind = dp ) :: pot |
1258 |
– |
logical ( kind = 2) :: do_pot_c, do_stress_c |
1259 |
– |
integer :: error |
1260 |
– |
|
1261 |
– |
call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
1262 |
– |
do_pot_c, do_stress_c, error) |
1263 |
– |
|
1264 |
– |
end subroutine doForceloop |