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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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module eam |
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use simulation |
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use force_globals |
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public :: calc_eam_prepair_rho |
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public :: calc_eam_preforce_Frho |
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public :: clean_EAM |
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public :: destroyEAMTypes |
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contains |
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end subroutine newEAMtype |
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! kills all eam types entered and sets simulation to uninitalized |
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subroutine destroyEAMtypes() |
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integer :: i |
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type(EAMType), pointer :: tempEAMType=>null() |
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do i = 1, EAMList%n_eam_types |
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tempEAMType => eamList%EAMParams(i) |
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call deallocate_EAMType(tempEAMType) |
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end do |
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if(associated( eamList%EAMParams)) deallocate( eamList%EAMParams) |
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eamList%EAMParams => null() |
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|
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eamList%n_eam_types = 0 |
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eamList%currentAddition = 0 |
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|
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end subroutine destroyEAMtypes |
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|
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subroutine init_EAM_FF(status) |
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integer :: status |
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integer :: i,j |
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type (EAMtype), pointer :: thisEAMType |
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! free Arrays in reverse order of allocation... |
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deallocate(thisEAMType%eam_phi_r_pp) |
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deallocate(thisEAMType%eam_rho_r_pp) |
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deallocate(thisEAMType%eam_Z_r_pp) |
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deallocate(thisEAMType%eam_F_rho_pp) |
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deallocate(thisEAMType%eam_phi_r) |
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deallocate(thisEAMType%eam_rho_r) |
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deallocate(thisEAMType%eam_Z_r) |
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deallocate(thisEAMType%eam_F_rho) |
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deallocate(thisEAMType%eam_rhovals) |
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deallocate(thisEAMType%eam_rvals) |
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if(associated(thisEAMType%eam_phi_r_pp)) deallocate(thisEAMType%eam_phi_r_pp) |
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if(associated(thisEAMType%eam_rho_r_pp)) deallocate(thisEAMType%eam_rho_r_pp) |
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if(associated(thisEAMType%eam_Z_r_pp)) deallocate(thisEAMType%eam_Z_r_pp) |
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if(associated(thisEAMType%eam_F_rho_pp)) deallocate(thisEAMType%eam_F_rho_pp) |
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if(associated(thisEAMType%eam_phi_r)) deallocate(thisEAMType%eam_phi_r) |
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if(associated(thisEAMType%eam_rho_r)) deallocate(thisEAMType%eam_rho_r) |
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if(associated(thisEAMType%eam_Z_r)) deallocate(thisEAMType%eam_Z_r) |
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if(associated(thisEAMType%eam_F_rho)) deallocate(thisEAMType%eam_F_rho) |
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if(associated(thisEAMType%eam_rhovals)) deallocate(thisEAMType%eam_rhovals) |
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if(associated(thisEAMType%eam_rvals)) deallocate(thisEAMType%eam_rvals) |
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end subroutine deallocate_EAMType |
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enddo |
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end subroutine eam_spline |
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end module eam |
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subroutine newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
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eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
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eam_ident,status) |
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use definitions, ONLY : dp |
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use eam, ONLY : module_newEAMtype => newEAMtype |
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real (kind = dp ) :: lattice_constant |
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integer :: eam_nrho |
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real (kind = dp ) :: eam_drho |
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integer :: eam_nr |
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real (kind = dp ) :: eam_dr |
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real (kind = dp ) :: rcut |
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real (kind = dp ), dimension(eam_nr) :: eam_Z_r |
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real (kind = dp ), dimension(eam_nr) :: eam_rho_r |
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real (kind = dp ), dimension(eam_nrho) :: eam_F_rho |
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integer :: eam_ident |
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integer :: status |
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|
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|
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call module_newEAMtype(lattice_constant,eam_nrho,eam_drho,eam_nr,& |
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eam_dr,rcut,eam_Z_r,eam_rho_r,eam_F_rho,& |
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eam_ident,status) |
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|
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end subroutine newEAMtype |
