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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 electrostatic_module |
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|
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use force_globals |
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use definitions |
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use atype_module |
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use vector_class |
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use simulation |
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use status |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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|
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PRIVATE |
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|
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!! these prefactors convert the multipole interactions into kcal / mol |
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!! all were computed assuming distances are measured in angstroms |
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!! Charge-Charge, assuming charges are measured in electrons |
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real(kind=dp), parameter :: pre11 = 332.0637778_dp |
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!! Charge-Dipole, assuming charges are measured in electrons, and |
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!! dipoles are measured in debyes |
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real(kind=dp), parameter :: pre12 = 69.13373_dp |
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!! Dipole-Dipole, assuming dipoles are measured in debyes |
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real(kind=dp), parameter :: pre22 = 14.39325_dp |
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!! Charge-Quadrupole, assuming charges are measured in electrons, and |
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!! quadrupoles are measured in 10^-26 esu cm^2 |
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!! This unit is also known affectionately as an esu centi-barn. |
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real(kind=dp), parameter :: pre14 = 69.13373_dp |
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|
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public :: newElectrostaticType |
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public :: setCharge |
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public :: setDipoleMoment |
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public :: setSplitDipoleDistance |
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public :: setQuadrupoleMoments |
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public :: doElectrostaticPair |
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public :: getCharge |
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public :: getDipoleMoment |
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public :: pre22 |
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public :: destroyElectrostaticTypes |
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|
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type :: Electrostatic |
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integer :: c_ident |
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logical :: is_Charge = .false. |
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logical :: is_Dipole = .false. |
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logical :: is_SplitDipole = .false. |
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logical :: is_Quadrupole = .false. |
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logical :: is_Tap = .false. |
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real(kind=DP) :: charge = 0.0_DP |
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real(kind=DP) :: dipole_moment = 0.0_DP |
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real(kind=DP) :: split_dipole_distance = 0.0_DP |
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real(kind=DP), dimension(3) :: quadrupole_moments = 0.0_DP |
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end type Electrostatic |
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|
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type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
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|
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contains |
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|
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subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
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is_SplitDipole, is_Quadrupole, is_Tap, status) |
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|
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integer, intent(in) :: c_ident |
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logical, intent(in) :: is_Charge |
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logical, intent(in) :: is_Dipole |
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logical, intent(in) :: is_SplitDipole |
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logical, intent(in) :: is_Quadrupole |
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logical, intent(in) :: is_Tap |
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integer, intent(out) :: status |
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integer :: nAtypes, myATID, i, j |
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|
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status = 0 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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|
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!! Be simple-minded and assume that we need an ElectrostaticMap that |
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!! is the same size as the total number of atom types |
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|
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if (.not.allocated(ElectrostaticMap)) then |
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|
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nAtypes = getSize(atypes) |
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|
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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|
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if (.not. allocated(ElectrostaticMap)) then |
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allocate(ElectrostaticMap(nAtypes)) |
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endif |
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|
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end if |
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|
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if (myATID .gt. size(ElectrostaticMap)) then |
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status = -1 |
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return |
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endif |
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|
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! set the values for ElectrostaticMap for this atom type: |
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|
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ElectrostaticMap(myATID)%c_ident = c_ident |
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ElectrostaticMap(myATID)%is_Charge = is_Charge |
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ElectrostaticMap(myATID)%is_Dipole = is_Dipole |
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ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole |
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ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole |
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ElectrostaticMap(myATID)%is_Tap = is_Tap |
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|
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end subroutine newElectrostaticType |
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|
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subroutine setCharge(c_ident, charge, status) |
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integer, intent(in) :: c_ident |
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real(kind=dp), intent(in) :: charge |
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integer, intent(out) :: status |
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integer :: myATID |
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|
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status = 0 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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|
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if (.not.allocated(ElectrostaticMap)) then |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!") |
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status = -1 |
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return |
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end if |
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|
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if (myATID .gt. size(ElectrostaticMap)) then |
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call handleError("electrostatic", "ElectrostaticMap was found to be too small during setCharge!") |
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status = -1 |
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return |
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endif |
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|
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if (.not.ElectrostaticMap(myATID)%is_Charge) then |
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call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
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status = -1 |
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return |
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endif |
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|
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ElectrostaticMap(myATID)%charge = charge |
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end subroutine setCharge |
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|
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subroutine setDipoleMoment(c_ident, dipole_moment, status) |
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integer, intent(in) :: c_ident |
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real(kind=dp), intent(in) :: dipole_moment |
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integer, intent(out) :: status |
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integer :: myATID |
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|
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status = 0 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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|
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if (.not.allocated(ElectrostaticMap)) then |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!") |
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status = -1 |
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return |
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end if |
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|
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if (myATID .gt. size(ElectrostaticMap)) then |
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call handleError("electrostatic", "ElectrostaticMap was found to be too small during setDipoleMoment!") |
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status = -1 |
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return |
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endif |
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|
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if (.not.ElectrostaticMap(myATID)%is_Dipole) then |
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call handleError("electrostatic", "Attempt to setDipoleMoment of an atom type that is not a dipole!") |
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status = -1 |
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return |
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endif |
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|
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ElectrostaticMap(myATID)%dipole_moment = dipole_moment |
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end subroutine setDipoleMoment |
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|
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subroutine setSplitDipoleDistance(c_ident, split_dipole_distance, status) |
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integer, intent(in) :: c_ident |
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real(kind=dp), intent(in) :: split_dipole_distance |
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integer, intent(out) :: status |
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integer :: myATID |
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|
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status = 0 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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|
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if (.not.allocated(ElectrostaticMap)) then |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!") |
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status = -1 |
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return |
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end if |
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|
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if (myATID .gt. size(ElectrostaticMap)) then |
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call handleError("electrostatic", "ElectrostaticMap was found to be too small during setSplitDipoleDistance!") |
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status = -1 |
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return |
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endif |
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|
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if (.not.ElectrostaticMap(myATID)%is_SplitDipole) then |
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call handleError("electrostatic", "Attempt to setSplitDipoleDistance of an atom type that is not a splitDipole!") |
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status = -1 |
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return |
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endif |
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|
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ElectrostaticMap(myATID)%split_dipole_distance = split_dipole_distance |
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end subroutine setSplitDipoleDistance |
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|
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subroutine setQuadrupoleMoments(c_ident, quadrupole_moments, status) |
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integer, intent(in) :: c_ident |
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real(kind=dp), intent(in), dimension(3) :: quadrupole_moments |
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integer, intent(out) :: status |
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integer :: myATID, i, j |
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|
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status = 0 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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|
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if (.not.allocated(ElectrostaticMap)) then |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!") |
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status = -1 |
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return |
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end if |
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|
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if (myATID .gt. size(ElectrostaticMap)) then |
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call handleError("electrostatic", "ElectrostaticMap was found to be too small during setQuadrupoleMoments!") |
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status = -1 |
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return |
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endif |
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|
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if (.not.ElectrostaticMap(myATID)%is_Quadrupole) then |
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call handleError("electrostatic", "Attempt to setQuadrupoleMoments of an atom type that is not a quadrupole!") |
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status = -1 |
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return |
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endif |
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|
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do i = 1, 3 |
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ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
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quadrupole_moments(i) |
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enddo |
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|
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end subroutine setQuadrupoleMoments |
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|
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|
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function getCharge(atid) result (c) |
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integer, intent(in) :: atid |
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integer :: localError |
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real(kind=dp) :: c |
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|
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if (.not.allocated(ElectrostaticMap)) then |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
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return |
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end if |
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|
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if (.not.ElectrostaticMap(atid)%is_Charge) then |
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call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
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return |
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endif |
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|
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c = ElectrostaticMap(atid)%charge |
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end function getCharge |
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|
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function getDipoleMoment(atid) result (dm) |
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integer, intent(in) :: atid |
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integer :: localError |
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real(kind=dp) :: dm |
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|
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if (.not.allocated(ElectrostaticMap)) then |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
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return |
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end if |
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|
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if (.not.ElectrostaticMap(atid)%is_Dipole) then |
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call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
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return |
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endif |
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|
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dm = ElectrostaticMap(atid)%dipole_moment |
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end function getDipoleMoment |
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|
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subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
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vpair, fpair, pot, eFrame, f, t, do_pot, ebalance) |
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|
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logical, intent(in) :: do_pot |
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|
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integer, intent(in) :: atom1, atom2 |
315 |
integer :: localError |
316 |
|
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real(kind=dp), intent(in) :: rij, r2, sw |
318 |
real(kind=dp), intent(in), dimension(3) :: d |
319 |
real(kind=dp), intent(inout) :: vpair |
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real(kind=dp), intent(inout), dimension(3) :: fpair |
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real(kind=dp), intent(inout) :: ebalance |
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|
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
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real( kind = dp ), dimension(3,nLocal) :: f |
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real( kind = dp ), dimension(3,nLocal) :: t |
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|
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real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
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real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
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real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
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real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j |
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|
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logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
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logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
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logical :: i_is_Tap, j_is_Tap |
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integer :: me1, me2, id1, id2 |
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real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
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real (kind=dp) :: qxx_i, qyy_i, qzz_i |
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real (kind=dp) :: qxx_j, qyy_j, qzz_j |
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real (kind=dp) :: cx_i, cy_i, cz_i |
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real (kind=dp) :: cx_j, cy_j, cz_j |
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real (kind=dp) :: cx2, cy2, cz2 |
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real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
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real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
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real (kind=dp) :: pref, vterm, epot, dudr |
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real (kind=dp) :: xhat, yhat, zhat |
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real (kind=dp) :: dudx, dudy, dudz |
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real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
349 |
|
350 |
if (.not.allocated(ElectrostaticMap)) then |
351 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
352 |
return |
353 |
end if |
354 |
|
355 |
#ifdef IS_MPI |
356 |
me1 = atid_Row(atom1) |
357 |
me2 = atid_Col(atom2) |
358 |
#else |
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me1 = atid(atom1) |
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me2 = atid(atom2) |
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#endif |
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|
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!! some variables we'll need independent of electrostatic type: |
364 |
|
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riji = 1.0d0 / rij |
366 |
|
367 |
xhat = d(1) * riji |
368 |
yhat = d(2) * riji |
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zhat = d(3) * riji |
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|
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!! logicals |
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i_is_Charge = ElectrostaticMap(me1)%is_Charge |
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i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
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i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
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i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
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i_is_Tap = ElectrostaticMap(me1)%is_Tap |
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|
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j_is_Charge = ElectrostaticMap(me2)%is_Charge |
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j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
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j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
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j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
382 |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
383 |
|
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if (i_is_Charge) then |
385 |
q_i = ElectrostaticMap(me1)%charge |
386 |
endif |
387 |
|
388 |
if (i_is_Dipole) then |
389 |
mu_i = ElectrostaticMap(me1)%dipole_moment |
390 |
#ifdef IS_MPI |
391 |
uz_i(1) = eFrame_Row(3,atom1) |
392 |
uz_i(2) = eFrame_Row(6,atom1) |
393 |
uz_i(3) = eFrame_Row(9,atom1) |
394 |
#else |
395 |
uz_i(1) = eFrame(3,atom1) |
396 |
uz_i(2) = eFrame(6,atom1) |
397 |
uz_i(3) = eFrame(9,atom1) |
398 |
#endif |
399 |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
400 |
|
401 |
if (i_is_SplitDipole) then |
402 |
d_i = ElectrostaticMap(me1)%split_dipole_distance |
403 |
endif |
404 |
|
405 |
endif |
406 |
|
407 |
if (i_is_Quadrupole) then |
408 |
qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1) |
409 |
qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2) |
410 |
qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3) |
411 |
#ifdef IS_MPI |
412 |
ux_i(1) = eFrame_Row(1,atom1) |
413 |
ux_i(2) = eFrame_Row(4,atom1) |
414 |
ux_i(3) = eFrame_Row(7,atom1) |
415 |
uy_i(1) = eFrame_Row(2,atom1) |
416 |
uy_i(2) = eFrame_Row(5,atom1) |
417 |
uy_i(3) = eFrame_Row(8,atom1) |
418 |
uz_i(1) = eFrame_Row(3,atom1) |
419 |
uz_i(2) = eFrame_Row(6,atom1) |
420 |
uz_i(3) = eFrame_Row(9,atom1) |
421 |
#else |
422 |
ux_i(1) = eFrame(1,atom1) |
423 |
ux_i(2) = eFrame(4,atom1) |
424 |
ux_i(3) = eFrame(7,atom1) |
425 |
uy_i(1) = eFrame(2,atom1) |
426 |
uy_i(2) = eFrame(5,atom1) |
427 |
uy_i(3) = eFrame(8,atom1) |
428 |
uz_i(1) = eFrame(3,atom1) |
429 |
uz_i(2) = eFrame(6,atom1) |
430 |
uz_i(3) = eFrame(9,atom1) |
431 |
#endif |
432 |
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
433 |
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
434 |
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
435 |
endif |
436 |
|
437 |
if (j_is_Charge) then |
438 |
q_j = ElectrostaticMap(me2)%charge |
439 |
endif |
440 |
|
441 |
if (j_is_Dipole) then |
442 |
mu_j = ElectrostaticMap(me2)%dipole_moment |
443 |
#ifdef IS_MPI |
444 |
uz_j(1) = eFrame_Col(3,atom2) |
445 |
uz_j(2) = eFrame_Col(6,atom2) |
446 |
uz_j(3) = eFrame_Col(9,atom2) |
447 |
#else |
448 |
uz_j(1) = eFrame(3,atom2) |
449 |
uz_j(2) = eFrame(6,atom2) |
450 |
uz_j(3) = eFrame(9,atom2) |
451 |
#endif |
452 |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
453 |
|
454 |
if (j_is_SplitDipole) then |
455 |
d_j = ElectrostaticMap(me2)%split_dipole_distance |
456 |
endif |
457 |
endif |
458 |
|
459 |
if (j_is_Quadrupole) then |
460 |
qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1) |
461 |
qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2) |
462 |
qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3) |
463 |
#ifdef IS_MPI |
464 |
ux_j(1) = eFrame_Col(1,atom2) |
465 |
ux_j(2) = eFrame_Col(4,atom2) |
466 |
ux_j(3) = eFrame_Col(7,atom2) |
467 |
uy_j(1) = eFrame_Col(2,atom2) |
468 |
uy_j(2) = eFrame_Col(5,atom2) |
469 |
uy_j(3) = eFrame_Col(8,atom2) |
470 |
uz_j(1) = eFrame_Col(3,atom2) |
471 |
uz_j(2) = eFrame_Col(6,atom2) |
472 |
uz_j(3) = eFrame_Col(9,atom2) |
473 |
#else |
474 |
ux_j(1) = eFrame(1,atom2) |
475 |
ux_j(2) = eFrame(4,atom2) |
476 |
ux_j(3) = eFrame(7,atom2) |
477 |
uy_j(1) = eFrame(2,atom2) |
478 |
uy_j(2) = eFrame(5,atom2) |
479 |
uy_j(3) = eFrame(8,atom2) |
480 |
uz_j(1) = eFrame(3,atom2) |
481 |
uz_j(2) = eFrame(6,atom2) |
482 |
uz_j(3) = eFrame(9,atom2) |
483 |
#endif |
484 |
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
485 |
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
486 |
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
487 |
endif |
488 |
|
489 |
switcher = 1.0d0 |
490 |
dswitcher = 0.0d0 |
491 |
ebalance = 0.0d0 |
492 |
! weaken the dipole interaction at close range for TAP water |
493 |
! if (j_is_Tap .and. i_is_Tap) then |
494 |
! call calc_switch(rij, mu_i, switcher, dswitcher) |
495 |
! endif |
496 |
|
497 |
epot = 0.0_dp |
498 |
dudx = 0.0_dp |
499 |
dudy = 0.0_dp |
500 |
dudz = 0.0_dp |
501 |
|
502 |
dudux_i = 0.0_dp |
503 |
duduy_i = 0.0_dp |
504 |
duduz_i = 0.0_dp |
505 |
|
506 |
dudux_j = 0.0_dp |
507 |
duduy_j = 0.0_dp |
508 |
duduz_j = 0.0_dp |
509 |
|
510 |
if (i_is_Charge) then |
511 |
|
512 |
if (j_is_Charge) then |
513 |
|
514 |
vterm = pre11 * q_i * q_j * riji |
515 |
vpair = vpair + vterm |
516 |
epot = epot + sw*vterm |
517 |
|
518 |
dudr = - sw * vterm * riji |
519 |
|
520 |
dudx = dudx + dudr * xhat |
521 |
dudy = dudy + dudr * yhat |
522 |
dudz = dudz + dudr * zhat |
523 |
|
524 |
endif |
525 |
|
526 |
if (j_is_Dipole) then |
527 |
|
528 |
if (j_is_SplitDipole) then |
529 |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
530 |
ri = 1.0_dp / BigR |
531 |
scale = rij * ri |
532 |
else |
533 |
ri = riji |
534 |
scale = 1.0_dp |
535 |
endif |
536 |
|
537 |
ri2 = ri * ri |
538 |
ri3 = ri2 * ri |
539 |
sc2 = scale * scale |
540 |
|
541 |
pref = pre12 * q_i * mu_j |
542 |
vterm = - pref * ct_j * ri2 * scale |
543 |
vpair = vpair + vterm |
544 |
epot = epot + sw * vterm |
545 |
|
546 |
!! this has a + sign in the () because the rij vector is |
547 |
!! r_j - r_i and the charge-dipole potential takes the origin |
548 |
!! as the point dipole, which is atom j in this case. |
549 |
|
550 |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
551 |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
552 |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
553 |
|
554 |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
555 |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
556 |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
557 |
|
558 |
endif |
559 |
|
560 |
if (j_is_Quadrupole) then |
561 |
ri2 = riji * riji |
562 |
ri3 = ri2 * riji |
563 |
ri4 = ri2 * ri2 |
564 |
cx2 = cx_j * cx_j |
565 |
cy2 = cy_j * cy_j |
566 |
cz2 = cz_j * cz_j |
567 |
|
568 |
|
569 |
pref = pre14 * q_i / 3.0_dp |
570 |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
571 |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
572 |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
573 |
vpair = vpair + vterm |
574 |
epot = epot + sw * vterm |
575 |
|
576 |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
577 |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
578 |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
579 |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
580 |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
581 |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
582 |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
583 |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
584 |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
585 |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
586 |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
587 |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
588 |
|
589 |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
590 |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
591 |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
592 |
|
593 |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
594 |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
595 |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
596 |
|
597 |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
598 |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
599 |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
600 |
endif |
601 |
|
602 |
endif |
603 |
|
604 |
if (i_is_Dipole) then |
605 |
|
606 |
if (j_is_Charge) then |
607 |
|
608 |
if (i_is_SplitDipole) then |
609 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
610 |
ri = 1.0_dp / BigR |
611 |
scale = rij * ri |
612 |
else |
613 |
ri = riji |
614 |
scale = 1.0_dp |
615 |
endif |
616 |
|
617 |
ri2 = ri * ri |
618 |
ri3 = ri2 * ri |
619 |
sc2 = scale * scale |
620 |
|
621 |
pref = pre12 * q_j * mu_i |
622 |
vterm = pref * ct_i * ri2 * scale |
623 |
vpair = vpair + vterm |
624 |
epot = epot + sw * vterm |
625 |
|
626 |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
627 |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
628 |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
629 |
|
630 |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
631 |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
632 |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
633 |
endif |
634 |
|
635 |
if (j_is_Dipole) then |
636 |
|
637 |
if (i_is_SplitDipole) then |
638 |
if (j_is_SplitDipole) then |
639 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
640 |
else |
641 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
642 |
endif |
643 |
ri = 1.0_dp / BigR |
644 |
scale = rij * ri |
645 |
else |
646 |
if (j_is_SplitDipole) then |
647 |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
648 |
ri = 1.0_dp / BigR |
649 |
scale = rij * ri |
650 |
else |
651 |
ri = riji |
652 |
scale = 1.0_dp |
653 |
endif |
654 |
endif |
655 |
|
656 |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
657 |
|
658 |
ri2 = ri * ri |
659 |
ri3 = ri2 * ri |
660 |
ri4 = ri2 * ri2 |
661 |
sc2 = scale * scale |
662 |
|
663 |
pref = pre22 * mu_i * mu_j |
664 |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
665 |
ebalance = vterm * (1.0d0 - switcher) |
666 |
vpair = vpair + switcher * vterm |
667 |
epot = epot + sw * switcher * vterm |
668 |
|
669 |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
670 |
|
671 |
dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale & |
672 |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher |
673 |
dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale & |
674 |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher |
675 |
dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale & |
676 |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher |
677 |
|
678 |
duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 & |
679 |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
680 |
duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 & |
681 |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
682 |
duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 & |
683 |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
684 |
|
685 |
duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 & |
686 |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
687 |
duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 & |
688 |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
689 |
duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 & |
690 |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
691 |
endif |
692 |
|
693 |
endif |
694 |
|
695 |
if (i_is_Quadrupole) then |
696 |
if (j_is_Charge) then |
697 |
|
698 |
ri2 = riji * riji |
699 |
ri3 = ri2 * riji |
700 |
ri4 = ri2 * ri2 |
701 |
cx2 = cx_i * cx_i |
702 |
cy2 = cy_i * cy_i |
703 |
cz2 = cz_i * cz_i |
704 |
|
705 |
pref = pre14 * q_j / 3.0_dp |
706 |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
707 |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
708 |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
709 |
vpair = vpair + vterm |
710 |
epot = epot + sw * vterm |
711 |
|
712 |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
713 |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
714 |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
715 |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
716 |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
717 |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
718 |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
719 |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
720 |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
721 |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
722 |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
723 |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
724 |
|
725 |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
726 |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
727 |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
728 |
|
729 |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
730 |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
731 |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
732 |
|
733 |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
734 |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
735 |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
736 |
endif |
737 |
endif |
738 |
|
739 |
|
740 |
if (do_pot) then |
741 |
#ifdef IS_MPI |
742 |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
743 |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
744 |
#else |
745 |
pot = pot + epot |
746 |
#endif |
747 |
endif |
748 |
|
749 |
#ifdef IS_MPI |
750 |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
751 |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
752 |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
753 |
|
754 |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
755 |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
756 |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
757 |
|
758 |
if (i_is_Dipole .or. i_is_Quadrupole) then |
759 |
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
760 |
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
761 |
t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
762 |
endif |
763 |
if (i_is_Quadrupole) then |
764 |
t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
765 |
t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
766 |
t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
767 |
|
768 |
t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
769 |
t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
770 |
t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
771 |
endif |
772 |
|
773 |
if (j_is_Dipole .or. j_is_Quadrupole) then |
774 |
t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
775 |
t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
776 |
t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
777 |
endif |
778 |
if (j_is_Quadrupole) then |
779 |
t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
780 |
t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
781 |
t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
782 |
|
783 |
t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
784 |
t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
785 |
t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
786 |
endif |
787 |
|
788 |
#else |
789 |
f(1,atom1) = f(1,atom1) + dudx |
790 |
f(2,atom1) = f(2,atom1) + dudy |
791 |
f(3,atom1) = f(3,atom1) + dudz |
792 |
|
793 |
f(1,atom2) = f(1,atom2) - dudx |
794 |
f(2,atom2) = f(2,atom2) - dudy |
795 |
f(3,atom2) = f(3,atom2) - dudz |
796 |
|
797 |
if (i_is_Dipole .or. i_is_Quadrupole) then |
798 |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
799 |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
800 |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
801 |
endif |
802 |
if (i_is_Quadrupole) then |
803 |
t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
804 |
t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
805 |
t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
806 |
|
807 |
t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
808 |
t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
809 |
t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
810 |
endif |
811 |
|
812 |
if (j_is_Dipole .or. j_is_Quadrupole) then |
813 |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
814 |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
815 |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
816 |
endif |
817 |
if (j_is_Quadrupole) then |
818 |
t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
819 |
t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
820 |
t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
821 |
|
822 |
t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
823 |
t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
824 |
t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
825 |
endif |
826 |
|
827 |
#endif |
828 |
|
829 |
#ifdef IS_MPI |
830 |
id1 = AtomRowToGlobal(atom1) |
831 |
id2 = AtomColToGlobal(atom2) |
832 |
#else |
833 |
id1 = atom1 |
834 |
id2 = atom2 |
835 |
#endif |
836 |
|
837 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
838 |
|
839 |
fpair(1) = fpair(1) + dudx |
840 |
fpair(2) = fpair(2) + dudy |
841 |
fpair(3) = fpair(3) + dudz |
842 |
|
843 |
endif |
844 |
|
845 |
return |
846 |
end subroutine doElectrostaticPair |
847 |
|
848 |
!! calculates the switching functions and their derivatives for a given |
849 |
subroutine calc_switch(r, mu, scale, dscale) |
850 |
|
851 |
real (kind=dp), intent(in) :: r, mu |
852 |
real (kind=dp), intent(inout) :: scale, dscale |
853 |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
854 |
|
855 |
! distances must be in angstroms |
856 |
rl = 2.75d0 |
857 |
ru = 3.75d0 |
858 |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
859 |
minRatio = mulow / (mu*mu) |
860 |
scaleVal = 1.0d0 - minRatio |
861 |
|
862 |
if (r.lt.rl) then |
863 |
scale = minRatio |
864 |
dscale = 0.0d0 |
865 |
elseif (r.gt.ru) then |
866 |
scale = 1.0d0 |
867 |
dscale = 0.0d0 |
868 |
else |
869 |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
870 |
/ ((ru - rl)**3) |
871 |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
872 |
endif |
873 |
|
874 |
return |
875 |
end subroutine calc_switch |
876 |
|
877 |
subroutine destroyElectrostaticTypes() |
878 |
|
879 |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
880 |
|
881 |
end subroutine destroyElectrostaticTypes |
882 |
|
883 |
end module electrostatic_module |