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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 |
46 |
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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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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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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!! variables to handle different summation methods for long-range electrostatics: |
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integer, save :: summationMethod = NONE |
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logical, save :: summationMethodChecked = .false. |
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real(kind=DP), save :: defaultCutoff = 0.0_DP |
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logical, save :: haveDefaultCutoff = .false. |
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real(kind=DP), save :: dampingAlpha = 0.0_DP |
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logical, save :: haveDampingAlpha = .false. |
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real(kind=DP), save :: dielectric = 0.0_DP |
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logical, save :: haveDielectric = .false. |
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real(kind=DP), save :: constERFC = 0.0_DP |
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real(kind=DP), save :: constEXP = 0.0_DP |
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logical, save :: haveDWAconstants = .false. |
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real(kind=dp), save :: rcuti = 0.0_dp |
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real(kind=dp), save :: rcuti2 = 0.0_dp |
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real(kind=dp), save :: rcuti3 = 0.0_dp |
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real(kind=dp), save :: rcuti4 = 0.0_dp |
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real(kind=dp), save :: alphaPi = 0.0_dp |
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real(kind=dp), save :: invRootPi = 0.0_dp |
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|
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#ifdef __IFC |
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! error function for ifc version > 7. |
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double precision, external :: derfc |
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#endif |
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|
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public :: setElectrostaticSummationMethod |
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public :: setElectrostaticCutoffRadius |
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public :: setDampedWolfAlpha |
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public :: setReactionFieldDielectric |
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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 setElectrostaticSummationMethod(the_ESM) |
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integer, intent(in) :: the_ESM |
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|
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if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
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call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
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endif |
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|
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summationMethod = the_ESM |
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|
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end subroutine setElectrostaticSummationMethod |
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|
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subroutine setElectrostaticCutoffRadius(thisRcut) |
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real(kind=dp), intent(in) :: thisRcut |
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defaultCutoff = thisRcut |
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haveDefaultCutoff = .true. |
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end subroutine setElectrostaticCutoffRadius |
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|
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subroutine setDampedWolfAlpha(thisAlpha) |
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real(kind=dp), intent(in) :: thisAlpha |
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dampingAlpha = thisAlpha |
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haveDampingAlpha = .true. |
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end subroutine setDampedWolfAlpha |
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|
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subroutine setReactionFieldDielectric(thisDielectric) |
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real(kind=dp), intent(in) :: thisDielectric |
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dielectric = thisDielectric |
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haveDielectric = .true. |
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end subroutine setReactionFieldDielectric |
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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 |
258 |
|
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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 |
262 |
return |
263 |
endif |
264 |
|
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ElectrostaticMap(myATID)%dipole_moment = dipole_moment |
266 |
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) |
276 |
|
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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 |
280 |
return |
281 |
end if |
282 |
|
283 |
if (myATID .gt. size(ElectrostaticMap)) then |
284 |
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setSplitDipoleDistance!") |
285 |
status = -1 |
286 |
return |
287 |
endif |
288 |
|
289 |
if (.not.ElectrostaticMap(myATID)%is_SplitDipole) then |
290 |
call handleError("electrostatic", "Attempt to setSplitDipoleDistance of an atom type that is not a splitDipole!") |
291 |
status = -1 |
292 |
return |
293 |
endif |
294 |
|
295 |
ElectrostaticMap(myATID)%split_dipole_distance = split_dipole_distance |
296 |
end subroutine setSplitDipoleDistance |
297 |
|
298 |
subroutine setQuadrupoleMoments(c_ident, quadrupole_moments, status) |
299 |
integer, intent(in) :: c_ident |
300 |
real(kind=dp), intent(in), dimension(3) :: quadrupole_moments |
301 |
integer, intent(out) :: status |
302 |
integer :: myATID, i, j |
303 |
|
304 |
status = 0 |
305 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
306 |
|
307 |
if (.not.allocated(ElectrostaticMap)) then |
308 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!") |
309 |
status = -1 |
310 |
return |
311 |
end if |
312 |
|
313 |
if (myATID .gt. size(ElectrostaticMap)) then |
314 |
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setQuadrupoleMoments!") |
315 |
status = -1 |
316 |
return |
317 |
endif |
318 |
|
319 |
if (.not.ElectrostaticMap(myATID)%is_Quadrupole) then |
320 |
call handleError("electrostatic", "Attempt to setQuadrupoleMoments of an atom type that is not a quadrupole!") |
321 |
status = -1 |
322 |
return |
323 |
endif |
324 |
|
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do i = 1, 3 |
326 |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
327 |
quadrupole_moments(i) |
328 |
enddo |
329 |
|
330 |
end subroutine setQuadrupoleMoments |
331 |
|
332 |
|
333 |
function getCharge(atid) result (c) |
334 |
integer, intent(in) :: atid |
335 |
integer :: localError |
336 |
real(kind=dp) :: c |
337 |
|
338 |
if (.not.allocated(ElectrostaticMap)) then |
339 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
340 |
return |
341 |
end if |
342 |
|
343 |
if (.not.ElectrostaticMap(atid)%is_Charge) then |
344 |
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
345 |
return |
346 |
endif |
347 |
|
348 |
c = ElectrostaticMap(atid)%charge |
349 |
end function getCharge |
350 |
|
351 |
function getDipoleMoment(atid) result (dm) |
352 |
integer, intent(in) :: atid |
353 |
integer :: localError |
354 |
real(kind=dp) :: dm |
355 |
|
356 |
if (.not.allocated(ElectrostaticMap)) then |
357 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
358 |
return |
359 |
end if |
360 |
|
361 |
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
362 |
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
363 |
return |
364 |
endif |
365 |
|
366 |
dm = ElectrostaticMap(atid)%dipole_moment |
367 |
end function getDipoleMoment |
368 |
|
369 |
subroutine checkSummationMethod() |
370 |
|
371 |
if (.not.haveDefaultCutoff) then |
372 |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
373 |
endif |
374 |
|
375 |
rcuti = 1.0d0 / defaultCutoff |
376 |
rcuti2 = rcuti*rcuti |
377 |
rcuti3 = rcuti2*rcuti |
378 |
rcuti4 = rcuti2*rcuti2 |
379 |
|
380 |
if (summationMethod .eq. DAMPED_WOLF) then |
381 |
if (.not.haveDWAconstants) then |
382 |
|
383 |
if (.not.haveDampingAlpha) then |
384 |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
385 |
endif |
386 |
|
387 |
if (.not.haveDefaultCutoff) then |
388 |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
389 |
endif |
390 |
|
391 |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
392 |
constERFC = derfc(dampingAlpha*defaultCutoff) |
393 |
invRootPi = 0.56418958354775628695d0 |
394 |
alphaPi = 2*dampingAlpha*invRootPi |
395 |
|
396 |
haveDWAconstants = .true. |
397 |
endif |
398 |
endif |
399 |
|
400 |
if (summationMethod .eq. REACTION_FIELD) then |
401 |
if (.not.haveDielectric) then |
402 |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
403 |
endif |
404 |
endif |
405 |
|
406 |
summationMethodChecked = .true. |
407 |
end subroutine checkSummationMethod |
408 |
|
409 |
|
410 |
|
411 |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
412 |
vpair, fpair, pot, eFrame, f, t, do_pot) |
413 |
|
414 |
logical, intent(in) :: do_pot |
415 |
|
416 |
integer, intent(in) :: atom1, atom2 |
417 |
integer :: localError |
418 |
|
419 |
real(kind=dp), intent(in) :: rij, r2, sw |
420 |
real(kind=dp), intent(in), dimension(3) :: d |
421 |
real(kind=dp), intent(inout) :: vpair |
422 |
real(kind=dp), intent(inout), dimension(3) :: fpair |
423 |
|
424 |
real( kind = dp ) :: pot |
425 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
426 |
real( kind = dp ), dimension(3,nLocal) :: f |
427 |
real( kind = dp ), dimension(3,nLocal) :: t |
428 |
|
429 |
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
430 |
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
431 |
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
432 |
real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j |
433 |
|
434 |
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
435 |
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
436 |
logical :: i_is_Tap, j_is_Tap |
437 |
integer :: me1, me2, id1, id2 |
438 |
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
439 |
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
440 |
real (kind=dp) :: qxx_j, qyy_j, qzz_j |
441 |
real (kind=dp) :: cx_i, cy_i, cz_i |
442 |
real (kind=dp) :: cx_j, cy_j, cz_j |
443 |
real (kind=dp) :: cx2, cy2, cz2 |
444 |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
445 |
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
446 |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
447 |
real (kind=dp) :: xhat, yhat, zhat |
448 |
real (kind=dp) :: dudx, dudy, dudz |
449 |
real (kind=dp) :: scale, sc2, bigR |
450 |
real (kind=dp) :: varERFC, varEXP |
451 |
real (kind=dp) :: limScale |
452 |
|
453 |
if (.not.allocated(ElectrostaticMap)) then |
454 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
455 |
return |
456 |
end if |
457 |
|
458 |
if (.not.summationMethodChecked) then |
459 |
call checkSummationMethod() |
460 |
|
461 |
endif |
462 |
|
463 |
|
464 |
#ifdef IS_MPI |
465 |
me1 = atid_Row(atom1) |
466 |
me2 = atid_Col(atom2) |
467 |
#else |
468 |
me1 = atid(atom1) |
469 |
me2 = atid(atom2) |
470 |
#endif |
471 |
|
472 |
!! some variables we'll need independent of electrostatic type: |
473 |
|
474 |
riji = 1.0d0 / rij |
475 |
|
476 |
xhat = d(1) * riji |
477 |
yhat = d(2) * riji |
478 |
zhat = d(3) * riji |
479 |
|
480 |
!! logicals |
481 |
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
482 |
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
483 |
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
484 |
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
485 |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
486 |
|
487 |
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
488 |
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
489 |
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
490 |
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
491 |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
492 |
|
493 |
if (i_is_Charge) then |
494 |
q_i = ElectrostaticMap(me1)%charge |
495 |
endif |
496 |
|
497 |
if (i_is_Dipole) then |
498 |
mu_i = ElectrostaticMap(me1)%dipole_moment |
499 |
#ifdef IS_MPI |
500 |
uz_i(1) = eFrame_Row(3,atom1) |
501 |
uz_i(2) = eFrame_Row(6,atom1) |
502 |
uz_i(3) = eFrame_Row(9,atom1) |
503 |
#else |
504 |
uz_i(1) = eFrame(3,atom1) |
505 |
uz_i(2) = eFrame(6,atom1) |
506 |
uz_i(3) = eFrame(9,atom1) |
507 |
#endif |
508 |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
509 |
|
510 |
if (i_is_SplitDipole) then |
511 |
d_i = ElectrostaticMap(me1)%split_dipole_distance |
512 |
endif |
513 |
|
514 |
endif |
515 |
|
516 |
if (i_is_Quadrupole) then |
517 |
qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1) |
518 |
qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2) |
519 |
qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3) |
520 |
#ifdef IS_MPI |
521 |
ux_i(1) = eFrame_Row(1,atom1) |
522 |
ux_i(2) = eFrame_Row(4,atom1) |
523 |
ux_i(3) = eFrame_Row(7,atom1) |
524 |
uy_i(1) = eFrame_Row(2,atom1) |
525 |
uy_i(2) = eFrame_Row(5,atom1) |
526 |
uy_i(3) = eFrame_Row(8,atom1) |
527 |
uz_i(1) = eFrame_Row(3,atom1) |
528 |
uz_i(2) = eFrame_Row(6,atom1) |
529 |
uz_i(3) = eFrame_Row(9,atom1) |
530 |
#else |
531 |
ux_i(1) = eFrame(1,atom1) |
532 |
ux_i(2) = eFrame(4,atom1) |
533 |
ux_i(3) = eFrame(7,atom1) |
534 |
uy_i(1) = eFrame(2,atom1) |
535 |
uy_i(2) = eFrame(5,atom1) |
536 |
uy_i(3) = eFrame(8,atom1) |
537 |
uz_i(1) = eFrame(3,atom1) |
538 |
uz_i(2) = eFrame(6,atom1) |
539 |
uz_i(3) = eFrame(9,atom1) |
540 |
#endif |
541 |
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
542 |
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
543 |
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
544 |
endif |
545 |
|
546 |
if (j_is_Charge) then |
547 |
q_j = ElectrostaticMap(me2)%charge |
548 |
endif |
549 |
|
550 |
if (j_is_Dipole) then |
551 |
mu_j = ElectrostaticMap(me2)%dipole_moment |
552 |
#ifdef IS_MPI |
553 |
uz_j(1) = eFrame_Col(3,atom2) |
554 |
uz_j(2) = eFrame_Col(6,atom2) |
555 |
uz_j(3) = eFrame_Col(9,atom2) |
556 |
#else |
557 |
uz_j(1) = eFrame(3,atom2) |
558 |
uz_j(2) = eFrame(6,atom2) |
559 |
uz_j(3) = eFrame(9,atom2) |
560 |
#endif |
561 |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
562 |
|
563 |
if (j_is_SplitDipole) then |
564 |
d_j = ElectrostaticMap(me2)%split_dipole_distance |
565 |
endif |
566 |
endif |
567 |
|
568 |
if (j_is_Quadrupole) then |
569 |
qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1) |
570 |
qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2) |
571 |
qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3) |
572 |
#ifdef IS_MPI |
573 |
ux_j(1) = eFrame_Col(1,atom2) |
574 |
ux_j(2) = eFrame_Col(4,atom2) |
575 |
ux_j(3) = eFrame_Col(7,atom2) |
576 |
uy_j(1) = eFrame_Col(2,atom2) |
577 |
uy_j(2) = eFrame_Col(5,atom2) |
578 |
uy_j(3) = eFrame_Col(8,atom2) |
579 |
uz_j(1) = eFrame_Col(3,atom2) |
580 |
uz_j(2) = eFrame_Col(6,atom2) |
581 |
uz_j(3) = eFrame_Col(9,atom2) |
582 |
#else |
583 |
ux_j(1) = eFrame(1,atom2) |
584 |
ux_j(2) = eFrame(4,atom2) |
585 |
ux_j(3) = eFrame(7,atom2) |
586 |
uy_j(1) = eFrame(2,atom2) |
587 |
uy_j(2) = eFrame(5,atom2) |
588 |
uy_j(3) = eFrame(8,atom2) |
589 |
uz_j(1) = eFrame(3,atom2) |
590 |
uz_j(2) = eFrame(6,atom2) |
591 |
uz_j(3) = eFrame(9,atom2) |
592 |
#endif |
593 |
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
594 |
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
595 |
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
596 |
endif |
597 |
|
598 |
epot = 0.0_dp |
599 |
dudx = 0.0_dp |
600 |
dudy = 0.0_dp |
601 |
dudz = 0.0_dp |
602 |
|
603 |
dudux_i = 0.0_dp |
604 |
duduy_i = 0.0_dp |
605 |
duduz_i = 0.0_dp |
606 |
|
607 |
dudux_j = 0.0_dp |
608 |
duduy_j = 0.0_dp |
609 |
duduz_j = 0.0_dp |
610 |
|
611 |
if (i_is_Charge) then |
612 |
|
613 |
if (j_is_Charge) then |
614 |
|
615 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
616 |
|
617 |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
618 |
vpair = vpair + vterm |
619 |
epot = epot + sw*vterm |
620 |
|
621 |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
622 |
|
623 |
dudx = dudx + dudr * d(1) |
624 |
dudy = dudy + dudr * d(2) |
625 |
dudz = dudz + dudr * d(3) |
626 |
|
627 |
elseif (summationMethod .eq. DAMPED_WOLF) then |
628 |
|
629 |
varERFC = derfc(dampingAlpha*rij) |
630 |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
631 |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
632 |
vpair = vpair + vterm |
633 |
epot = epot + sw*vterm |
634 |
|
635 |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
636 |
+ alphaPi*varEXP) & |
637 |
- (constERFC*rcuti2 & |
638 |
+ alphaPi*constEXP)) ) |
639 |
|
640 |
dudx = dudx + dudr * d(1) |
641 |
dudy = dudy + dudr * d(2) |
642 |
dudz = dudz + dudr * d(3) |
643 |
|
644 |
else |
645 |
|
646 |
vterm = pre11 * q_i * q_j * riji |
647 |
vpair = vpair + vterm |
648 |
epot = epot + sw*vterm |
649 |
|
650 |
dudr = - sw * vterm * riji |
651 |
|
652 |
dudx = dudx + dudr * xhat |
653 |
dudy = dudy + dudr * yhat |
654 |
dudz = dudz + dudr * zhat |
655 |
|
656 |
endif |
657 |
|
658 |
endif |
659 |
|
660 |
if (j_is_Dipole) then |
661 |
|
662 |
pref = pre12 * q_i * mu_j |
663 |
|
664 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
665 |
ri2 = riji * riji |
666 |
ri3 = ri2 * riji |
667 |
|
668 |
pref = pre12 * q_i * mu_j |
669 |
vterm = - pref * ct_j * (ri2 - rcuti2) |
670 |
vpair = vpair + vterm |
671 |
epot = epot + sw*vterm |
672 |
|
673 |
!! this has a + sign in the () because the rij vector is |
674 |
!! r_j - r_i and the charge-dipole potential takes the origin |
675 |
!! as the point dipole, which is atom j in this case. |
676 |
|
677 |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
678 |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
679 |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
680 |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
681 |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
682 |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
683 |
|
684 |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
685 |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
686 |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
687 |
|
688 |
else |
689 |
if (j_is_SplitDipole) then |
690 |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
691 |
ri = 1.0_dp / BigR |
692 |
scale = rij * ri |
693 |
else |
694 |
ri = riji |
695 |
scale = 1.0_dp |
696 |
endif |
697 |
|
698 |
ri2 = ri * ri |
699 |
ri3 = ri2 * ri |
700 |
sc2 = scale * scale |
701 |
|
702 |
pref = pre12 * q_i * mu_j |
703 |
vterm = - pref * ct_j * ri2 * scale |
704 |
vpair = vpair + vterm |
705 |
epot = epot + sw*vterm |
706 |
|
707 |
!! this has a + sign in the () because the rij vector is |
708 |
!! r_j - r_i and the charge-dipole potential takes the origin |
709 |
!! as the point dipole, which is atom j in this case. |
710 |
|
711 |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
712 |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
713 |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
714 |
|
715 |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
716 |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
717 |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
718 |
|
719 |
endif |
720 |
endif |
721 |
|
722 |
if (j_is_Quadrupole) then |
723 |
ri2 = riji * riji |
724 |
ri3 = ri2 * riji |
725 |
ri4 = ri2 * ri2 |
726 |
cx2 = cx_j * cx_j |
727 |
cy2 = cy_j * cy_j |
728 |
cz2 = cz_j * cz_j |
729 |
|
730 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
731 |
pref = pre14 * q_i / 3.0_dp |
732 |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
733 |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
734 |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
735 |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
736 |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
737 |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
738 |
vpair = vpair + ( vterm1 - vterm2 ) |
739 |
epot = epot + sw*( vterm1 - vterm2 ) |
740 |
|
741 |
dudx = dudx - (5.0_dp * & |
742 |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
743 |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
744 |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
745 |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
746 |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
747 |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
748 |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
749 |
dudy = dudy - (5.0_dp * & |
750 |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
751 |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
752 |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
753 |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
754 |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
755 |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
756 |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
757 |
dudz = dudz - (5.0_dp * & |
758 |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
759 |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
760 |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
761 |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
762 |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
763 |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
764 |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
765 |
|
766 |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
767 |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
768 |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
769 |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
770 |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
771 |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
772 |
|
773 |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
774 |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
775 |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
776 |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
777 |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
778 |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
779 |
|
780 |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
781 |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
782 |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
783 |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
784 |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
785 |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
786 |
|
787 |
else |
788 |
pref = pre14 * q_i / 3.0_dp |
789 |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
790 |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
791 |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
792 |
vpair = vpair + vterm |
793 |
epot = epot + sw*vterm |
794 |
|
795 |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
796 |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
797 |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
798 |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
799 |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
800 |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
801 |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
802 |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
803 |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
804 |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
805 |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
806 |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
807 |
|
808 |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
809 |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
810 |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
811 |
|
812 |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
813 |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
814 |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
815 |
|
816 |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
817 |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
818 |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
819 |
|
820 |
endif |
821 |
endif |
822 |
endif |
823 |
|
824 |
if (i_is_Dipole) then |
825 |
|
826 |
if (j_is_Charge) then |
827 |
|
828 |
pref = pre12 * q_j * mu_i |
829 |
|
830 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
831 |
ri2 = riji * riji |
832 |
ri3 = ri2 * riji |
833 |
|
834 |
pref = pre12 * q_j * mu_i |
835 |
vterm = pref * ct_i * (ri2 - rcuti2) |
836 |
vpair = vpair + vterm |
837 |
epot = epot + sw*vterm |
838 |
|
839 |
!! this has a + sign in the () because the rij vector is |
840 |
!! r_j - r_i and the charge-dipole potential takes the origin |
841 |
!! as the point dipole, which is atom j in this case. |
842 |
|
843 |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
844 |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
845 |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
846 |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
847 |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
848 |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
849 |
|
850 |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
851 |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
852 |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
853 |
|
854 |
else |
855 |
if (i_is_SplitDipole) then |
856 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
857 |
ri = 1.0_dp / BigR |
858 |
scale = rij * ri |
859 |
else |
860 |
ri = riji |
861 |
scale = 1.0_dp |
862 |
endif |
863 |
|
864 |
ri2 = ri * ri |
865 |
ri3 = ri2 * ri |
866 |
sc2 = scale * scale |
867 |
|
868 |
pref = pre12 * q_j * mu_i |
869 |
vterm = pref * ct_i * ri2 * scale |
870 |
vpair = vpair + vterm |
871 |
epot = epot + sw*vterm |
872 |
|
873 |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
874 |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
875 |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
876 |
|
877 |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
878 |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
879 |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
880 |
endif |
881 |
endif |
882 |
|
883 |
if (j_is_Dipole) then |
884 |
|
885 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
886 |
ri2 = riji * riji |
887 |
ri3 = ri2 * riji |
888 |
ri4 = ri2 * ri2 |
889 |
|
890 |
pref = pre22 * mu_i * mu_j |
891 |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
892 |
vpair = vpair + vterm |
893 |
epot = epot + sw*vterm |
894 |
|
895 |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
896 |
|
897 |
dudx = dudx + sw*pref*3.0d0*ri4 & |
898 |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
899 |
- sw*pref*3.0d0*rcuti4 & |
900 |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
901 |
dudy = dudy + sw*pref*3.0d0*ri4 & |
902 |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
903 |
- sw*pref*3.0d0*rcuti4 & |
904 |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
905 |
dudz = dudz + sw*pref*3.0d0*ri4 & |
906 |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
907 |
- sw*pref*3.0d0*rcuti4 & |
908 |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
909 |
|
910 |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
911 |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
912 |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
913 |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
914 |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
915 |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
916 |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
917 |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
918 |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
919 |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
920 |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
921 |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
922 |
|
923 |
else |
924 |
if (i_is_SplitDipole) then |
925 |
if (j_is_SplitDipole) then |
926 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
927 |
else |
928 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
929 |
endif |
930 |
ri = 1.0_dp / BigR |
931 |
scale = rij * ri |
932 |
else |
933 |
if (j_is_SplitDipole) then |
934 |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
935 |
ri = 1.0_dp / BigR |
936 |
scale = rij * ri |
937 |
else |
938 |
ri = riji |
939 |
scale = 1.0_dp |
940 |
endif |
941 |
endif |
942 |
|
943 |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
944 |
|
945 |
ri2 = ri * ri |
946 |
ri3 = ri2 * ri |
947 |
ri4 = ri2 * ri2 |
948 |
sc2 = scale * scale |
949 |
|
950 |
pref = pre22 * mu_i * mu_j |
951 |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
952 |
vpair = vpair + vterm |
953 |
epot = epot + sw*vterm |
954 |
|
955 |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
956 |
|
957 |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
958 |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
959 |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
960 |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
961 |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
962 |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
963 |
|
964 |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
965 |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
966 |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
967 |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
968 |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
969 |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
970 |
|
971 |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
972 |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
973 |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
974 |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
975 |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
976 |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
977 |
endif |
978 |
endif |
979 |
endif |
980 |
|
981 |
if (i_is_Quadrupole) then |
982 |
if (j_is_Charge) then |
983 |
|
984 |
ri2 = riji * riji |
985 |
ri3 = ri2 * riji |
986 |
ri4 = ri2 * ri2 |
987 |
cx2 = cx_i * cx_i |
988 |
cy2 = cy_i * cy_i |
989 |
cz2 = cz_i * cz_i |
990 |
|
991 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
992 |
pref = pre14 * q_j / 3.0_dp |
993 |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
994 |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
995 |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
996 |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
997 |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
998 |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
999 |
vpair = vpair + ( vterm1 - vterm2 ) |
1000 |
epot = epot + sw*( vterm1 - vterm2 ) |
1001 |
|
1002 |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1003 |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1004 |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1005 |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1006 |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1007 |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1008 |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1009 |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1010 |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1011 |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1012 |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1013 |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1014 |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1015 |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1016 |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1017 |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1018 |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1019 |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1020 |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1021 |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1022 |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1023 |
|
1024 |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1025 |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1026 |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1027 |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1028 |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1029 |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1030 |
|
1031 |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1032 |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1033 |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1034 |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1035 |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1036 |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1037 |
|
1038 |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1039 |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1040 |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1041 |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1042 |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1043 |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1044 |
|
1045 |
else |
1046 |
pref = pre14 * q_j / 3.0_dp |
1047 |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1048 |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1049 |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1050 |
vpair = vpair + vterm |
1051 |
epot = epot + sw*vterm |
1052 |
|
1053 |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1054 |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1055 |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1056 |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1057 |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1058 |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1059 |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1060 |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1061 |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1062 |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1063 |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1064 |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1065 |
|
1066 |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1067 |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1068 |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1069 |
|
1070 |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1071 |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1072 |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1073 |
|
1074 |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1075 |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1076 |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1077 |
endif |
1078 |
endif |
1079 |
endif |
1080 |
|
1081 |
|
1082 |
if (do_pot) then |
1083 |
#ifdef IS_MPI |
1084 |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1085 |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1086 |
#else |
1087 |
pot = pot + epot |
1088 |
#endif |
1089 |
endif |
1090 |
|
1091 |
#ifdef IS_MPI |
1092 |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
1093 |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
1094 |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
1095 |
|
1096 |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
1097 |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
1098 |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
1099 |
|
1100 |
if (i_is_Dipole .or. i_is_Quadrupole) then |
1101 |
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1102 |
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1103 |
t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1104 |
endif |
1105 |
if (i_is_Quadrupole) then |
1106 |
t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
1107 |
t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
1108 |
t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
1109 |
|
1110 |
t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
1111 |
t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
1112 |
t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
1113 |
endif |
1114 |
|
1115 |
if (j_is_Dipole .or. j_is_Quadrupole) then |
1116 |
t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1117 |
t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1118 |
t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1119 |
endif |
1120 |
if (j_is_Quadrupole) then |
1121 |
t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
1122 |
t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
1123 |
t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
1124 |
|
1125 |
t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
1126 |
t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
1127 |
t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
1128 |
endif |
1129 |
|
1130 |
#else |
1131 |
f(1,atom1) = f(1,atom1) + dudx |
1132 |
f(2,atom1) = f(2,atom1) + dudy |
1133 |
f(3,atom1) = f(3,atom1) + dudz |
1134 |
|
1135 |
f(1,atom2) = f(1,atom2) - dudx |
1136 |
f(2,atom2) = f(2,atom2) - dudy |
1137 |
f(3,atom2) = f(3,atom2) - dudz |
1138 |
|
1139 |
if (i_is_Dipole .or. i_is_Quadrupole) then |
1140 |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1141 |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1142 |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1143 |
endif |
1144 |
if (i_is_Quadrupole) then |
1145 |
t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
1146 |
t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
1147 |
t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
1148 |
|
1149 |
t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
1150 |
t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
1151 |
t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
1152 |
endif |
1153 |
|
1154 |
if (j_is_Dipole .or. j_is_Quadrupole) then |
1155 |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1156 |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1157 |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1158 |
endif |
1159 |
if (j_is_Quadrupole) then |
1160 |
t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
1161 |
t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
1162 |
t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
1163 |
|
1164 |
t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
1165 |
t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
1166 |
t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
1167 |
endif |
1168 |
|
1169 |
#endif |
1170 |
|
1171 |
#ifdef IS_MPI |
1172 |
id1 = AtomRowToGlobal(atom1) |
1173 |
id2 = AtomColToGlobal(atom2) |
1174 |
#else |
1175 |
id1 = atom1 |
1176 |
id2 = atom2 |
1177 |
#endif |
1178 |
|
1179 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1180 |
|
1181 |
fpair(1) = fpair(1) + dudx |
1182 |
fpair(2) = fpair(2) + dudy |
1183 |
fpair(3) = fpair(3) + dudz |
1184 |
|
1185 |
endif |
1186 |
|
1187 |
return |
1188 |
end subroutine doElectrostaticPair |
1189 |
|
1190 |
!! calculates the switching functions and their derivatives for a given |
1191 |
subroutine calc_switch(r, mu, scale, dscale) |
1192 |
|
1193 |
real (kind=dp), intent(in) :: r, mu |
1194 |
real (kind=dp), intent(inout) :: scale, dscale |
1195 |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
1196 |
|
1197 |
! distances must be in angstroms |
1198 |
rl = 2.75d0 |
1199 |
ru = 3.75d0 |
1200 |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
1201 |
minRatio = mulow / (mu*mu) |
1202 |
scaleVal = 1.0d0 - minRatio |
1203 |
|
1204 |
if (r.lt.rl) then |
1205 |
scale = minRatio |
1206 |
dscale = 0.0d0 |
1207 |
elseif (r.gt.ru) then |
1208 |
scale = 1.0d0 |
1209 |
dscale = 0.0d0 |
1210 |
else |
1211 |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
1212 |
/ ((ru - rl)**3) |
1213 |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
1214 |
endif |
1215 |
|
1216 |
return |
1217 |
end subroutine calc_switch |
1218 |
|
1219 |
subroutine destroyElectrostaticTypes() |
1220 |
|
1221 |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1222 |
|
1223 |
end subroutine destroyElectrostaticTypes |
1224 |
|
1225 |
end module electrostatic_module |