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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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#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 |
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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 |
| 364 |
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 checkSummationMethod() |
| 370 |
|
| 371 |
if (.not.haveDefaultCutoff) then |
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call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 373 |
endif |
| 374 |
|
| 375 |
rcuti = 1.0d0 / defaultCutoff |
| 376 |
rcuti2 = rcuti*rcuti |
| 377 |
rcuti3 = rcuti2*rcuti |
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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 |
|
| 452 |
if (.not.allocated(ElectrostaticMap)) then |
| 453 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
| 454 |
return |
| 455 |
end if |
| 456 |
|
| 457 |
if (.not.summationMethodChecked) then |
| 458 |
call checkSummationMethod() |
| 459 |
|
| 460 |
endif |
| 461 |
|
| 462 |
|
| 463 |
#ifdef IS_MPI |
| 464 |
me1 = atid_Row(atom1) |
| 465 |
me2 = atid_Col(atom2) |
| 466 |
#else |
| 467 |
me1 = atid(atom1) |
| 468 |
me2 = atid(atom2) |
| 469 |
#endif |
| 470 |
|
| 471 |
!! some variables we'll need independent of electrostatic type: |
| 472 |
|
| 473 |
riji = 1.0d0 / rij |
| 474 |
|
| 475 |
xhat = d(1) * riji |
| 476 |
yhat = d(2) * riji |
| 477 |
zhat = d(3) * riji |
| 478 |
|
| 479 |
!! logicals |
| 480 |
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
| 481 |
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
| 482 |
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
| 483 |
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
| 484 |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
| 485 |
|
| 486 |
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
| 487 |
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
| 488 |
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
| 489 |
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
| 490 |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
| 491 |
|
| 492 |
if (i_is_Charge) then |
| 493 |
q_i = ElectrostaticMap(me1)%charge |
| 494 |
endif |
| 495 |
|
| 496 |
if (i_is_Dipole) then |
| 497 |
mu_i = ElectrostaticMap(me1)%dipole_moment |
| 498 |
#ifdef IS_MPI |
| 499 |
uz_i(1) = eFrame_Row(3,atom1) |
| 500 |
uz_i(2) = eFrame_Row(6,atom1) |
| 501 |
uz_i(3) = eFrame_Row(9,atom1) |
| 502 |
#else |
| 503 |
uz_i(1) = eFrame(3,atom1) |
| 504 |
uz_i(2) = eFrame(6,atom1) |
| 505 |
uz_i(3) = eFrame(9,atom1) |
| 506 |
#endif |
| 507 |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 508 |
|
| 509 |
if (i_is_SplitDipole) then |
| 510 |
d_i = ElectrostaticMap(me1)%split_dipole_distance |
| 511 |
endif |
| 512 |
|
| 513 |
endif |
| 514 |
|
| 515 |
if (i_is_Quadrupole) then |
| 516 |
qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1) |
| 517 |
qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2) |
| 518 |
qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3) |
| 519 |
#ifdef IS_MPI |
| 520 |
ux_i(1) = eFrame_Row(1,atom1) |
| 521 |
ux_i(2) = eFrame_Row(4,atom1) |
| 522 |
ux_i(3) = eFrame_Row(7,atom1) |
| 523 |
uy_i(1) = eFrame_Row(2,atom1) |
| 524 |
uy_i(2) = eFrame_Row(5,atom1) |
| 525 |
uy_i(3) = eFrame_Row(8,atom1) |
| 526 |
uz_i(1) = eFrame_Row(3,atom1) |
| 527 |
uz_i(2) = eFrame_Row(6,atom1) |
| 528 |
uz_i(3) = eFrame_Row(9,atom1) |
| 529 |
#else |
| 530 |
ux_i(1) = eFrame(1,atom1) |
| 531 |
ux_i(2) = eFrame(4,atom1) |
| 532 |
ux_i(3) = eFrame(7,atom1) |
| 533 |
uy_i(1) = eFrame(2,atom1) |
| 534 |
uy_i(2) = eFrame(5,atom1) |
| 535 |
uy_i(3) = eFrame(8,atom1) |
| 536 |
uz_i(1) = eFrame(3,atom1) |
| 537 |
uz_i(2) = eFrame(6,atom1) |
| 538 |
uz_i(3) = eFrame(9,atom1) |
| 539 |
#endif |
| 540 |
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
| 541 |
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
| 542 |
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 543 |
endif |
| 544 |
|
| 545 |
if (j_is_Charge) then |
| 546 |
q_j = ElectrostaticMap(me2)%charge |
| 547 |
endif |
| 548 |
|
| 549 |
if (j_is_Dipole) then |
| 550 |
mu_j = ElectrostaticMap(me2)%dipole_moment |
| 551 |
#ifdef IS_MPI |
| 552 |
uz_j(1) = eFrame_Col(3,atom2) |
| 553 |
uz_j(2) = eFrame_Col(6,atom2) |
| 554 |
uz_j(3) = eFrame_Col(9,atom2) |
| 555 |
#else |
| 556 |
uz_j(1) = eFrame(3,atom2) |
| 557 |
uz_j(2) = eFrame(6,atom2) |
| 558 |
uz_j(3) = eFrame(9,atom2) |
| 559 |
#endif |
| 560 |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 561 |
|
| 562 |
if (j_is_SplitDipole) then |
| 563 |
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 564 |
endif |
| 565 |
endif |
| 566 |
|
| 567 |
if (j_is_Quadrupole) then |
| 568 |
qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1) |
| 569 |
qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2) |
| 570 |
qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3) |
| 571 |
#ifdef IS_MPI |
| 572 |
ux_j(1) = eFrame_Col(1,atom2) |
| 573 |
ux_j(2) = eFrame_Col(4,atom2) |
| 574 |
ux_j(3) = eFrame_Col(7,atom2) |
| 575 |
uy_j(1) = eFrame_Col(2,atom2) |
| 576 |
uy_j(2) = eFrame_Col(5,atom2) |
| 577 |
uy_j(3) = eFrame_Col(8,atom2) |
| 578 |
uz_j(1) = eFrame_Col(3,atom2) |
| 579 |
uz_j(2) = eFrame_Col(6,atom2) |
| 580 |
uz_j(3) = eFrame_Col(9,atom2) |
| 581 |
#else |
| 582 |
ux_j(1) = eFrame(1,atom2) |
| 583 |
ux_j(2) = eFrame(4,atom2) |
| 584 |
ux_j(3) = eFrame(7,atom2) |
| 585 |
uy_j(1) = eFrame(2,atom2) |
| 586 |
uy_j(2) = eFrame(5,atom2) |
| 587 |
uy_j(3) = eFrame(8,atom2) |
| 588 |
uz_j(1) = eFrame(3,atom2) |
| 589 |
uz_j(2) = eFrame(6,atom2) |
| 590 |
uz_j(3) = eFrame(9,atom2) |
| 591 |
#endif |
| 592 |
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
| 593 |
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 594 |
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 595 |
endif |
| 596 |
|
| 597 |
epot = 0.0_dp |
| 598 |
dudx = 0.0_dp |
| 599 |
dudy = 0.0_dp |
| 600 |
dudz = 0.0_dp |
| 601 |
|
| 602 |
dudux_i = 0.0_dp |
| 603 |
duduy_i = 0.0_dp |
| 604 |
duduz_i = 0.0_dp |
| 605 |
|
| 606 |
dudux_j = 0.0_dp |
| 607 |
duduy_j = 0.0_dp |
| 608 |
duduz_j = 0.0_dp |
| 609 |
|
| 610 |
if (i_is_Charge) then |
| 611 |
|
| 612 |
if (j_is_Charge) then |
| 613 |
|
| 614 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 615 |
|
| 616 |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
| 617 |
vpair = vpair + vterm |
| 618 |
epot = epot + sw*vterm |
| 619 |
|
| 620 |
dudr = -sw*pre11*q_i*q_j * (riji*riji*riji - rcuti2*rcuti) |
| 621 |
|
| 622 |
dudx = dudx + dudr * d(1) |
| 623 |
dudy = dudy + dudr * d(2) |
| 624 |
dudz = dudz + dudr * d(3) |
| 625 |
|
| 626 |
elseif (summationMethod .eq. DAMPED_WOLF) then |
| 627 |
|
| 628 |
varERFC = derfc(dampingAlpha*rij) |
| 629 |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
| 630 |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
| 631 |
vpair = vpair + vterm |
| 632 |
epot = epot + sw*vterm |
| 633 |
|
| 634 |
dudr = -sw*pre11*q_i*q_j * ( riji*(varERFC*riji*riji & |
| 635 |
+ alphaPi*varEXP) & |
| 636 |
- rcuti*(constERFC*rcuti2 & |
| 637 |
+ alphaPi*constEXP) ) |
| 638 |
|
| 639 |
dudx = dudx + dudr * d(1) |
| 640 |
dudy = dudy + dudr * d(2) |
| 641 |
dudz = dudz + dudr * d(3) |
| 642 |
|
| 643 |
else |
| 644 |
|
| 645 |
vterm = pre11 * q_i * q_j * riji |
| 646 |
vpair = vpair + vterm |
| 647 |
epot = epot + sw*vterm |
| 648 |
|
| 649 |
dudr = - sw * vterm * riji |
| 650 |
|
| 651 |
dudx = dudx + dudr * xhat |
| 652 |
dudy = dudy + dudr * yhat |
| 653 |
dudz = dudz + dudr * zhat |
| 654 |
|
| 655 |
endif |
| 656 |
|
| 657 |
endif |
| 658 |
|
| 659 |
if (j_is_Dipole) then |
| 660 |
|
| 661 |
pref = pre12 * q_i * mu_j |
| 662 |
|
| 663 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 664 |
ri2 = riji * riji |
| 665 |
ri3 = ri2 * riji |
| 666 |
|
| 667 |
pref = pre12 * q_i * mu_j |
| 668 |
vterm = - pref * ct_j * (ri2 - rcuti2) |
| 669 |
vpair = vpair + vterm |
| 670 |
epot = epot + sw*vterm |
| 671 |
|
| 672 |
!! this has a + sign in the () because the rij vector is |
| 673 |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 674 |
!! as the point dipole, which is atom j in this case. |
| 675 |
|
| 676 |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
| 677 |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
| 678 |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
| 679 |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
| 680 |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
| 681 |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
| 682 |
|
| 683 |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
| 684 |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
| 685 |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
| 686 |
|
| 687 |
else |
| 688 |
if (j_is_SplitDipole) then |
| 689 |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 690 |
ri = 1.0_dp / BigR |
| 691 |
scale = rij * ri |
| 692 |
else |
| 693 |
ri = riji |
| 694 |
scale = 1.0_dp |
| 695 |
endif |
| 696 |
|
| 697 |
ri2 = ri * ri |
| 698 |
ri3 = ri2 * ri |
| 699 |
sc2 = scale * scale |
| 700 |
|
| 701 |
pref = pre12 * q_i * mu_j |
| 702 |
vterm = - pref * ct_j * ri2 * scale |
| 703 |
vpair = vpair + vterm |
| 704 |
epot = epot + sw*vterm |
| 705 |
|
| 706 |
!! this has a + sign in the () because the rij vector is |
| 707 |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 708 |
!! as the point dipole, which is atom j in this case. |
| 709 |
|
| 710 |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 711 |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 712 |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 713 |
|
| 714 |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
| 715 |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
| 716 |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
| 717 |
|
| 718 |
endif |
| 719 |
endif |
| 720 |
|
| 721 |
if (j_is_Quadrupole) then |
| 722 |
ri2 = riji * riji |
| 723 |
ri3 = ri2 * riji |
| 724 |
ri4 = ri2 * ri2 |
| 725 |
cx2 = cx_j * cx_j |
| 726 |
cy2 = cy_j * cy_j |
| 727 |
cz2 = cz_j * cz_j |
| 728 |
|
| 729 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 730 |
pref = pre14 * q_i / 3.0_dp |
| 731 |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 732 |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 733 |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 734 |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 735 |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 736 |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 737 |
vpair = vpair + ( vterm1 - vterm2 ) |
| 738 |
epot = epot + sw*( vterm1 - vterm2 ) |
| 739 |
|
| 740 |
dudx = dudx - (5.0_dp * & |
| 741 |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
| 742 |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
| 743 |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
| 744 |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
| 745 |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
| 746 |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
| 747 |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
| 748 |
dudy = dudy - (5.0_dp * & |
| 749 |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
| 750 |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
| 751 |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
| 752 |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
| 753 |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
| 754 |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
| 755 |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
| 756 |
dudz = dudz - (5.0_dp * & |
| 757 |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
| 758 |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
| 759 |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
| 760 |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
| 761 |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
| 762 |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
| 763 |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
| 764 |
|
| 765 |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
| 766 |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
| 767 |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
| 768 |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
| 769 |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
| 770 |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
| 771 |
|
| 772 |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
| 773 |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
| 774 |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
| 775 |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
| 776 |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
| 777 |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
| 778 |
|
| 779 |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
| 780 |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
| 781 |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
| 782 |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
| 783 |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
| 784 |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
| 785 |
|
| 786 |
else |
| 787 |
pref = pre14 * q_i / 3.0_dp |
| 788 |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 789 |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 790 |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 791 |
vpair = vpair + vterm |
| 792 |
epot = epot + sw*vterm |
| 793 |
|
| 794 |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
| 795 |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 796 |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 797 |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 798 |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
| 799 |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 800 |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 801 |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 802 |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
| 803 |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 804 |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 805 |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 806 |
|
| 807 |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
| 808 |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
| 809 |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
| 810 |
|
| 811 |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
| 812 |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
| 813 |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
| 814 |
|
| 815 |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
| 816 |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
| 817 |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
| 818 |
|
| 819 |
endif |
| 820 |
endif |
| 821 |
endif |
| 822 |
|
| 823 |
if (i_is_Dipole) then |
| 824 |
|
| 825 |
if (j_is_Charge) then |
| 826 |
|
| 827 |
pref = pre12 * q_j * mu_i |
| 828 |
|
| 829 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 830 |
ri2 = riji * riji |
| 831 |
ri3 = ri2 * riji |
| 832 |
|
| 833 |
pref = pre12 * q_j * mu_i |
| 834 |
vterm = pref * ct_i * (ri2 - rcuti2) |
| 835 |
vpair = vpair + vterm |
| 836 |
epot = epot + sw*vterm |
| 837 |
|
| 838 |
!! this has a + sign in the () because the rij vector is |
| 839 |
!! r_j - r_i and the charge-dipole potential takes the origin |
| 840 |
!! as the point dipole, which is atom j in this case. |
| 841 |
|
| 842 |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
| 843 |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
| 844 |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
| 845 |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
| 846 |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
| 847 |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
| 848 |
|
| 849 |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
| 850 |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
| 851 |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
| 852 |
|
| 853 |
else |
| 854 |
if (i_is_SplitDipole) then |
| 855 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 856 |
ri = 1.0_dp / BigR |
| 857 |
scale = rij * ri |
| 858 |
else |
| 859 |
ri = riji |
| 860 |
scale = 1.0_dp |
| 861 |
endif |
| 862 |
|
| 863 |
ri2 = ri * ri |
| 864 |
ri3 = ri2 * ri |
| 865 |
sc2 = scale * scale |
| 866 |
|
| 867 |
pref = pre12 * q_j * mu_i |
| 868 |
vterm = pref * ct_i * ri2 * scale |
| 869 |
vpair = vpair + vterm |
| 870 |
epot = epot + sw*vterm |
| 871 |
|
| 872 |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
| 873 |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
| 874 |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
| 875 |
|
| 876 |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
| 877 |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
| 878 |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
| 879 |
endif |
| 880 |
endif |
| 881 |
|
| 882 |
if (j_is_Dipole) then |
| 883 |
|
| 884 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 885 |
ri2 = riji * riji |
| 886 |
ri3 = ri2 * riji |
| 887 |
ri4 = ri2 * ri2 |
| 888 |
|
| 889 |
pref = pre22 * mu_i * mu_j |
| 890 |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
| 891 |
vpair = vpair + vterm |
| 892 |
epot = epot + sw*vterm |
| 893 |
|
| 894 |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
| 895 |
|
| 896 |
dudx = dudx + sw*pref*3.0d0*ri4 & |
| 897 |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
| 898 |
- sw*pref*3.0d0*rcuti4 & |
| 899 |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 900 |
dudy = dudy + sw*pref*3.0d0*ri4 & |
| 901 |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
| 902 |
- sw*pref*3.0d0*rcuti4 & |
| 903 |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 904 |
dudz = dudz + sw*pref*3.0d0*ri4 & |
| 905 |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
| 906 |
- sw*pref*3.0d0*rcuti4 & |
| 907 |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 908 |
|
| 909 |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
| 910 |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
| 911 |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
| 912 |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
| 913 |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
| 914 |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
| 915 |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
| 916 |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
| 917 |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
| 918 |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
| 919 |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
| 920 |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
| 921 |
|
| 922 |
else |
| 923 |
if (i_is_SplitDipole) then |
| 924 |
if (j_is_SplitDipole) then |
| 925 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
| 926 |
else |
| 927 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 928 |
endif |
| 929 |
ri = 1.0_dp / BigR |
| 930 |
scale = rij * ri |
| 931 |
else |
| 932 |
if (j_is_SplitDipole) then |
| 933 |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 934 |
ri = 1.0_dp / BigR |
| 935 |
scale = rij * ri |
| 936 |
else |
| 937 |
ri = riji |
| 938 |
scale = 1.0_dp |
| 939 |
endif |
| 940 |
endif |
| 941 |
|
| 942 |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 943 |
|
| 944 |
ri2 = ri * ri |
| 945 |
ri3 = ri2 * ri |
| 946 |
ri4 = ri2 * ri2 |
| 947 |
sc2 = scale * scale |
| 948 |
|
| 949 |
pref = pre22 * mu_i * mu_j |
| 950 |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 951 |
vpair = vpair + vterm |
| 952 |
epot = epot + sw*vterm |
| 953 |
|
| 954 |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 955 |
|
| 956 |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
| 957 |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 958 |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
| 959 |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 960 |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
| 961 |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 962 |
|
| 963 |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
| 964 |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 965 |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
| 966 |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 967 |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
| 968 |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 969 |
|
| 970 |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
| 971 |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 972 |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
| 973 |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 974 |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
| 975 |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 976 |
endif |
| 977 |
endif |
| 978 |
endif |
| 979 |
|
| 980 |
if (i_is_Quadrupole) then |
| 981 |
if (j_is_Charge) then |
| 982 |
|
| 983 |
ri2 = riji * riji |
| 984 |
ri3 = ri2 * riji |
| 985 |
ri4 = ri2 * ri2 |
| 986 |
cx2 = cx_i * cx_i |
| 987 |
cy2 = cy_i * cy_i |
| 988 |
cz2 = cz_i * cz_i |
| 989 |
|
| 990 |
if (summationMethod .eq. UNDAMPED_WOLF) then |
| 991 |
pref = pre14 * q_j / 3.0_dp |
| 992 |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 993 |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 994 |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 995 |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 996 |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 997 |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
| 998 |
vpair = vpair + ( vterm1 - vterm2 ) |
| 999 |
epot = epot + sw*( vterm1 - vterm2 ) |
| 1000 |
|
| 1001 |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
| 1002 |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
| 1003 |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
| 1004 |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
| 1005 |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
| 1006 |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
| 1007 |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
| 1008 |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
| 1009 |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
| 1010 |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
| 1011 |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
| 1012 |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
| 1013 |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
| 1014 |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
| 1015 |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
| 1016 |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
| 1017 |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
| 1018 |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
| 1019 |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
| 1020 |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
| 1021 |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
| 1022 |
|
| 1023 |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
| 1024 |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
| 1025 |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
| 1026 |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
| 1027 |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
| 1028 |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
| 1029 |
|
| 1030 |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
| 1031 |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
| 1032 |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
| 1033 |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
| 1034 |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
| 1035 |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
| 1036 |
|
| 1037 |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
| 1038 |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
| 1039 |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
| 1040 |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
| 1041 |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
| 1042 |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
| 1043 |
|
| 1044 |
else |
| 1045 |
pref = pre14 * q_j / 3.0_dp |
| 1046 |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 1047 |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 1048 |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 1049 |
vpair = vpair + vterm |
| 1050 |
epot = epot + sw*vterm |
| 1051 |
|
| 1052 |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
| 1053 |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 1054 |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 1055 |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 1056 |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
| 1057 |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 1058 |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 1059 |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 1060 |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
| 1061 |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 1062 |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 1063 |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
| 1064 |
|
| 1065 |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
| 1066 |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
| 1067 |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
| 1068 |
|
| 1069 |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
| 1070 |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
| 1071 |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
| 1072 |
|
| 1073 |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
| 1074 |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
| 1075 |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
| 1076 |
endif |
| 1077 |
endif |
| 1078 |
endif |
| 1079 |
|
| 1080 |
|
| 1081 |
if (do_pot) then |
| 1082 |
#ifdef IS_MPI |
| 1083 |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
| 1084 |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
| 1085 |
#else |
| 1086 |
pot = pot + epot |
| 1087 |
#endif |
| 1088 |
endif |
| 1089 |
|
| 1090 |
#ifdef IS_MPI |
| 1091 |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 1092 |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 1093 |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 1094 |
|
| 1095 |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 1096 |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 1097 |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 1098 |
|
| 1099 |
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 1100 |
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1101 |
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1102 |
t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 1103 |
endif |
| 1104 |
if (i_is_Quadrupole) then |
| 1105 |
t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
| 1106 |
t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
| 1107 |
t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
| 1108 |
|
| 1109 |
t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
| 1110 |
t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
| 1111 |
t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
| 1112 |
endif |
| 1113 |
|
| 1114 |
if (j_is_Dipole .or. j_is_Quadrupole) then |
| 1115 |
t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 1116 |
t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 1117 |
t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 1118 |
endif |
| 1119 |
if (j_is_Quadrupole) then |
| 1120 |
t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
| 1121 |
t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
| 1122 |
t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
| 1123 |
|
| 1124 |
t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
| 1125 |
t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
| 1126 |
t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
| 1127 |
endif |
| 1128 |
|
| 1129 |
#else |
| 1130 |
f(1,atom1) = f(1,atom1) + dudx |
| 1131 |
f(2,atom1) = f(2,atom1) + dudy |
| 1132 |
f(3,atom1) = f(3,atom1) + dudz |
| 1133 |
|
| 1134 |
f(1,atom2) = f(1,atom2) - dudx |
| 1135 |
f(2,atom2) = f(2,atom2) - dudy |
| 1136 |
f(3,atom2) = f(3,atom2) - dudz |
| 1137 |
|
| 1138 |
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 1139 |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1140 |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1141 |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 1142 |
endif |
| 1143 |
if (i_is_Quadrupole) then |
| 1144 |
t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
| 1145 |
t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
| 1146 |
t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
| 1147 |
|
| 1148 |
t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
| 1149 |
t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
| 1150 |
t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
| 1151 |
endif |
| 1152 |
|
| 1153 |
if (j_is_Dipole .or. j_is_Quadrupole) then |
| 1154 |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 1155 |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 1156 |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 1157 |
endif |
| 1158 |
if (j_is_Quadrupole) then |
| 1159 |
t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
| 1160 |
t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
| 1161 |
t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
| 1162 |
|
| 1163 |
t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
| 1164 |
t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
| 1165 |
t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
| 1166 |
endif |
| 1167 |
|
| 1168 |
#endif |
| 1169 |
|
| 1170 |
#ifdef IS_MPI |
| 1171 |
id1 = AtomRowToGlobal(atom1) |
| 1172 |
id2 = AtomColToGlobal(atom2) |
| 1173 |
#else |
| 1174 |
id1 = atom1 |
| 1175 |
id2 = atom2 |
| 1176 |
#endif |
| 1177 |
|
| 1178 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 1179 |
|
| 1180 |
fpair(1) = fpair(1) + dudx |
| 1181 |
fpair(2) = fpair(2) + dudy |
| 1182 |
fpair(3) = fpair(3) + dudz |
| 1183 |
|
| 1184 |
endif |
| 1185 |
|
| 1186 |
return |
| 1187 |
end subroutine doElectrostaticPair |
| 1188 |
|
| 1189 |
!! calculates the switching functions and their derivatives for a given |
| 1190 |
subroutine calc_switch(r, mu, scale, dscale) |
| 1191 |
|
| 1192 |
real (kind=dp), intent(in) :: r, mu |
| 1193 |
real (kind=dp), intent(inout) :: scale, dscale |
| 1194 |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
| 1195 |
|
| 1196 |
! distances must be in angstroms |
| 1197 |
rl = 2.75d0 |
| 1198 |
ru = 3.75d0 |
| 1199 |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
| 1200 |
minRatio = mulow / (mu*mu) |
| 1201 |
scaleVal = 1.0d0 - minRatio |
| 1202 |
|
| 1203 |
if (r.lt.rl) then |
| 1204 |
scale = minRatio |
| 1205 |
dscale = 0.0d0 |
| 1206 |
elseif (r.gt.ru) then |
| 1207 |
scale = 1.0d0 |
| 1208 |
dscale = 0.0d0 |
| 1209 |
else |
| 1210 |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
| 1211 |
/ ((ru - rl)**3) |
| 1212 |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
| 1213 |
endif |
| 1214 |
|
| 1215 |
return |
| 1216 |
end subroutine calc_switch |
| 1217 |
|
| 1218 |
subroutine destroyElectrostaticTypes() |
| 1219 |
|
| 1220 |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
| 1221 |
|
| 1222 |
end subroutine destroyElectrostaticTypes |
| 1223 |
|
| 1224 |
end module electrostatic_module |
