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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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use interpolation |
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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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|
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
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|
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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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real(kind=dp), parameter :: zero = 0.0_dp |
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|
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!! number of points for electrostatic splines |
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integer, parameter :: np = 100 |
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|
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!! variables to handle different summation methods for long-range |
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!! electrostatics: |
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integer, save :: summationMethod = NONE |
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integer, save :: screeningMethod = UNDAMPED |
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logical, save :: summationMethodChecked = .false. |
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real(kind=DP), save :: defaultCutoff = 0.0_DP |
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real(kind=DP), save :: defaultCutoff2 = 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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real(kind=DP), save :: alpha2 = 0.0_DP |
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logical, save :: haveDampingAlpha = .false. |
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real(kind=DP), save :: dielectric = 1.0_DP |
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logical, save :: haveDielectric = .false. |
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real(kind=DP), save :: constEXP = 0.0_DP |
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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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real(kind=dp), save :: rrf = 1.0_DP |
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real(kind=dp), save :: rt = 1.0_DP |
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real(kind=dp), save :: rrfsq = 1.0_DP |
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real(kind=dp), save :: preRF = 0.0_DP |
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real(kind=dp), save :: preRF2 = 0.0_DP |
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real(kind=dp), save :: f0 = 1.0_DP |
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real(kind=dp), save :: f1 = 1.0_DP |
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real(kind=dp), save :: f2 = 0.0_DP |
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real(kind=dp), save :: f3 = 0.0_DP |
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real(kind=dp), save :: f4 = 0.0_DP |
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real(kind=dp), save :: f0c = 1.0_DP |
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real(kind=dp), save :: f1c = 1.0_DP |
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real(kind=dp), save :: f2c = 0.0_DP |
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real(kind=dp), save :: f3c = 0.0_DP |
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real(kind=dp), save :: f4c = 0.0_DP |
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real(kind=dp), save :: df0 = 0.0_DP |
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type(cubicSpline), save :: f0spline |
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logical, save :: haveElectroSpline = .false. |
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real(kind=dp), save :: one_third = 1.0_DP / 3.0_DP |
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|
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#if defined(__IFC) || defined(__PGI) |
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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 :: setScreeningMethod |
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public :: setElectrostaticCutoffRadius |
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public :: setDampingAlpha |
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public :: setReactionFieldDielectric |
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public :: buildElectroSpline |
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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 :: destroyElectrostaticTypes |
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public :: self_self |
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public :: rf_self_excludes |
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|
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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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logical, save :: hasElectrostaticMap |
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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 |
173 |
|
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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 setScreeningMethod(the_SM) |
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integer, intent(in) :: the_SM |
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screeningMethod = the_SM |
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end subroutine setScreeningMethod |
182 |
|
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subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
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real(kind=dp), intent(in) :: thisRcut |
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real(kind=dp), intent(in) :: thisRsw |
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defaultCutoff = thisRcut |
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defaultCutoff2 = defaultCutoff*defaultCutoff |
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rrf = defaultCutoff |
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rt = thisRsw |
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haveDefaultCutoff = .true. |
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end subroutine setElectrostaticCutoffRadius |
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|
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subroutine setDampingAlpha(thisAlpha) |
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real(kind=dp), intent(in) :: thisAlpha |
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dampingAlpha = thisAlpha |
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alpha2 = dampingAlpha*dampingAlpha |
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haveDampingAlpha = .true. |
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end subroutine setDampingAlpha |
199 |
|
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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 buildElectroSpline() |
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real( kind = dp ), dimension(np) :: xvals, yvals |
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real( kind = dp ) :: dx, rmin, rval |
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integer :: i |
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|
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rmin = 0.0_dp |
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|
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dx = (defaultCutoff-rmin) / dble(np-1) |
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|
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do i = 1, np |
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rval = rmin + dble(i-1)*dx |
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xvals(i) = rval |
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yvals(i) = derfc(dampingAlpha*rval) |
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enddo |
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|
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call newSpline(f0spline, xvals, yvals, .true.) |
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|
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haveElectroSpline = .true. |
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end subroutine buildElectroSpline |
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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) |
240 |
|
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!! Be simple-minded and assume that we need an ElectrostaticMap that |
242 |
!! is the same size as the total number of atom types |
243 |
|
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if (.not.allocated(ElectrostaticMap)) then |
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|
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nAtypes = getSize(atypes) |
247 |
|
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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 |
252 |
|
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allocate(ElectrostaticMap(nAtypes)) |
254 |
|
255 |
end if |
256 |
|
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if (myATID .gt. size(ElectrostaticMap)) then |
258 |
status = -1 |
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return |
260 |
endif |
261 |
|
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! set the values for ElectrostaticMap for this atom type: |
263 |
|
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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 |
269 |
ElectrostaticMap(myATID)%is_Tap = is_Tap |
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|
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hasElectrostaticMap = .true. |
272 |
|
273 |
end subroutine newElectrostaticType |
274 |
|
275 |
subroutine setCharge(c_ident, charge, status) |
276 |
integer, intent(in) :: c_ident |
277 |
real(kind=dp), intent(in) :: charge |
278 |
integer, intent(out) :: status |
279 |
integer :: myATID |
280 |
|
281 |
status = 0 |
282 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
283 |
|
284 |
if (.not.hasElectrostaticMap) then |
285 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!") |
286 |
status = -1 |
287 |
return |
288 |
end if |
289 |
|
290 |
if (myATID .gt. size(ElectrostaticMap)) then |
291 |
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setCharge!") |
292 |
status = -1 |
293 |
return |
294 |
endif |
295 |
|
296 |
if (.not.ElectrostaticMap(myATID)%is_Charge) then |
297 |
call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!") |
298 |
status = -1 |
299 |
return |
300 |
endif |
301 |
|
302 |
ElectrostaticMap(myATID)%charge = charge |
303 |
end subroutine setCharge |
304 |
|
305 |
subroutine setDipoleMoment(c_ident, dipole_moment, status) |
306 |
integer, intent(in) :: c_ident |
307 |
real(kind=dp), intent(in) :: dipole_moment |
308 |
integer, intent(out) :: status |
309 |
integer :: myATID |
310 |
|
311 |
status = 0 |
312 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
313 |
|
314 |
if (.not.hasElectrostaticMap) then |
315 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!") |
316 |
status = -1 |
317 |
return |
318 |
end if |
319 |
|
320 |
if (myATID .gt. size(ElectrostaticMap)) then |
321 |
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setDipoleMoment!") |
322 |
status = -1 |
323 |
return |
324 |
endif |
325 |
|
326 |
if (.not.ElectrostaticMap(myATID)%is_Dipole) then |
327 |
call handleError("electrostatic", "Attempt to setDipoleMoment of an atom type that is not a dipole!") |
328 |
status = -1 |
329 |
return |
330 |
endif |
331 |
|
332 |
ElectrostaticMap(myATID)%dipole_moment = dipole_moment |
333 |
end subroutine setDipoleMoment |
334 |
|
335 |
subroutine setSplitDipoleDistance(c_ident, split_dipole_distance, status) |
336 |
integer, intent(in) :: c_ident |
337 |
real(kind=dp), intent(in) :: split_dipole_distance |
338 |
integer, intent(out) :: status |
339 |
integer :: myATID |
340 |
|
341 |
status = 0 |
342 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
343 |
|
344 |
if (.not.hasElectrostaticMap) then |
345 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!") |
346 |
status = -1 |
347 |
return |
348 |
end if |
349 |
|
350 |
if (myATID .gt. size(ElectrostaticMap)) then |
351 |
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setSplitDipoleDistance!") |
352 |
status = -1 |
353 |
return |
354 |
endif |
355 |
|
356 |
if (.not.ElectrostaticMap(myATID)%is_SplitDipole) then |
357 |
call handleError("electrostatic", "Attempt to setSplitDipoleDistance of an atom type that is not a splitDipole!") |
358 |
status = -1 |
359 |
return |
360 |
endif |
361 |
|
362 |
ElectrostaticMap(myATID)%split_dipole_distance = split_dipole_distance |
363 |
end subroutine setSplitDipoleDistance |
364 |
|
365 |
subroutine setQuadrupoleMoments(c_ident, quadrupole_moments, status) |
366 |
integer, intent(in) :: c_ident |
367 |
real(kind=dp), intent(in), dimension(3) :: quadrupole_moments |
368 |
integer, intent(out) :: status |
369 |
integer :: myATID, i, j |
370 |
|
371 |
status = 0 |
372 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
373 |
|
374 |
if (.not.hasElectrostaticMap) then |
375 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!") |
376 |
status = -1 |
377 |
return |
378 |
end if |
379 |
|
380 |
if (myATID .gt. size(ElectrostaticMap)) then |
381 |
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setQuadrupoleMoments!") |
382 |
status = -1 |
383 |
return |
384 |
endif |
385 |
|
386 |
if (.not.ElectrostaticMap(myATID)%is_Quadrupole) then |
387 |
call handleError("electrostatic", "Attempt to setQuadrupoleMoments of an atom type that is not a quadrupole!") |
388 |
status = -1 |
389 |
return |
390 |
endif |
391 |
|
392 |
do i = 1, 3 |
393 |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
394 |
quadrupole_moments(i) |
395 |
enddo |
396 |
|
397 |
end subroutine setQuadrupoleMoments |
398 |
|
399 |
|
400 |
function getCharge(atid) result (c) |
401 |
integer, intent(in) :: atid |
402 |
integer :: localError |
403 |
real(kind=dp) :: c |
404 |
|
405 |
if (.not.hasElectrostaticMap) then |
406 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
407 |
return |
408 |
end if |
409 |
|
410 |
if (.not.ElectrostaticMap(atid)%is_Charge) then |
411 |
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
412 |
return |
413 |
endif |
414 |
|
415 |
c = ElectrostaticMap(atid)%charge |
416 |
end function getCharge |
417 |
|
418 |
function getDipoleMoment(atid) result (dm) |
419 |
integer, intent(in) :: atid |
420 |
integer :: localError |
421 |
real(kind=dp) :: dm |
422 |
|
423 |
if (.not.hasElectrostaticMap) then |
424 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
425 |
return |
426 |
end if |
427 |
|
428 |
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
429 |
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
430 |
return |
431 |
endif |
432 |
|
433 |
dm = ElectrostaticMap(atid)%dipole_moment |
434 |
end function getDipoleMoment |
435 |
|
436 |
subroutine checkSummationMethod() |
437 |
|
438 |
if (.not.haveDefaultCutoff) then |
439 |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
440 |
endif |
441 |
|
442 |
rcuti = 1.0_dp / defaultCutoff |
443 |
rcuti2 = rcuti*rcuti |
444 |
rcuti3 = rcuti2*rcuti |
445 |
rcuti4 = rcuti2*rcuti2 |
446 |
|
447 |
if (screeningMethod .eq. DAMPED) then |
448 |
if (.not.haveDampingAlpha) then |
449 |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
450 |
endif |
451 |
|
452 |
if (.not.haveDefaultCutoff) then |
453 |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
454 |
endif |
455 |
|
456 |
constEXP = exp(-alpha2*defaultCutoff2) |
457 |
invRootPi = 0.56418958354775628695_dp |
458 |
alphaPi = 2.0_dp*dampingAlpha*invRootPi |
459 |
f0c = derfc(dampingAlpha*defaultCutoff) |
460 |
f1c = alphaPi*defaultCutoff*constEXP + f0c |
461 |
f2c = alphaPi*2.0_dp*alpha2*constEXP |
462 |
f3c = alphaPi*2.0_dp*alpha2*constEXP*defaultCutoff2*defaultCutoff |
463 |
endif |
464 |
|
465 |
if (summationMethod .eq. REACTION_FIELD) then |
466 |
if (haveDielectric) then |
467 |
defaultCutoff2 = defaultCutoff*defaultCutoff |
468 |
preRF = (dielectric-1.0_dp) / & |
469 |
((2.0_dp*dielectric+1.0_dp)*defaultCutoff2*defaultCutoff) |
470 |
preRF2 = 2.0_dp*preRF |
471 |
else |
472 |
call handleError("checkSummationMethod", "Dielectric not set") |
473 |
endif |
474 |
|
475 |
endif |
476 |
|
477 |
if (.not.haveElectroSpline) then |
478 |
call buildElectroSpline() |
479 |
end if |
480 |
|
481 |
summationMethodChecked = .true. |
482 |
end subroutine checkSummationMethod |
483 |
|
484 |
|
485 |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
486 |
vpair, fpair, pot, eFrame, f, t, do_pot) |
487 |
|
488 |
logical, intent(in) :: do_pot |
489 |
|
490 |
integer, intent(in) :: atom1, atom2 |
491 |
integer :: localError |
492 |
|
493 |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
494 |
real(kind=dp), intent(in), dimension(3) :: d |
495 |
real(kind=dp), intent(inout) :: vpair |
496 |
real(kind=dp), intent(inout), dimension(3) :: fpair |
497 |
|
498 |
real( kind = dp ) :: pot |
499 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
500 |
real( kind = dp ), dimension(3,nLocal) :: f |
501 |
real( kind = dp ), dimension(3,nLocal) :: felec |
502 |
real( kind = dp ), dimension(3,nLocal) :: t |
503 |
|
504 |
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
505 |
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
506 |
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
507 |
real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j |
508 |
|
509 |
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
510 |
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
511 |
logical :: i_is_Tap, j_is_Tap |
512 |
integer :: me1, me2, id1, id2 |
513 |
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
514 |
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
515 |
real (kind=dp) :: qxx_j, qyy_j, qzz_j |
516 |
real (kind=dp) :: cx_i, cy_i, cz_i |
517 |
real (kind=dp) :: cx_j, cy_j, cz_j |
518 |
real (kind=dp) :: cx2, cy2, cz2 |
519 |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
520 |
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
521 |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
522 |
real (kind=dp) :: xhat, yhat, zhat |
523 |
real (kind=dp) :: dudx, dudy, dudz |
524 |
real (kind=dp) :: scale, sc2, bigR |
525 |
real (kind=dp) :: varEXP |
526 |
real (kind=dp) :: pot_term |
527 |
real (kind=dp) :: preVal, rfVal |
528 |
real (kind=dp) :: cti3, ctj3, ctidotj |
529 |
real (kind=dp) :: ri7damp, ri5damp, prei3, prei4 |
530 |
real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2 |
531 |
real (kind=dp) :: xhatdot5, yhatdot5, zhatdot5 |
532 |
|
533 |
if (.not.summationMethodChecked) then |
534 |
call checkSummationMethod() |
535 |
endif |
536 |
|
537 |
#ifdef IS_MPI |
538 |
me1 = atid_Row(atom1) |
539 |
me2 = atid_Col(atom2) |
540 |
#else |
541 |
me1 = atid(atom1) |
542 |
me2 = atid(atom2) |
543 |
#endif |
544 |
|
545 |
!! some variables we'll need independent of electrostatic type: |
546 |
|
547 |
riji = 1.0_dp / rij |
548 |
|
549 |
xhat = d(1) * riji |
550 |
yhat = d(2) * riji |
551 |
zhat = d(3) * riji |
552 |
|
553 |
!! logicals |
554 |
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
555 |
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
556 |
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
557 |
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
558 |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
559 |
|
560 |
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
561 |
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
562 |
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
563 |
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
564 |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
565 |
|
566 |
if (i_is_Charge) then |
567 |
q_i = ElectrostaticMap(me1)%charge |
568 |
endif |
569 |
|
570 |
if (i_is_Dipole) then |
571 |
mu_i = ElectrostaticMap(me1)%dipole_moment |
572 |
#ifdef IS_MPI |
573 |
uz_i(1) = eFrame_Row(3,atom1) |
574 |
uz_i(2) = eFrame_Row(6,atom1) |
575 |
uz_i(3) = eFrame_Row(9,atom1) |
576 |
#else |
577 |
uz_i(1) = eFrame(3,atom1) |
578 |
uz_i(2) = eFrame(6,atom1) |
579 |
uz_i(3) = eFrame(9,atom1) |
580 |
#endif |
581 |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
582 |
|
583 |
if (i_is_SplitDipole) then |
584 |
d_i = ElectrostaticMap(me1)%split_dipole_distance |
585 |
endif |
586 |
duduz_i = zero |
587 |
endif |
588 |
|
589 |
if (i_is_Quadrupole) then |
590 |
qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1) |
591 |
qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2) |
592 |
qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3) |
593 |
#ifdef IS_MPI |
594 |
ux_i(1) = eFrame_Row(1,atom1) |
595 |
ux_i(2) = eFrame_Row(4,atom1) |
596 |
ux_i(3) = eFrame_Row(7,atom1) |
597 |
uy_i(1) = eFrame_Row(2,atom1) |
598 |
uy_i(2) = eFrame_Row(5,atom1) |
599 |
uy_i(3) = eFrame_Row(8,atom1) |
600 |
uz_i(1) = eFrame_Row(3,atom1) |
601 |
uz_i(2) = eFrame_Row(6,atom1) |
602 |
uz_i(3) = eFrame_Row(9,atom1) |
603 |
#else |
604 |
ux_i(1) = eFrame(1,atom1) |
605 |
ux_i(2) = eFrame(4,atom1) |
606 |
ux_i(3) = eFrame(7,atom1) |
607 |
uy_i(1) = eFrame(2,atom1) |
608 |
uy_i(2) = eFrame(5,atom1) |
609 |
uy_i(3) = eFrame(8,atom1) |
610 |
uz_i(1) = eFrame(3,atom1) |
611 |
uz_i(2) = eFrame(6,atom1) |
612 |
uz_i(3) = eFrame(9,atom1) |
613 |
#endif |
614 |
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
615 |
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
616 |
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
617 |
dudux_i = zero |
618 |
duduy_i = zero |
619 |
duduz_i = zero |
620 |
endif |
621 |
|
622 |
if (j_is_Charge) then |
623 |
q_j = ElectrostaticMap(me2)%charge |
624 |
endif |
625 |
|
626 |
if (j_is_Dipole) then |
627 |
mu_j = ElectrostaticMap(me2)%dipole_moment |
628 |
#ifdef IS_MPI |
629 |
uz_j(1) = eFrame_Col(3,atom2) |
630 |
uz_j(2) = eFrame_Col(6,atom2) |
631 |
uz_j(3) = eFrame_Col(9,atom2) |
632 |
#else |
633 |
uz_j(1) = eFrame(3,atom2) |
634 |
uz_j(2) = eFrame(6,atom2) |
635 |
uz_j(3) = eFrame(9,atom2) |
636 |
#endif |
637 |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
638 |
|
639 |
if (j_is_SplitDipole) then |
640 |
d_j = ElectrostaticMap(me2)%split_dipole_distance |
641 |
endif |
642 |
duduz_j = zero |
643 |
endif |
644 |
|
645 |
if (j_is_Quadrupole) then |
646 |
qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1) |
647 |
qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2) |
648 |
qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3) |
649 |
#ifdef IS_MPI |
650 |
ux_j(1) = eFrame_Col(1,atom2) |
651 |
ux_j(2) = eFrame_Col(4,atom2) |
652 |
ux_j(3) = eFrame_Col(7,atom2) |
653 |
uy_j(1) = eFrame_Col(2,atom2) |
654 |
uy_j(2) = eFrame_Col(5,atom2) |
655 |
uy_j(3) = eFrame_Col(8,atom2) |
656 |
uz_j(1) = eFrame_Col(3,atom2) |
657 |
uz_j(2) = eFrame_Col(6,atom2) |
658 |
uz_j(3) = eFrame_Col(9,atom2) |
659 |
#else |
660 |
ux_j(1) = eFrame(1,atom2) |
661 |
ux_j(2) = eFrame(4,atom2) |
662 |
ux_j(3) = eFrame(7,atom2) |
663 |
uy_j(1) = eFrame(2,atom2) |
664 |
uy_j(2) = eFrame(5,atom2) |
665 |
uy_j(3) = eFrame(8,atom2) |
666 |
uz_j(1) = eFrame(3,atom2) |
667 |
uz_j(2) = eFrame(6,atom2) |
668 |
uz_j(3) = eFrame(9,atom2) |
669 |
#endif |
670 |
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
671 |
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
672 |
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
673 |
dudux_j = zero |
674 |
duduy_j = zero |
675 |
duduz_j = zero |
676 |
endif |
677 |
|
678 |
epot = zero |
679 |
dudx = zero |
680 |
dudy = zero |
681 |
dudz = zero |
682 |
|
683 |
if (i_is_Charge) then |
684 |
|
685 |
if (j_is_Charge) then |
686 |
if (screeningMethod .eq. DAMPED) then |
687 |
! assemble the damping variables |
688 |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
689 |
f1 = -rij * df0 + f0 |
690 |
endif |
691 |
|
692 |
preVal = pre11 * q_i * q_j |
693 |
|
694 |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
695 |
vterm = preVal * (riji*f0 - rcuti*f0c) |
696 |
|
697 |
dudr = -sw * preVal * riji * riji * f1 |
698 |
|
699 |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
700 |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
701 |
f1c*rcuti2*(rij-defaultCutoff) ) |
702 |
|
703 |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
704 |
|
705 |
elseif (summationMethod .eq. REACTION_FIELD) then |
706 |
rfVal = preRF*rij*rij |
707 |
vterm = preVal * ( riji + rfVal ) |
708 |
|
709 |
dudr = sw * preVal * ( 2.0_dp*rfVal - riji )*riji |
710 |
|
711 |
else |
712 |
vterm = preVal * riji*f0 |
713 |
|
714 |
dudr = - sw * preVal * riji*riji*f1 |
715 |
|
716 |
endif |
717 |
|
718 |
vpair = vpair + vterm |
719 |
epot = epot + sw*vterm |
720 |
|
721 |
dudx = dudx + dudr * xhat |
722 |
dudy = dudy + dudr * yhat |
723 |
dudz = dudz + dudr * zhat |
724 |
|
725 |
endif |
726 |
|
727 |
if (j_is_Dipole) then |
728 |
if (screeningMethod .eq. DAMPED) then |
729 |
! assemble the damping variables |
730 |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
731 |
f1 = -rij * df0 + f0 |
732 |
f3 = -2.0_dp*alpha2*df0*rij*rij*rij |
733 |
endif |
734 |
|
735 |
pref = pre12 * q_i * mu_j |
736 |
|
737 |
if (summationMethod .eq. REACTION_FIELD) then |
738 |
ri2 = riji * riji |
739 |
ri3 = ri2 * riji |
740 |
|
741 |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
742 |
vpair = vpair + vterm |
743 |
epot = epot + sw*vterm |
744 |
|
745 |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - & |
746 |
preRF2*uz_j(1) ) |
747 |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - & |
748 |
preRF2*uz_j(2) ) |
749 |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - & |
750 |
preRF2*uz_j(3) ) |
751 |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
752 |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
753 |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
754 |
|
755 |
else |
756 |
if (j_is_SplitDipole) then |
757 |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
758 |
ri = 1.0_dp / BigR |
759 |
scale = rij * ri |
760 |
else |
761 |
ri = riji |
762 |
scale = 1.0_dp |
763 |
endif |
764 |
|
765 |
ri2 = ri * ri |
766 |
ri3 = ri2 * ri |
767 |
sc2 = scale * scale |
768 |
|
769 |
pot_term = ri2 * scale * f1 |
770 |
vterm = -pref * ct_j * pot_term |
771 |
vpair = vpair + vterm |
772 |
epot = epot + sw*vterm |
773 |
|
774 |
prei3 = sw*pref*ri3 |
775 |
ri5damp = 3.0_dp*f1 + f3 |
776 |
|
777 |
dudx = dudx - prei3 * ( uz_j(1)*f1 - ct_j*xhat*sc2*ri5damp ) |
778 |
dudy = dudy - prei3 * ( uz_j(2)*f1 - ct_j*yhat*sc2*ri5damp ) |
779 |
dudz = dudz - prei3 * ( uz_j(3)*f1 - ct_j*zhat*sc2*ri5damp ) |
780 |
|
781 |
duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat |
782 |
duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat |
783 |
duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat |
784 |
|
785 |
endif |
786 |
endif |
787 |
|
788 |
if (j_is_Quadrupole) then |
789 |
if (screeningMethod .eq. DAMPED) then |
790 |
! assemble the damping variables |
791 |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
792 |
f1 = -rij * df0 + f0 |
793 |
f2 = -2.0_dp*alpha2*df0 |
794 |
f3 = f2*r2*rij |
795 |
f4 = 0.4_dp*alpha2*f3*r2 |
796 |
endif |
797 |
ri5damp = f1 + f3*one_third |
798 |
ri7damp = ri5damp + f4 |
799 |
|
800 |
ri2 = riji * riji |
801 |
ri3 = ri2 * riji |
802 |
cx2 = cx_j * cx_j |
803 |
cy2 = cy_j * cy_j |
804 |
cz2 = cz_j * cz_j |
805 |
|
806 |
pref = pre14 * q_i * one_third |
807 |
|
808 |
pot_term = ri3*( qxx_j*(3.0_dp*cx2*ri5damp - f1) + & |
809 |
qyy_j*(3.0_dp*cy2*ri5damp - f1) + & |
810 |
qzz_j*(3.0_dp*cz2*ri5damp - f1) ) |
811 |
vterm = pref * pot_term |
812 |
vpair = vpair + vterm |
813 |
epot = epot + sw*vterm |
814 |
|
815 |
! precompute variables for convenience (and obfuscation unfortunatly) |
816 |
prei3 = 3.0_dp*sw*pref*ri3 |
817 |
prei4 = prei3*riji |
818 |
xhatdot2 = xhat*2.0_dp * ri5damp |
819 |
yhatdot2 = yhat*2.0_dp * ri5damp |
820 |
zhatdot2 = zhat*2.0_dp * ri5damp |
821 |
xhatdot5 = xhat*5.0_dp * ri7damp |
822 |
yhatdot5 = yhat*5.0_dp * ri7damp |
823 |
zhatdot5 = zhat*5.0_dp * ri7damp |
824 |
|
825 |
dudx = dudx - prei4 * ( & |
826 |
qxx_j*(cx2*xhatdot5 - (2.0_dp*cx_j*ux_j(1) + xhat)*ri5damp) + & |
827 |
qyy_j*(cy2*xhatdot5 - (2.0_dp*cy_j*uy_j(1) + xhat)*ri5damp) + & |
828 |
qzz_j*(cz2*xhatdot5 - (2.0_dp*cz_j*uz_j(1) + xhat)*ri5damp) ) |
829 |
dudy = dudy - prei4 * ( & |
830 |
qxx_j*(cx2*yhatdot5 - (2.0_dp*cx_j*ux_j(2) + yhat)*ri5damp) + & |
831 |
qyy_j*(cy2*yhatdot5 - (2.0_dp*cy_j*uy_j(2) + yhat)*ri5damp) + & |
832 |
qzz_j*(cz2*yhatdot5 - (2.0_dp*cz_j*uz_j(2) + yhat)*ri5damp) ) |
833 |
dudz = dudz - prei4 * ( & |
834 |
qxx_j*(cx2*zhatdot5 - (2.0_dp*cx_j*ux_j(3) + zhat)*ri5damp) + & |
835 |
qyy_j*(cy2*zhatdot5 - (2.0_dp*cy_j*uy_j(3) + zhat)*ri5damp) + & |
836 |
qzz_j*(cz2*zhatdot5 - (2.0_dp*cz_j*uz_j(3) + zhat)*ri5damp) ) |
837 |
|
838 |
dudux_j(1) = dudux_j(1) + prei3*(qxx_j*cx_j*xhatdot2) |
839 |
dudux_j(2) = dudux_j(2) + prei3*(qxx_j*cx_j*yhatdot2) |
840 |
dudux_j(3) = dudux_j(3) + prei3*(qxx_j*cx_j*zhatdot2) |
841 |
|
842 |
duduy_j(1) = duduy_j(1) + prei3*(qyy_j*cy_j*xhatdot2) |
843 |
duduy_j(2) = duduy_j(2) + prei3*(qyy_j*cy_j*yhatdot2) |
844 |
duduy_j(3) = duduy_j(3) + prei3*(qyy_j*cy_j*zhatdot2) |
845 |
|
846 |
duduz_j(1) = duduz_j(1) + prei3*(qzz_j*cz_j*xhatdot2) |
847 |
duduz_j(2) = duduz_j(2) + prei3*(qzz_j*cz_j*yhatdot2) |
848 |
duduz_j(3) = duduz_j(3) + prei3*(qzz_j*cz_j*zhatdot2) |
849 |
|
850 |
|
851 |
endif |
852 |
endif |
853 |
|
854 |
if (i_is_Dipole) then |
855 |
|
856 |
if (j_is_Charge) then |
857 |
if (screeningMethod .eq. DAMPED) then |
858 |
! assemble the damping variables |
859 |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
860 |
f1 = -rij * df0 + f0 |
861 |
f3 = -2.0_dp*alpha2*df0*r2*rij |
862 |
endif |
863 |
|
864 |
pref = pre12 * q_j * mu_i |
865 |
|
866 |
if (summationMethod .eq. REACTION_FIELD) then |
867 |
|
868 |
ri2 = riji * riji |
869 |
ri3 = ri2 * riji |
870 |
|
871 |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
872 |
vpair = vpair + vterm |
873 |
epot = epot + sw*vterm |
874 |
|
875 |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - & |
876 |
preRF2*uz_i(1) ) |
877 |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - & |
878 |
preRF2*uz_i(2) ) |
879 |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - & |
880 |
preRF2*uz_i(3) ) |
881 |
|
882 |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
883 |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
884 |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
885 |
|
886 |
else |
887 |
if (i_is_SplitDipole) then |
888 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
889 |
ri = 1.0_dp / BigR |
890 |
scale = rij * ri |
891 |
else |
892 |
ri = riji |
893 |
scale = 1.0_dp |
894 |
endif |
895 |
|
896 |
ri2 = ri * ri |
897 |
ri3 = ri2 * ri |
898 |
sc2 = scale * scale |
899 |
|
900 |
pot_term = ri2 * f1 * scale |
901 |
vterm = pref * ct_i * pot_term |
902 |
vpair = vpair + vterm |
903 |
epot = epot + sw*vterm |
904 |
|
905 |
prei3 = sw*pref*ri3 |
906 |
ri5damp = 3.0_dp*f1 + f3 |
907 |
|
908 |
dudx = dudx + prei3 * ( uz_i(1)*f1 - ct_i*xhat*sc2*ri5damp ) |
909 |
dudy = dudy + prei3 * ( uz_i(2)*f1 - ct_i*yhat*sc2*ri5damp ) |
910 |
dudz = dudz + prei3 * ( uz_i(3)*f1 - ct_i*zhat*sc2*ri5damp ) |
911 |
|
912 |
duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat |
913 |
duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat |
914 |
duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat |
915 |
|
916 |
endif |
917 |
endif |
918 |
|
919 |
if (j_is_Dipole) then |
920 |
!!$ if (screeningMethod .eq. DAMPED) then |
921 |
!!$ ! assemble the damping variables |
922 |
!!$ call lookupUniformSpline1d(f0spline, rij, f0, df0) |
923 |
!!$ f1 = -rij * df0 + f0 |
924 |
!!$ f2 = -2.0_dp*alpha2*df0 |
925 |
!!$ f3 = f2*r2*rij |
926 |
!!$ f4 = 0.4_dp*alpha2*f3*r2 |
927 |
!!$ endif |
928 |
|
929 |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
930 |
|
931 |
ri2 = riji * riji |
932 |
ri3 = ri2 * riji |
933 |
ri4 = ri2 * ri2 |
934 |
|
935 |
pref = pre22 * mu_i * mu_j |
936 |
|
937 |
if (summationMethod .eq. REACTION_FIELD) then |
938 |
vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - & |
939 |
preRF2*ct_ij ) |
940 |
vpair = vpair + vterm |
941 |
epot = epot + sw*vterm |
942 |
|
943 |
a1 = 5.0_dp * ct_i * ct_j - ct_ij |
944 |
|
945 |
dudx = dudx + sw*pref*3.0_dp*ri4 & |
946 |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
947 |
dudy = dudy + sw*pref*3.0_dp*ri4 & |
948 |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
949 |
dudz = dudz + sw*pref*3.0_dp*ri4 & |
950 |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
951 |
|
952 |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
953 |
- preRF2*uz_j(1)) |
954 |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
955 |
- preRF2*uz_j(2)) |
956 |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
957 |
- preRF2*uz_j(3)) |
958 |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
959 |
- preRF2*uz_i(1)) |
960 |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
961 |
- preRF2*uz_i(2)) |
962 |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
963 |
- preRF2*uz_i(3)) |
964 |
|
965 |
else |
966 |
if (i_is_SplitDipole) then |
967 |
if (j_is_SplitDipole) then |
968 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
969 |
else |
970 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
971 |
endif |
972 |
ri = 1.0_dp / BigR |
973 |
scale = rij * ri |
974 |
else |
975 |
if (j_is_SplitDipole) then |
976 |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
977 |
ri = 1.0_dp / BigR |
978 |
scale = rij * ri |
979 |
else |
980 |
ri = riji |
981 |
scale = 1.0_dp |
982 |
endif |
983 |
endif |
984 |
|
985 |
sc2 = scale * scale |
986 |
|
987 |
pot_term = (ct_ij - 3.0_dp * ct_i * ct_j * sc2) |
988 |
!!$ vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j * sc2)*f2 ) |
989 |
vterm = pref * ri3 * pot_term |
990 |
vpair = vpair + vterm |
991 |
epot = epot + sw*vterm |
992 |
|
993 |
! precompute variables for convenience (and obfuscation |
994 |
! unfortunatly) |
995 |
!!$ ri5damp = f1 + f3*one_third |
996 |
!!$ ri7damp = 5.0_dp*(ri5damp + f4) |
997 |
prei3 = sw*pref*ri3 |
998 |
prei4 = 3.0_dp*sw*pref*ri4*scale |
999 |
!!$ cti3 = 3.0_dp*ct_i*sc2*ri5damp |
1000 |
!!$ ctj3 = 3.0_dp*ct_j*sc2*ri5damp |
1001 |
cti3 = 3.0_dp*ct_i*sc2 |
1002 |
ctj3 = 3.0_dp*ct_j*sc2 |
1003 |
ctidotj = ct_i * ct_j * sc2 |
1004 |
|
1005 |
dudx = dudx + prei4 * ( 5.0_dp*ctidotj*xhat - & |
1006 |
(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat) ) |
1007 |
dudy = dudy + prei4 * ( 5.0_dp*ctidotj*yhat - & |
1008 |
(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat) ) |
1009 |
dudz = dudz + prei4 * ( 5.0_dp*ctidotj*zhat - & |
1010 |
(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat) ) |
1011 |
|
1012 |
duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1) - ctj3*xhat ) |
1013 |
duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2) - ctj3*yhat ) |
1014 |
duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3) - ctj3*zhat ) |
1015 |
|
1016 |
duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1) - cti3*xhat ) |
1017 |
duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2) - cti3*yhat ) |
1018 |
duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3) - cti3*zhat ) |
1019 |
|
1020 |
!!$ dudx = dudx + prei4 * ( ctidotj*xhat*ri7damp - & |
1021 |
!!$ (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*ri5damp ) |
1022 |
!!$ dudy = dudy + prei4 * ( ctidotj*yhat*ri7damp - & |
1023 |
!!$ (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*ri5damp ) |
1024 |
!!$ dudz = dudz + prei4 * ( ctidotj*zhat*ri7damp - & |
1025 |
!!$ (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*ri5damp ) |
1026 |
!!$ |
1027 |
!!$ duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1)*f1 - ctj3*xhat ) |
1028 |
!!$ duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2)*f1 - ctj3*yhat ) |
1029 |
!!$ duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3)*f1 - ctj3*zhat ) |
1030 |
!!$ |
1031 |
!!$ duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1)*f1 - cti3*xhat ) |
1032 |
!!$ duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2)*f1 - cti3*yhat ) |
1033 |
!!$ duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3)*f1 - cti3*zhat ) |
1034 |
|
1035 |
endif |
1036 |
endif |
1037 |
endif |
1038 |
|
1039 |
if (i_is_Quadrupole) then |
1040 |
if (j_is_Charge) then |
1041 |
if (screeningMethod .eq. DAMPED) then |
1042 |
! assemble the damping variables |
1043 |
call lookupUniformSpline1d(f0spline, rij, f0, df0) |
1044 |
f1 = -rij * df0 + f0 |
1045 |
f2 = -2.0_dp*alpha2*df0 |
1046 |
f3 = f2*r2*rij |
1047 |
f4 = 0.4_dp*alpha2*f3*r2 |
1048 |
endif |
1049 |
ri5damp = f1 + f3*one_third |
1050 |
ri7damp = ri5damp + f4 |
1051 |
|
1052 |
ri2 = riji * riji |
1053 |
ri3 = ri2 * riji |
1054 |
ri4 = ri2 * ri2 |
1055 |
cx2 = cx_i * cx_i |
1056 |
cy2 = cy_i * cy_i |
1057 |
cz2 = cz_i * cz_i |
1058 |
|
1059 |
pref = pre14 * q_j * one_third |
1060 |
|
1061 |
pot_term = ri3 * ( qxx_i * (3.0_dp*cx2*ri5damp - f1) + & |
1062 |
qyy_i * (3.0_dp*cy2*ri5damp - f1) + & |
1063 |
qzz_i * (3.0_dp*cz2*ri5damp - f1) ) |
1064 |
|
1065 |
vterm = pref * pot_term |
1066 |
vpair = vpair + vterm |
1067 |
epot = epot + sw*vterm |
1068 |
|
1069 |
! precompute variables for convenience (and obfuscation unfortunatly) |
1070 |
prei3 = 3.0_dp*sw*pref*ri3 |
1071 |
prei4 = prei3*riji |
1072 |
xhatdot2 = xhat*2.0_dp * ri5damp |
1073 |
yhatdot2 = yhat*2.0_dp * ri5damp |
1074 |
zhatdot2 = zhat*2.0_dp * ri5damp |
1075 |
xhatdot5 = xhat*5.0_dp * ri7damp |
1076 |
yhatdot5 = yhat*5.0_dp * ri7damp |
1077 |
zhatdot5 = zhat*5.0_dp * ri7damp |
1078 |
|
1079 |
dudx = dudx - prei4 * ( & |
1080 |
qxx_i*(cx2*xhatdot5 - (2.0_dp*cx_i*ux_i(1) + xhat)*ri5damp) + & |
1081 |
qyy_i*(cy2*xhatdot5 - (2.0_dp*cy_i*uy_i(1) + xhat)*ri5damp) + & |
1082 |
qzz_i*(cz2*xhatdot5 - (2.0_dp*cz_i*uz_i(1) + xhat)*ri5damp) ) |
1083 |
dudy = dudy - prei4 * ( & |
1084 |
qxx_i*(cx2*yhatdot5 - (2.0_dp*cx_i*ux_i(2) + yhat)*ri5damp) + & |
1085 |
qyy_i*(cy2*yhatdot5 - (2.0_dp*cy_i*uy_i(2) + yhat)*ri5damp) + & |
1086 |
qzz_i*(cz2*yhatdot5 - (2.0_dp*cz_i*uz_i(2) + yhat)*ri5damp) ) |
1087 |
dudz = dudz - prei4 * ( & |
1088 |
qxx_i*(cx2*zhatdot5 - (2.0_dp*cx_i*ux_i(3) + zhat)*ri5damp) + & |
1089 |
qyy_i*(cy2*zhatdot5 - (2.0_dp*cy_i*uy_i(3) + zhat)*ri5damp) + & |
1090 |
qzz_i*(cz2*zhatdot5 - (2.0_dp*cz_i*uz_i(3) + zhat)*ri5damp) ) |
1091 |
|
1092 |
dudux_i(1) = dudux_i(1) + prei3*(qxx_i*cx_i*xhatdot2) |
1093 |
dudux_i(2) = dudux_i(2) + prei3*(qxx_i*cx_i*yhatdot2) |
1094 |
dudux_i(3) = dudux_i(3) + prei3*(qxx_i*cx_i*zhatdot2) |
1095 |
|
1096 |
duduy_i(1) = duduy_i(1) + prei3*(qyy_i*cy_i*xhatdot2) |
1097 |
duduy_i(2) = duduy_i(2) + prei3*(qyy_i*cy_i*yhatdot2) |
1098 |
duduy_i(3) = duduy_i(3) + prei3*(qyy_i*cy_i*zhatdot2) |
1099 |
|
1100 |
duduz_i(1) = duduz_i(1) + prei3*(qzz_i*cz_i*xhatdot2) |
1101 |
duduz_i(2) = duduz_i(2) + prei3*(qzz_i*cz_i*yhatdot2) |
1102 |
duduz_i(3) = duduz_i(3) + prei3*(qzz_i*cz_i*zhatdot2) |
1103 |
endif |
1104 |
endif |
1105 |
|
1106 |
|
1107 |
if (do_pot) then |
1108 |
#ifdef IS_MPI |
1109 |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot |
1110 |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot |
1111 |
#else |
1112 |
pot = pot + epot |
1113 |
#endif |
1114 |
endif |
1115 |
|
1116 |
#ifdef IS_MPI |
1117 |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
1118 |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
1119 |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
1120 |
|
1121 |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
1122 |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
1123 |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
1124 |
|
1125 |
if (i_is_Dipole .or. i_is_Quadrupole) then |
1126 |
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1127 |
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1128 |
t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1129 |
endif |
1130 |
if (i_is_Quadrupole) then |
1131 |
t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
1132 |
t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
1133 |
t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
1134 |
|
1135 |
t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
1136 |
t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
1137 |
t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
1138 |
endif |
1139 |
|
1140 |
if (j_is_Dipole .or. j_is_Quadrupole) then |
1141 |
t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1142 |
t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1143 |
t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1144 |
endif |
1145 |
if (j_is_Quadrupole) then |
1146 |
t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
1147 |
t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
1148 |
t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
1149 |
|
1150 |
t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
1151 |
t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
1152 |
t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
1153 |
endif |
1154 |
|
1155 |
#else |
1156 |
f(1,atom1) = f(1,atom1) + dudx |
1157 |
f(2,atom1) = f(2,atom1) + dudy |
1158 |
f(3,atom1) = f(3,atom1) + dudz |
1159 |
|
1160 |
f(1,atom2) = f(1,atom2) - dudx |
1161 |
f(2,atom2) = f(2,atom2) - dudy |
1162 |
f(3,atom2) = f(3,atom2) - dudz |
1163 |
|
1164 |
if (i_is_Dipole .or. i_is_Quadrupole) then |
1165 |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1166 |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1167 |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1168 |
endif |
1169 |
if (i_is_Quadrupole) then |
1170 |
t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
1171 |
t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
1172 |
t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
1173 |
|
1174 |
t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
1175 |
t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
1176 |
t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
1177 |
endif |
1178 |
|
1179 |
if (j_is_Dipole .or. j_is_Quadrupole) then |
1180 |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1181 |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1182 |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1183 |
endif |
1184 |
if (j_is_Quadrupole) then |
1185 |
t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
1186 |
t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
1187 |
t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
1188 |
|
1189 |
t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
1190 |
t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
1191 |
t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
1192 |
endif |
1193 |
|
1194 |
#endif |
1195 |
|
1196 |
#ifdef IS_MPI |
1197 |
id1 = AtomRowToGlobal(atom1) |
1198 |
id2 = AtomColToGlobal(atom2) |
1199 |
#else |
1200 |
id1 = atom1 |
1201 |
id2 = atom2 |
1202 |
#endif |
1203 |
|
1204 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1205 |
|
1206 |
fpair(1) = fpair(1) + dudx |
1207 |
fpair(2) = fpair(2) + dudy |
1208 |
fpair(3) = fpair(3) + dudz |
1209 |
|
1210 |
endif |
1211 |
|
1212 |
return |
1213 |
end subroutine doElectrostaticPair |
1214 |
|
1215 |
subroutine destroyElectrostaticTypes() |
1216 |
|
1217 |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1218 |
|
1219 |
end subroutine destroyElectrostaticTypes |
1220 |
|
1221 |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
1222 |
logical, intent(in) :: do_pot |
1223 |
integer, intent(in) :: atom1 |
1224 |
integer :: atid1 |
1225 |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1226 |
real(kind=dp), dimension(3,nLocal) :: t |
1227 |
real(kind=dp) :: mu1, c1 |
1228 |
real(kind=dp) :: preVal, epot, mypot |
1229 |
real(kind=dp) :: eix, eiy, eiz |
1230 |
|
1231 |
! this is a local only array, so we use the local atom type id's: |
1232 |
atid1 = atid(atom1) |
1233 |
|
1234 |
if (.not.summationMethodChecked) then |
1235 |
call checkSummationMethod() |
1236 |
endif |
1237 |
|
1238 |
if (summationMethod .eq. REACTION_FIELD) then |
1239 |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1240 |
mu1 = getDipoleMoment(atid1) |
1241 |
|
1242 |
preVal = pre22 * preRF2 * mu1*mu1 |
1243 |
mypot = mypot - 0.5_dp*preVal |
1244 |
|
1245 |
! The self-correction term adds into the reaction field vector |
1246 |
|
1247 |
eix = preVal * eFrame(3,atom1) |
1248 |
eiy = preVal * eFrame(6,atom1) |
1249 |
eiz = preVal * eFrame(9,atom1) |
1250 |
|
1251 |
! once again, this is self-self, so only the local arrays are needed |
1252 |
! even for MPI jobs: |
1253 |
|
1254 |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1255 |
eFrame(9,atom1)*eiy |
1256 |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1257 |
eFrame(3,atom1)*eiz |
1258 |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1259 |
eFrame(6,atom1)*eix |
1260 |
|
1261 |
endif |
1262 |
|
1263 |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
1264 |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
1265 |
if (ElectrostaticMap(atid1)%is_Charge) then |
1266 |
c1 = getCharge(atid1) |
1267 |
|
1268 |
if (screeningMethod .eq. DAMPED) then |
1269 |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1270 |
dampingAlpha*invRootPi) * c1 * c1 |
1271 |
|
1272 |
else |
1273 |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1274 |
|
1275 |
endif |
1276 |
endif |
1277 |
endif |
1278 |
|
1279 |
return |
1280 |
end subroutine self_self |
1281 |
|
1282 |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
1283 |
f, t, do_pot) |
1284 |
logical, intent(in) :: do_pot |
1285 |
integer, intent(in) :: atom1 |
1286 |
integer, intent(in) :: atom2 |
1287 |
logical :: i_is_Charge, j_is_Charge |
1288 |
logical :: i_is_Dipole, j_is_Dipole |
1289 |
integer :: atid1 |
1290 |
integer :: atid2 |
1291 |
real(kind=dp), intent(in) :: rij |
1292 |
real(kind=dp), intent(in) :: sw |
1293 |
real(kind=dp), intent(in), dimension(3) :: d |
1294 |
real(kind=dp), intent(inout) :: vpair |
1295 |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1296 |
real(kind=dp), dimension(3,nLocal) :: f |
1297 |
real(kind=dp), dimension(3,nLocal) :: t |
1298 |
real (kind = dp), dimension(3) :: duduz_i |
1299 |
real (kind = dp), dimension(3) :: duduz_j |
1300 |
real (kind = dp), dimension(3) :: uz_i |
1301 |
real (kind = dp), dimension(3) :: uz_j |
1302 |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
1303 |
real(kind=dp) :: xhat, yhat, zhat |
1304 |
real(kind=dp) :: ct_i, ct_j |
1305 |
real(kind=dp) :: ri2, ri3, riji, vterm |
1306 |
real(kind=dp) :: pref, preVal, rfVal, myPot |
1307 |
real(kind=dp) :: dudx, dudy, dudz, dudr |
1308 |
|
1309 |
if (.not.summationMethodChecked) then |
1310 |
call checkSummationMethod() |
1311 |
endif |
1312 |
|
1313 |
dudx = zero |
1314 |
dudy = zero |
1315 |
dudz = zero |
1316 |
|
1317 |
riji = 1.0_dp/rij |
1318 |
|
1319 |
xhat = d(1) * riji |
1320 |
yhat = d(2) * riji |
1321 |
zhat = d(3) * riji |
1322 |
|
1323 |
! this is a local only array, so we use the local atom type id's: |
1324 |
atid1 = atid(atom1) |
1325 |
atid2 = atid(atom2) |
1326 |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
1327 |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
1328 |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
1329 |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
1330 |
|
1331 |
if (i_is_Charge.and.j_is_Charge) then |
1332 |
q_i = ElectrostaticMap(atid1)%charge |
1333 |
q_j = ElectrostaticMap(atid2)%charge |
1334 |
|
1335 |
preVal = pre11 * q_i * q_j |
1336 |
rfVal = preRF*rij*rij |
1337 |
vterm = preVal * rfVal |
1338 |
|
1339 |
myPot = myPot + sw*vterm |
1340 |
|
1341 |
dudr = sw*preVal * 2.0_dp*rfVal*riji |
1342 |
|
1343 |
dudx = dudx + dudr * xhat |
1344 |
dudy = dudy + dudr * yhat |
1345 |
dudz = dudz + dudr * zhat |
1346 |
|
1347 |
elseif (i_is_Charge.and.j_is_Dipole) then |
1348 |
q_i = ElectrostaticMap(atid1)%charge |
1349 |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
1350 |
uz_j(1) = eFrame(3,atom2) |
1351 |
uz_j(2) = eFrame(6,atom2) |
1352 |
uz_j(3) = eFrame(9,atom2) |
1353 |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
1354 |
|
1355 |
ri2 = riji * riji |
1356 |
ri3 = ri2 * riji |
1357 |
|
1358 |
pref = pre12 * q_i * mu_j |
1359 |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1360 |
myPot = myPot + sw*vterm |
1361 |
|
1362 |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
1363 |
- preRF2*uz_j(1) ) |
1364 |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
1365 |
- preRF2*uz_j(2) ) |
1366 |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
1367 |
- preRF2*uz_j(3) ) |
1368 |
|
1369 |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1370 |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
1371 |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
1372 |
|
1373 |
elseif (i_is_Dipole.and.j_is_Charge) then |
1374 |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
1375 |
q_j = ElectrostaticMap(atid2)%charge |
1376 |
uz_i(1) = eFrame(3,atom1) |
1377 |
uz_i(2) = eFrame(6,atom1) |
1378 |
uz_i(3) = eFrame(9,atom1) |
1379 |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
1380 |
|
1381 |
ri2 = riji * riji |
1382 |
ri3 = ri2 * riji |
1383 |
|
1384 |
pref = pre12 * q_j * mu_i |
1385 |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1386 |
myPot = myPot + sw*vterm |
1387 |
|
1388 |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
1389 |
- preRF2*uz_i(1) ) |
1390 |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
1391 |
- preRF2*uz_i(2) ) |
1392 |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
1393 |
- preRF2*uz_i(3) ) |
1394 |
|
1395 |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
1396 |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
1397 |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
1398 |
|
1399 |
endif |
1400 |
|
1401 |
|
1402 |
! accumulate the forces and torques resulting from the self term |
1403 |
f(1,atom1) = f(1,atom1) + dudx |
1404 |
f(2,atom1) = f(2,atom1) + dudy |
1405 |
f(3,atom1) = f(3,atom1) + dudz |
1406 |
|
1407 |
f(1,atom2) = f(1,atom2) - dudx |
1408 |
f(2,atom2) = f(2,atom2) - dudy |
1409 |
f(3,atom2) = f(3,atom2) - dudz |
1410 |
|
1411 |
if (i_is_Dipole) then |
1412 |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1413 |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1414 |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1415 |
elseif (j_is_Dipole) then |
1416 |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1417 |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1418 |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1419 |
endif |
1420 |
|
1421 |
return |
1422 |
end subroutine rf_self_excludes |
1423 |
|
1424 |
end module electrostatic_module |