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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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!! conversions for the simulation box dipole moment |
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real(kind=dp), parameter :: chargeToC = 1.60217733e-19_dp |
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real(kind=dp), parameter :: angstromToM = 1.0e-10_dp |
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real(kind=dp), parameter :: debyeToCm = 3.33564095198e-30_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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real(kind=DP), save :: alpha4 = 0.0_DP |
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real(kind=DP), save :: alpha6 = 0.0_DP |
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real(kind=DP), save :: alpha8 = 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 :: erfcVal = 1.0_DP |
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real(kind=dp), save :: derfcVal = 0.0_DP |
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type(cubicSpline), save :: erfcSpline |
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logical, save :: haveElectroSpline = .false. |
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real(kind=dp), save :: c1 = 1.0_DP |
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real(kind=dp), save :: c2 = 1.0_DP |
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real(kind=dp), save :: c3 = 0.0_DP |
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real(kind=dp), save :: c4 = 0.0_DP |
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real(kind=dp), save :: c5 = 0.0_DP |
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real(kind=dp), save :: c6 = 0.0_DP |
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real(kind=dp), save :: c1c = 1.0_DP |
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real(kind=dp), save :: c2c = 1.0_DP |
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real(kind=dp), save :: c3c = 0.0_DP |
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real(kind=dp), save :: c4c = 0.0_DP |
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real(kind=dp), save :: c5c = 0.0_DP |
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real(kind=dp), save :: c6c = 0.0_DP |
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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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real(kind=dp), external :: erfc |
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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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public :: accumulate_box_dipole |
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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 |
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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 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 |
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|
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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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alpha4 = alpha2*alpha2 |
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alpha6 = alpha4*alpha2 |
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alpha8 = alpha4*alpha4 |
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haveDampingAlpha = .true. |
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end subroutine setDampingAlpha |
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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 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) = erfc(dampingAlpha*rval) |
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enddo |
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|
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call newSpline(erfcSpline, 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) |
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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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allocate(ElectrostaticMap(nAtypes)) |
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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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hasElectrostaticMap = .true. |
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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.hasElectrostaticMap) 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.hasElectrostaticMap) 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 |
| 352 |
integer, intent(out) :: status |
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integer :: myATID |
| 354 |
|
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status = 0 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 357 |
|
| 358 |
if (.not.hasElectrostaticMap) then |
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!") |
| 360 |
status = -1 |
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return |
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end if |
| 363 |
|
| 364 |
if (myATID .gt. size(ElectrostaticMap)) then |
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call handleError("electrostatic", "ElectrostaticMap was found to be too small during setSplitDipoleDistance!") |
| 366 |
status = -1 |
| 367 |
return |
| 368 |
endif |
| 369 |
|
| 370 |
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!") |
| 372 |
status = -1 |
| 373 |
return |
| 374 |
endif |
| 375 |
|
| 376 |
ElectrostaticMap(myATID)%split_dipole_distance = split_dipole_distance |
| 377 |
end subroutine setSplitDipoleDistance |
| 378 |
|
| 379 |
subroutine setQuadrupoleMoments(c_ident, quadrupole_moments, status) |
| 380 |
integer, intent(in) :: c_ident |
| 381 |
real(kind=dp), intent(in), dimension(3) :: quadrupole_moments |
| 382 |
integer, intent(out) :: status |
| 383 |
integer :: myATID, i, j |
| 384 |
|
| 385 |
status = 0 |
| 386 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
| 387 |
|
| 388 |
if (.not.hasElectrostaticMap) then |
| 389 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!") |
| 390 |
status = -1 |
| 391 |
return |
| 392 |
end if |
| 393 |
|
| 394 |
if (myATID .gt. size(ElectrostaticMap)) then |
| 395 |
call handleError("electrostatic", "ElectrostaticMap was found to be too small during setQuadrupoleMoments!") |
| 396 |
status = -1 |
| 397 |
return |
| 398 |
endif |
| 399 |
|
| 400 |
if (.not.ElectrostaticMap(myATID)%is_Quadrupole) then |
| 401 |
call handleError("electrostatic", "Attempt to setQuadrupoleMoments of an atom type that is not a quadrupole!") |
| 402 |
status = -1 |
| 403 |
return |
| 404 |
endif |
| 405 |
|
| 406 |
do i = 1, 3 |
| 407 |
ElectrostaticMap(myATID)%quadrupole_moments(i) = & |
| 408 |
quadrupole_moments(i) |
| 409 |
enddo |
| 410 |
|
| 411 |
end subroutine setQuadrupoleMoments |
| 412 |
|
| 413 |
|
| 414 |
function getCharge(atid) result (c) |
| 415 |
integer, intent(in) :: atid |
| 416 |
integer :: localError |
| 417 |
real(kind=dp) :: c |
| 418 |
|
| 419 |
if (.not.hasElectrostaticMap) then |
| 420 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!") |
| 421 |
return |
| 422 |
end if |
| 423 |
|
| 424 |
if (.not.ElectrostaticMap(atid)%is_Charge) then |
| 425 |
call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!") |
| 426 |
return |
| 427 |
endif |
| 428 |
|
| 429 |
c = ElectrostaticMap(atid)%charge |
| 430 |
end function getCharge |
| 431 |
|
| 432 |
function getDipoleMoment(atid) result (dm) |
| 433 |
integer, intent(in) :: atid |
| 434 |
integer :: localError |
| 435 |
real(kind=dp) :: dm |
| 436 |
|
| 437 |
if (.not.hasElectrostaticMap) then |
| 438 |
call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!") |
| 439 |
return |
| 440 |
end if |
| 441 |
|
| 442 |
if (.not.ElectrostaticMap(atid)%is_Dipole) then |
| 443 |
call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!") |
| 444 |
return |
| 445 |
endif |
| 446 |
|
| 447 |
dm = ElectrostaticMap(atid)%dipole_moment |
| 448 |
end function getDipoleMoment |
| 449 |
|
| 450 |
subroutine checkSummationMethod() |
| 451 |
|
| 452 |
if (.not.haveDefaultCutoff) then |
| 453 |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 454 |
endif |
| 455 |
|
| 456 |
rcuti = 1.0_dp / defaultCutoff |
| 457 |
rcuti2 = rcuti*rcuti |
| 458 |
rcuti3 = rcuti2*rcuti |
| 459 |
rcuti4 = rcuti2*rcuti2 |
| 460 |
|
| 461 |
if (screeningMethod .eq. DAMPED) then |
| 462 |
if (.not.haveDampingAlpha) then |
| 463 |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
| 464 |
endif |
| 465 |
|
| 466 |
if (.not.haveDefaultCutoff) then |
| 467 |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 468 |
endif |
| 469 |
|
| 470 |
constEXP = exp(-alpha2*defaultCutoff2) |
| 471 |
invRootPi = 0.56418958354775628695_dp |
| 472 |
alphaPi = 2.0_dp*dampingAlpha*invRootPi |
| 473 |
|
| 474 |
c1c = erfc(dampingAlpha*defaultCutoff) * rcuti |
| 475 |
c2c = alphaPi*constEXP*rcuti + c1c*rcuti |
| 476 |
c3c = 2.0_dp*alphaPi*alpha2 + 3.0_dp*c2c*rcuti |
| 477 |
c4c = 4.0_dp*alphaPi*alpha4 + 5.0_dp*c3c*rcuti2 |
| 478 |
c5c = 8.0_dp*alphaPi*alpha6 + 7.0_dp*c4c*rcuti2 |
| 479 |
c6c = 16.0_dp*alphaPi*alpha8 + 9.0_dp*c5c*rcuti2 |
| 480 |
else |
| 481 |
c1c = rcuti |
| 482 |
c2c = c1c*rcuti |
| 483 |
c3c = 3.0_dp*c2c*rcuti |
| 484 |
c4c = 5.0_dp*c3c*rcuti2 |
| 485 |
c5c = 7.0_dp*c4c*rcuti2 |
| 486 |
c6c = 9.0_dp*c5c*rcuti2 |
| 487 |
endif |
| 488 |
|
| 489 |
if (summationMethod .eq. REACTION_FIELD) then |
| 490 |
if (haveDielectric) then |
| 491 |
defaultCutoff2 = defaultCutoff*defaultCutoff |
| 492 |
preRF = (dielectric-1.0_dp) / & |
| 493 |
((2.0_dp*dielectric+1.0_dp)*defaultCutoff2*defaultCutoff) |
| 494 |
preRF2 = 2.0_dp*preRF |
| 495 |
else |
| 496 |
call handleError("checkSummationMethod", "Dielectric not set") |
| 497 |
endif |
| 498 |
|
| 499 |
endif |
| 500 |
|
| 501 |
if (.not.haveElectroSpline) then |
| 502 |
call buildElectroSpline() |
| 503 |
end if |
| 504 |
|
| 505 |
summationMethodChecked = .true. |
| 506 |
end subroutine checkSummationMethod |
| 507 |
|
| 508 |
|
| 509 |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
| 510 |
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 511 |
|
| 512 |
logical, intent(in) :: do_pot |
| 513 |
|
| 514 |
integer, intent(in) :: atom1, atom2 |
| 515 |
integer :: localError |
| 516 |
|
| 517 |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
| 518 |
real(kind=dp), intent(in), dimension(3) :: d |
| 519 |
real(kind=dp), intent(inout) :: vpair |
| 520 |
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 521 |
|
| 522 |
real( kind = dp ) :: pot |
| 523 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 524 |
real( kind = dp ), dimension(3,nLocal) :: f |
| 525 |
real( kind = dp ), dimension(3,nLocal) :: felec |
| 526 |
real( kind = dp ), dimension(3,nLocal) :: t |
| 527 |
|
| 528 |
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
| 529 |
real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j |
| 530 |
real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i |
| 531 |
real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j |
| 532 |
|
| 533 |
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
| 534 |
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
| 535 |
logical :: i_is_Tap, j_is_Tap |
| 536 |
integer :: me1, me2, id1, id2 |
| 537 |
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
| 538 |
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
| 539 |
real (kind=dp) :: qxx_j, qyy_j, qzz_j |
| 540 |
real (kind=dp) :: cx_i, cy_i, cz_i |
| 541 |
real (kind=dp) :: cx_j, cy_j, cz_j |
| 542 |
real (kind=dp) :: cx2, cy2, cz2 |
| 543 |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
| 544 |
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
| 545 |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
| 546 |
real (kind=dp) :: xhat, yhat, zhat |
| 547 |
real (kind=dp) :: dudx, dudy, dudz |
| 548 |
real (kind=dp) :: scale, sc2, bigR |
| 549 |
real (kind=dp) :: varEXP |
| 550 |
real (kind=dp) :: pot_term |
| 551 |
real (kind=dp) :: preVal, rfVal |
| 552 |
real (kind=dp) :: c2ri, c3ri, c4rij |
| 553 |
real (kind=dp) :: cti3, ctj3, ctidotj |
| 554 |
real (kind=dp) :: preSw, preSwSc |
| 555 |
real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2 |
| 556 |
real (kind=dp) :: xhatc4, yhatc4, zhatc4 |
| 557 |
|
| 558 |
if (.not.summationMethodChecked) then |
| 559 |
call checkSummationMethod() |
| 560 |
endif |
| 561 |
|
| 562 |
#ifdef IS_MPI |
| 563 |
me1 = atid_Row(atom1) |
| 564 |
me2 = atid_Col(atom2) |
| 565 |
#else |
| 566 |
me1 = atid(atom1) |
| 567 |
me2 = atid(atom2) |
| 568 |
#endif |
| 569 |
|
| 570 |
!! some variables we'll need independent of electrostatic type: |
| 571 |
|
| 572 |
riji = 1.0_dp / rij |
| 573 |
|
| 574 |
xhat = d(1) * riji |
| 575 |
yhat = d(2) * riji |
| 576 |
zhat = d(3) * riji |
| 577 |
|
| 578 |
!! logicals |
| 579 |
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
| 580 |
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
| 581 |
i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole |
| 582 |
i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
| 583 |
i_is_Tap = ElectrostaticMap(me1)%is_Tap |
| 584 |
|
| 585 |
j_is_Charge = ElectrostaticMap(me2)%is_Charge |
| 586 |
j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
| 587 |
j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole |
| 588 |
j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
| 589 |
j_is_Tap = ElectrostaticMap(me2)%is_Tap |
| 590 |
|
| 591 |
if (i_is_Charge) then |
| 592 |
q_i = ElectrostaticMap(me1)%charge |
| 593 |
endif |
| 594 |
|
| 595 |
if (i_is_Dipole) then |
| 596 |
mu_i = ElectrostaticMap(me1)%dipole_moment |
| 597 |
#ifdef IS_MPI |
| 598 |
uz_i(1) = eFrame_Row(3,atom1) |
| 599 |
uz_i(2) = eFrame_Row(6,atom1) |
| 600 |
uz_i(3) = eFrame_Row(9,atom1) |
| 601 |
#else |
| 602 |
uz_i(1) = eFrame(3,atom1) |
| 603 |
uz_i(2) = eFrame(6,atom1) |
| 604 |
uz_i(3) = eFrame(9,atom1) |
| 605 |
#endif |
| 606 |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 607 |
|
| 608 |
if (i_is_SplitDipole) then |
| 609 |
d_i = ElectrostaticMap(me1)%split_dipole_distance |
| 610 |
endif |
| 611 |
duduz_i = zero |
| 612 |
endif |
| 613 |
|
| 614 |
if (i_is_Quadrupole) then |
| 615 |
qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1) |
| 616 |
qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2) |
| 617 |
qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3) |
| 618 |
#ifdef IS_MPI |
| 619 |
ux_i(1) = eFrame_Row(1,atom1) |
| 620 |
ux_i(2) = eFrame_Row(4,atom1) |
| 621 |
ux_i(3) = eFrame_Row(7,atom1) |
| 622 |
uy_i(1) = eFrame_Row(2,atom1) |
| 623 |
uy_i(2) = eFrame_Row(5,atom1) |
| 624 |
uy_i(3) = eFrame_Row(8,atom1) |
| 625 |
uz_i(1) = eFrame_Row(3,atom1) |
| 626 |
uz_i(2) = eFrame_Row(6,atom1) |
| 627 |
uz_i(3) = eFrame_Row(9,atom1) |
| 628 |
#else |
| 629 |
ux_i(1) = eFrame(1,atom1) |
| 630 |
ux_i(2) = eFrame(4,atom1) |
| 631 |
ux_i(3) = eFrame(7,atom1) |
| 632 |
uy_i(1) = eFrame(2,atom1) |
| 633 |
uy_i(2) = eFrame(5,atom1) |
| 634 |
uy_i(3) = eFrame(8,atom1) |
| 635 |
uz_i(1) = eFrame(3,atom1) |
| 636 |
uz_i(2) = eFrame(6,atom1) |
| 637 |
uz_i(3) = eFrame(9,atom1) |
| 638 |
#endif |
| 639 |
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
| 640 |
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
| 641 |
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 642 |
dudux_i = zero |
| 643 |
duduy_i = zero |
| 644 |
duduz_i = zero |
| 645 |
endif |
| 646 |
|
| 647 |
if (j_is_Charge) then |
| 648 |
q_j = ElectrostaticMap(me2)%charge |
| 649 |
endif |
| 650 |
|
| 651 |
if (j_is_Dipole) then |
| 652 |
mu_j = ElectrostaticMap(me2)%dipole_moment |
| 653 |
#ifdef IS_MPI |
| 654 |
uz_j(1) = eFrame_Col(3,atom2) |
| 655 |
uz_j(2) = eFrame_Col(6,atom2) |
| 656 |
uz_j(3) = eFrame_Col(9,atom2) |
| 657 |
#else |
| 658 |
uz_j(1) = eFrame(3,atom2) |
| 659 |
uz_j(2) = eFrame(6,atom2) |
| 660 |
uz_j(3) = eFrame(9,atom2) |
| 661 |
#endif |
| 662 |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 663 |
|
| 664 |
if (j_is_SplitDipole) then |
| 665 |
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 666 |
endif |
| 667 |
duduz_j = zero |
| 668 |
endif |
| 669 |
|
| 670 |
if (j_is_Quadrupole) then |
| 671 |
qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1) |
| 672 |
qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2) |
| 673 |
qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3) |
| 674 |
#ifdef IS_MPI |
| 675 |
ux_j(1) = eFrame_Col(1,atom2) |
| 676 |
ux_j(2) = eFrame_Col(4,atom2) |
| 677 |
ux_j(3) = eFrame_Col(7,atom2) |
| 678 |
uy_j(1) = eFrame_Col(2,atom2) |
| 679 |
uy_j(2) = eFrame_Col(5,atom2) |
| 680 |
uy_j(3) = eFrame_Col(8,atom2) |
| 681 |
uz_j(1) = eFrame_Col(3,atom2) |
| 682 |
uz_j(2) = eFrame_Col(6,atom2) |
| 683 |
uz_j(3) = eFrame_Col(9,atom2) |
| 684 |
#else |
| 685 |
ux_j(1) = eFrame(1,atom2) |
| 686 |
ux_j(2) = eFrame(4,atom2) |
| 687 |
ux_j(3) = eFrame(7,atom2) |
| 688 |
uy_j(1) = eFrame(2,atom2) |
| 689 |
uy_j(2) = eFrame(5,atom2) |
| 690 |
uy_j(3) = eFrame(8,atom2) |
| 691 |
uz_j(1) = eFrame(3,atom2) |
| 692 |
uz_j(2) = eFrame(6,atom2) |
| 693 |
uz_j(3) = eFrame(9,atom2) |
| 694 |
#endif |
| 695 |
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
| 696 |
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 697 |
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 698 |
dudux_j = zero |
| 699 |
duduy_j = zero |
| 700 |
duduz_j = zero |
| 701 |
endif |
| 702 |
|
| 703 |
epot = zero |
| 704 |
dudx = zero |
| 705 |
dudy = zero |
| 706 |
dudz = zero |
| 707 |
|
| 708 |
if (i_is_Charge) then |
| 709 |
|
| 710 |
if (j_is_Charge) then |
| 711 |
if (screeningMethod .eq. DAMPED) then |
| 712 |
! assemble the damping variables |
| 713 |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 714 |
c1 = erfcVal*riji |
| 715 |
c2 = (-derfcVal + c1)*riji |
| 716 |
else |
| 717 |
c1 = riji |
| 718 |
c2 = c1*riji |
| 719 |
endif |
| 720 |
|
| 721 |
preVal = pre11 * q_i * q_j |
| 722 |
|
| 723 |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
| 724 |
vterm = preVal * (c1 - c1c) |
| 725 |
|
| 726 |
dudr = -sw * preVal * c2 |
| 727 |
|
| 728 |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 729 |
vterm = preVal * ( c1 - c1c + c2c*(rij - defaultCutoff) ) |
| 730 |
|
| 731 |
dudr = sw * preVal * (c2c - c2) |
| 732 |
|
| 733 |
elseif (summationMethod .eq. REACTION_FIELD) then |
| 734 |
rfVal = preRF*rij*rij |
| 735 |
vterm = preVal * ( riji + rfVal ) |
| 736 |
|
| 737 |
dudr = sw * preVal * ( 2.0_dp*rfVal - riji )*riji |
| 738 |
|
| 739 |
else |
| 740 |
vterm = preVal * riji*erfcVal |
| 741 |
|
| 742 |
dudr = - sw * preVal * c2 |
| 743 |
|
| 744 |
endif |
| 745 |
|
| 746 |
vpair = vpair + vterm |
| 747 |
epot = epot + sw*vterm |
| 748 |
|
| 749 |
dudx = dudx + dudr * xhat |
| 750 |
dudy = dudy + dudr * yhat |
| 751 |
dudz = dudz + dudr * zhat |
| 752 |
|
| 753 |
endif |
| 754 |
|
| 755 |
if (j_is_Dipole) then |
| 756 |
! pref is used by all the possible methods |
| 757 |
pref = pre12 * q_i * mu_j |
| 758 |
preSw = sw*pref |
| 759 |
|
| 760 |
if (summationMethod .eq. REACTION_FIELD) then |
| 761 |
ri2 = riji * riji |
| 762 |
ri3 = ri2 * riji |
| 763 |
|
| 764 |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
| 765 |
vpair = vpair + vterm |
| 766 |
epot = epot + sw*vterm |
| 767 |
|
| 768 |
dudx = dudx - preSw*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - & |
| 769 |
preRF2*uz_j(1) ) |
| 770 |
dudy = dudy - preSw*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - & |
| 771 |
preRF2*uz_j(2) ) |
| 772 |
dudz = dudz - preSw*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - & |
| 773 |
preRF2*uz_j(3) ) |
| 774 |
duduz_j(1) = duduz_j(1) - preSw * xhat * ( ri2 - preRF2*rij ) |
| 775 |
duduz_j(2) = duduz_j(2) - preSw * yhat * ( ri2 - preRF2*rij ) |
| 776 |
duduz_j(3) = duduz_j(3) - preSw * zhat * ( ri2 - preRF2*rij ) |
| 777 |
|
| 778 |
else |
| 779 |
! determine the inverse r used if we have split dipoles |
| 780 |
if (j_is_SplitDipole) then |
| 781 |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 782 |
ri = 1.0_dp / BigR |
| 783 |
scale = rij * ri |
| 784 |
else |
| 785 |
ri = riji |
| 786 |
scale = 1.0_dp |
| 787 |
endif |
| 788 |
|
| 789 |
sc2 = scale * scale |
| 790 |
|
| 791 |
if (screeningMethod .eq. DAMPED) then |
| 792 |
! assemble the damping variables |
| 793 |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 794 |
c1 = erfcVal*ri |
| 795 |
c2 = (-derfcVal + c1)*ri |
| 796 |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri |
| 797 |
else |
| 798 |
c1 = ri |
| 799 |
c2 = c1*ri |
| 800 |
c3 = 3.0_dp*c2*ri |
| 801 |
endif |
| 802 |
|
| 803 |
c2ri = c2*ri |
| 804 |
|
| 805 |
! calculate the potential |
| 806 |
pot_term = scale * c2 |
| 807 |
vterm = -pref * ct_j * pot_term |
| 808 |
vpair = vpair + vterm |
| 809 |
epot = epot + sw*vterm |
| 810 |
|
| 811 |
! calculate derivatives for forces and torques |
| 812 |
dudx = dudx - preSw*( uz_j(1)*c2ri - ct_j*xhat*sc2*c3 ) |
| 813 |
dudy = dudy - preSw*( uz_j(2)*c2ri - ct_j*yhat*sc2*c3 ) |
| 814 |
dudz = dudz - preSw*( uz_j(3)*c2ri - ct_j*zhat*sc2*c3 ) |
| 815 |
|
| 816 |
duduz_j(1) = duduz_j(1) - preSw * pot_term * xhat |
| 817 |
duduz_j(2) = duduz_j(2) - preSw * pot_term * yhat |
| 818 |
duduz_j(3) = duduz_j(3) - preSw * pot_term * zhat |
| 819 |
|
| 820 |
endif |
| 821 |
endif |
| 822 |
|
| 823 |
if (j_is_Quadrupole) then |
| 824 |
! first precalculate some necessary variables |
| 825 |
cx2 = cx_j * cx_j |
| 826 |
cy2 = cy_j * cy_j |
| 827 |
cz2 = cz_j * cz_j |
| 828 |
pref = pre14 * q_i * one_third |
| 829 |
|
| 830 |
if (screeningMethod .eq. DAMPED) then |
| 831 |
! assemble the damping variables |
| 832 |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 833 |
c1 = erfcVal*riji |
| 834 |
c2 = (-derfcVal + c1)*riji |
| 835 |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji |
| 836 |
c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji |
| 837 |
else |
| 838 |
c1 = riji |
| 839 |
c2 = c1*riji |
| 840 |
c3 = 3.0_dp*c2*riji |
| 841 |
c4 = 5.0_dp*c3*riji*riji |
| 842 |
endif |
| 843 |
|
| 844 |
! precompute variables for convenience |
| 845 |
preSw = sw*pref |
| 846 |
c2ri = c2*riji |
| 847 |
c3ri = c3*riji |
| 848 |
c4rij = c4*rij |
| 849 |
xhatdot2 = 2.0_dp*xhat*c3 |
| 850 |
yhatdot2 = 2.0_dp*yhat*c3 |
| 851 |
zhatdot2 = 2.0_dp*zhat*c3 |
| 852 |
xhatc4 = xhat*c4rij |
| 853 |
yhatc4 = yhat*c4rij |
| 854 |
zhatc4 = zhat*c4rij |
| 855 |
|
| 856 |
! calculate the potential |
| 857 |
pot_term = ( qxx_j*(cx2*c3 - c2ri) + qyy_j*(cy2*c3 - c2ri) + & |
| 858 |
qzz_j*(cz2*c3 - c2ri) ) |
| 859 |
vterm = pref * pot_term |
| 860 |
vpair = vpair + vterm |
| 861 |
epot = epot + sw*vterm |
| 862 |
|
| 863 |
! calculate derivatives for the forces and torques |
| 864 |
dudx = dudx - preSw * ( & |
| 865 |
qxx_j*(cx2*xhatc4 - (2.0_dp*cx_j*ux_j(1) + xhat)*c3ri) + & |
| 866 |
qyy_j*(cy2*xhatc4 - (2.0_dp*cy_j*uy_j(1) + xhat)*c3ri) + & |
| 867 |
qzz_j*(cz2*xhatc4 - (2.0_dp*cz_j*uz_j(1) + xhat)*c3ri) ) |
| 868 |
dudy = dudy - preSw * ( & |
| 869 |
qxx_j*(cx2*yhatc4 - (2.0_dp*cx_j*ux_j(2) + yhat)*c3ri) + & |
| 870 |
qyy_j*(cy2*yhatc4 - (2.0_dp*cy_j*uy_j(2) + yhat)*c3ri) + & |
| 871 |
qzz_j*(cz2*yhatc4 - (2.0_dp*cz_j*uz_j(2) + yhat)*c3ri) ) |
| 872 |
dudz = dudz - preSw * ( & |
| 873 |
qxx_j*(cx2*zhatc4 - (2.0_dp*cx_j*ux_j(3) + zhat)*c3ri) + & |
| 874 |
qyy_j*(cy2*zhatc4 - (2.0_dp*cy_j*uy_j(3) + zhat)*c3ri) + & |
| 875 |
qzz_j*(cz2*zhatc4 - (2.0_dp*cz_j*uz_j(3) + zhat)*c3ri) ) |
| 876 |
|
| 877 |
dudux_j(1) = dudux_j(1) + preSw*(qxx_j*cx_j*xhatdot2) |
| 878 |
dudux_j(2) = dudux_j(2) + preSw*(qxx_j*cx_j*yhatdot2) |
| 879 |
dudux_j(3) = dudux_j(3) + preSw*(qxx_j*cx_j*zhatdot2) |
| 880 |
|
| 881 |
duduy_j(1) = duduy_j(1) + preSw*(qyy_j*cy_j*xhatdot2) |
| 882 |
duduy_j(2) = duduy_j(2) + preSw*(qyy_j*cy_j*yhatdot2) |
| 883 |
duduy_j(3) = duduy_j(3) + preSw*(qyy_j*cy_j*zhatdot2) |
| 884 |
|
| 885 |
duduz_j(1) = duduz_j(1) + preSw*(qzz_j*cz_j*xhatdot2) |
| 886 |
duduz_j(2) = duduz_j(2) + preSw*(qzz_j*cz_j*yhatdot2) |
| 887 |
duduz_j(3) = duduz_j(3) + preSw*(qzz_j*cz_j*zhatdot2) |
| 888 |
|
| 889 |
|
| 890 |
endif |
| 891 |
endif |
| 892 |
|
| 893 |
if (i_is_Dipole) then |
| 894 |
|
| 895 |
if (j_is_Charge) then |
| 896 |
! variables used by all the methods |
| 897 |
pref = pre12 * q_j * mu_i |
| 898 |
preSw = sw*pref |
| 899 |
|
| 900 |
if (summationMethod .eq. REACTION_FIELD) then |
| 901 |
|
| 902 |
ri2 = riji * riji |
| 903 |
ri3 = ri2 * riji |
| 904 |
|
| 905 |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
| 906 |
vpair = vpair + vterm |
| 907 |
epot = epot + sw*vterm |
| 908 |
|
| 909 |
dudx = dudx + preSw * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - & |
| 910 |
preRF2*uz_i(1) ) |
| 911 |
dudy = dudy + preSw * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - & |
| 912 |
preRF2*uz_i(2) ) |
| 913 |
dudz = dudz + preSw * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - & |
| 914 |
preRF2*uz_i(3) ) |
| 915 |
|
| 916 |
duduz_i(1) = duduz_i(1) + preSw * xhat * ( ri2 - preRF2*rij ) |
| 917 |
duduz_i(2) = duduz_i(2) + preSw * yhat * ( ri2 - preRF2*rij ) |
| 918 |
duduz_i(3) = duduz_i(3) + preSw * zhat * ( ri2 - preRF2*rij ) |
| 919 |
|
| 920 |
else |
| 921 |
! determine inverse r if we are using split dipoles |
| 922 |
if (i_is_SplitDipole) then |
| 923 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 924 |
ri = 1.0_dp / BigR |
| 925 |
scale = rij * ri |
| 926 |
else |
| 927 |
ri = riji |
| 928 |
scale = 1.0_dp |
| 929 |
endif |
| 930 |
|
| 931 |
sc2 = scale * scale |
| 932 |
|
| 933 |
if (screeningMethod .eq. DAMPED) then |
| 934 |
! assemble the damping variables |
| 935 |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 936 |
c1 = erfcVal*ri |
| 937 |
c2 = (-derfcVal + c1)*ri |
| 938 |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri |
| 939 |
else |
| 940 |
c1 = ri |
| 941 |
c2 = c1*ri |
| 942 |
c3 = 3.0_dp*c2*ri |
| 943 |
endif |
| 944 |
|
| 945 |
c2ri = c2*ri |
| 946 |
|
| 947 |
! calculate the potential |
| 948 |
pot_term = c2 * scale |
| 949 |
vterm = pref * ct_i * pot_term |
| 950 |
vpair = vpair + vterm |
| 951 |
epot = epot + sw*vterm |
| 952 |
|
| 953 |
! calculate derivatives for the forces and torques |
| 954 |
dudx = dudx + preSw * ( uz_i(1)*c2ri - ct_i*xhat*sc2*c3 ) |
| 955 |
dudy = dudy + preSw * ( uz_i(2)*c2ri - ct_i*yhat*sc2*c3 ) |
| 956 |
dudz = dudz + preSw * ( uz_i(3)*c2ri - ct_i*zhat*sc2*c3 ) |
| 957 |
|
| 958 |
duduz_i(1) = duduz_i(1) + preSw * pot_term * xhat |
| 959 |
duduz_i(2) = duduz_i(2) + preSw * pot_term * yhat |
| 960 |
duduz_i(3) = duduz_i(3) + preSw * pot_term * zhat |
| 961 |
|
| 962 |
endif |
| 963 |
endif |
| 964 |
|
| 965 |
if (j_is_Dipole) then |
| 966 |
! variables used by all methods |
| 967 |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
| 968 |
pref = pre22 * mu_i * mu_j |
| 969 |
preSw = sw*pref |
| 970 |
|
| 971 |
if (summationMethod .eq. REACTION_FIELD) then |
| 972 |
ri2 = riji * riji |
| 973 |
ri3 = ri2 * riji |
| 974 |
ri4 = ri2 * ri2 |
| 975 |
|
| 976 |
vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - & |
| 977 |
preRF2*ct_ij ) |
| 978 |
vpair = vpair + vterm |
| 979 |
epot = epot + sw*vterm |
| 980 |
|
| 981 |
a1 = 5.0_dp * ct_i * ct_j - ct_ij |
| 982 |
|
| 983 |
dudx = dudx + preSw*3.0_dp*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 984 |
dudy = dudy + preSw*3.0_dp*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 985 |
dudz = dudz + preSw*3.0_dp*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 986 |
|
| 987 |
duduz_i(1) = duduz_i(1) + preSw*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
| 988 |
- preRF2*uz_j(1)) |
| 989 |
duduz_i(2) = duduz_i(2) + preSw*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
| 990 |
- preRF2*uz_j(2)) |
| 991 |
duduz_i(3) = duduz_i(3) + preSw*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
| 992 |
- preRF2*uz_j(3)) |
| 993 |
duduz_j(1) = duduz_j(1) + preSw*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
| 994 |
- preRF2*uz_i(1)) |
| 995 |
duduz_j(2) = duduz_j(2) + preSw*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
| 996 |
- preRF2*uz_i(2)) |
| 997 |
duduz_j(3) = duduz_j(3) + preSw*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
| 998 |
- preRF2*uz_i(3)) |
| 999 |
|
| 1000 |
else |
| 1001 |
if (i_is_SplitDipole) then |
| 1002 |
if (j_is_SplitDipole) then |
| 1003 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
| 1004 |
else |
| 1005 |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
| 1006 |
endif |
| 1007 |
ri = 1.0_dp / BigR |
| 1008 |
scale = rij * ri |
| 1009 |
else |
| 1010 |
if (j_is_SplitDipole) then |
| 1011 |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
| 1012 |
ri = 1.0_dp / BigR |
| 1013 |
scale = rij * ri |
| 1014 |
else |
| 1015 |
ri = riji |
| 1016 |
scale = 1.0_dp |
| 1017 |
endif |
| 1018 |
endif |
| 1019 |
|
| 1020 |
if (screeningMethod .eq. DAMPED) then |
| 1021 |
! assemble the damping variables |
| 1022 |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 1023 |
c1 = erfcVal*ri |
| 1024 |
c2 = (-derfcVal + c1)*ri |
| 1025 |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri |
| 1026 |
c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*ri*ri |
| 1027 |
else |
| 1028 |
c1 = ri |
| 1029 |
c2 = c1*ri |
| 1030 |
c3 = 3.0_dp*c2*ri |
| 1031 |
c4 = 5.0_dp*c3*ri*ri |
| 1032 |
endif |
| 1033 |
|
| 1034 |
! precompute variables for convenience |
| 1035 |
sc2 = scale * scale |
| 1036 |
cti3 = ct_i*sc2*c3 |
| 1037 |
ctj3 = ct_j*sc2*c3 |
| 1038 |
ctidotj = ct_i * ct_j * sc2 |
| 1039 |
preSwSc = preSw*scale |
| 1040 |
c2ri = c2*ri |
| 1041 |
c3ri = c3*ri |
| 1042 |
c4rij = c4*rij |
| 1043 |
|
| 1044 |
|
| 1045 |
! calculate the potential |
| 1046 |
pot_term = (ct_ij*c2ri - ctidotj*c3) |
| 1047 |
vterm = pref * pot_term |
| 1048 |
vpair = vpair + vterm |
| 1049 |
epot = epot + sw*vterm |
| 1050 |
|
| 1051 |
! calculate derivatives for the forces and torques |
| 1052 |
dudx = dudx + preSwSc * ( ctidotj*xhat*c4rij - & |
| 1053 |
(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*c3ri ) |
| 1054 |
dudy = dudy + preSwSc * ( ctidotj*yhat*c4rij - & |
| 1055 |
(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*c3ri ) |
| 1056 |
dudz = dudz + preSwSc * ( ctidotj*zhat*c4rij - & |
| 1057 |
(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*c3ri ) |
| 1058 |
|
| 1059 |
duduz_i(1) = duduz_i(1) + preSw * ( uz_j(1)*c2ri - ctj3*xhat ) |
| 1060 |
duduz_i(2) = duduz_i(2) + preSw * ( uz_j(2)*c2ri - ctj3*yhat ) |
| 1061 |
duduz_i(3) = duduz_i(3) + preSw * ( uz_j(3)*c2ri - ctj3*zhat ) |
| 1062 |
|
| 1063 |
duduz_j(1) = duduz_j(1) + preSw * ( uz_i(1)*c2ri - cti3*xhat ) |
| 1064 |
duduz_j(2) = duduz_j(2) + preSw * ( uz_i(2)*c2ri - cti3*yhat ) |
| 1065 |
duduz_j(3) = duduz_j(3) + preSw * ( uz_i(3)*c2ri - cti3*zhat ) |
| 1066 |
|
| 1067 |
endif |
| 1068 |
endif |
| 1069 |
endif |
| 1070 |
|
| 1071 |
if (i_is_Quadrupole) then |
| 1072 |
if (j_is_Charge) then |
| 1073 |
! precompute some necessary variables |
| 1074 |
cx2 = cx_i * cx_i |
| 1075 |
cy2 = cy_i * cy_i |
| 1076 |
cz2 = cz_i * cz_i |
| 1077 |
pref = pre14 * q_j * one_third |
| 1078 |
|
| 1079 |
if (screeningMethod .eq. DAMPED) then |
| 1080 |
! assemble the damping variables |
| 1081 |
call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
| 1082 |
c1 = erfcVal*riji |
| 1083 |
c2 = (-derfcVal + c1)*riji |
| 1084 |
c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji |
| 1085 |
c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji |
| 1086 |
else |
| 1087 |
c1 = riji |
| 1088 |
c2 = c1*riji |
| 1089 |
c3 = 3.0_dp*c2*riji |
| 1090 |
c4 = 5.0_dp*c3*riji*riji |
| 1091 |
endif |
| 1092 |
|
| 1093 |
! precompute some variables for convenience |
| 1094 |
preSw = sw*pref |
| 1095 |
c2ri = c2*riji |
| 1096 |
c3ri = c3*riji |
| 1097 |
c4rij = c4*rij |
| 1098 |
xhatdot2 = 2.0_dp*xhat*c3 |
| 1099 |
yhatdot2 = 2.0_dp*yhat*c3 |
| 1100 |
zhatdot2 = 2.0_dp*zhat*c3 |
| 1101 |
xhatc4 = xhat*c4rij |
| 1102 |
yhatc4 = yhat*c4rij |
| 1103 |
zhatc4 = zhat*c4rij |
| 1104 |
|
| 1105 |
! calculate the potential |
| 1106 |
pot_term = ( qxx_i * (cx2*c3 - c2ri) + qyy_i * (cy2*c3 - c2ri) + & |
| 1107 |
qzz_i * (cz2*c3 - c2ri) ) |
| 1108 |
|
| 1109 |
vterm = pref * pot_term |
| 1110 |
vpair = vpair + vterm |
| 1111 |
epot = epot + sw*vterm |
| 1112 |
|
| 1113 |
! calculate the derivatives for the forces and torques |
| 1114 |
dudx = dudx - preSw * ( & |
| 1115 |
qxx_i*(cx2*xhatc4 - (2.0_dp*cx_i*ux_i(1) + xhat)*c3ri) + & |
| 1116 |
qyy_i*(cy2*xhatc4 - (2.0_dp*cy_i*uy_i(1) + xhat)*c3ri) + & |
| 1117 |
qzz_i*(cz2*xhatc4 - (2.0_dp*cz_i*uz_i(1) + xhat)*c3ri) ) |
| 1118 |
dudy = dudy - preSw * ( & |
| 1119 |
qxx_i*(cx2*yhatc4 - (2.0_dp*cx_i*ux_i(2) + yhat)*c3ri) + & |
| 1120 |
qyy_i*(cy2*yhatc4 - (2.0_dp*cy_i*uy_i(2) + yhat)*c3ri) + & |
| 1121 |
qzz_i*(cz2*yhatc4 - (2.0_dp*cz_i*uz_i(2) + yhat)*c3ri) ) |
| 1122 |
dudz = dudz - preSw * ( & |
| 1123 |
qxx_i*(cx2*zhatc4 - (2.0_dp*cx_i*ux_i(3) + zhat)*c3ri) + & |
| 1124 |
qyy_i*(cy2*zhatc4 - (2.0_dp*cy_i*uy_i(3) + zhat)*c3ri) + & |
| 1125 |
qzz_i*(cz2*zhatc4 - (2.0_dp*cz_i*uz_i(3) + zhat)*c3ri) ) |
| 1126 |
|
| 1127 |
dudux_i(1) = dudux_i(1) + preSw*(qxx_i*cx_i*xhatdot2) |
| 1128 |
dudux_i(2) = dudux_i(2) + preSw*(qxx_i*cx_i*yhatdot2) |
| 1129 |
dudux_i(3) = dudux_i(3) + preSw*(qxx_i*cx_i*zhatdot2) |
| 1130 |
|
| 1131 |
duduy_i(1) = duduy_i(1) + preSw*(qyy_i*cy_i*xhatdot2) |
| 1132 |
duduy_i(2) = duduy_i(2) + preSw*(qyy_i*cy_i*yhatdot2) |
| 1133 |
duduy_i(3) = duduy_i(3) + preSw*(qyy_i*cy_i*zhatdot2) |
| 1134 |
|
| 1135 |
duduz_i(1) = duduz_i(1) + preSw*(qzz_i*cz_i*xhatdot2) |
| 1136 |
duduz_i(2) = duduz_i(2) + preSw*(qzz_i*cz_i*yhatdot2) |
| 1137 |
duduz_i(3) = duduz_i(3) + preSw*(qzz_i*cz_i*zhatdot2) |
| 1138 |
endif |
| 1139 |
endif |
| 1140 |
|
| 1141 |
|
| 1142 |
if (do_pot) then |
| 1143 |
#ifdef IS_MPI |
| 1144 |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot |
| 1145 |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot |
| 1146 |
#else |
| 1147 |
pot = pot + epot |
| 1148 |
#endif |
| 1149 |
endif |
| 1150 |
|
| 1151 |
#ifdef IS_MPI |
| 1152 |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 1153 |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 1154 |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 1155 |
|
| 1156 |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 1157 |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 1158 |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 1159 |
|
| 1160 |
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 1161 |
t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1162 |
t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1163 |
t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 1164 |
endif |
| 1165 |
if (i_is_Quadrupole) then |
| 1166 |
t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
| 1167 |
t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
| 1168 |
t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
| 1169 |
|
| 1170 |
t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
| 1171 |
t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
| 1172 |
t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
| 1173 |
endif |
| 1174 |
|
| 1175 |
if (j_is_Dipole .or. j_is_Quadrupole) then |
| 1176 |
t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 1177 |
t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 1178 |
t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 1179 |
endif |
| 1180 |
if (j_is_Quadrupole) then |
| 1181 |
t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
| 1182 |
t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
| 1183 |
t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
| 1184 |
|
| 1185 |
t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
| 1186 |
t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
| 1187 |
t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
| 1188 |
endif |
| 1189 |
|
| 1190 |
#else |
| 1191 |
f(1,atom1) = f(1,atom1) + dudx |
| 1192 |
f(2,atom1) = f(2,atom1) + dudy |
| 1193 |
f(3,atom1) = f(3,atom1) + dudz |
| 1194 |
|
| 1195 |
f(1,atom2) = f(1,atom2) - dudx |
| 1196 |
f(2,atom2) = f(2,atom2) - dudy |
| 1197 |
f(3,atom2) = f(3,atom2) - dudz |
| 1198 |
|
| 1199 |
if (i_is_Dipole .or. i_is_Quadrupole) then |
| 1200 |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1201 |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1202 |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 1203 |
endif |
| 1204 |
if (i_is_Quadrupole) then |
| 1205 |
t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2) |
| 1206 |
t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3) |
| 1207 |
t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1) |
| 1208 |
|
| 1209 |
t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2) |
| 1210 |
t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3) |
| 1211 |
t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1) |
| 1212 |
endif |
| 1213 |
|
| 1214 |
if (j_is_Dipole .or. j_is_Quadrupole) then |
| 1215 |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 1216 |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 1217 |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 1218 |
endif |
| 1219 |
if (j_is_Quadrupole) then |
| 1220 |
t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2) |
| 1221 |
t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3) |
| 1222 |
t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1) |
| 1223 |
|
| 1224 |
t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2) |
| 1225 |
t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3) |
| 1226 |
t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1) |
| 1227 |
endif |
| 1228 |
|
| 1229 |
#endif |
| 1230 |
|
| 1231 |
#ifdef IS_MPI |
| 1232 |
id1 = AtomRowToGlobal(atom1) |
| 1233 |
id2 = AtomColToGlobal(atom2) |
| 1234 |
#else |
| 1235 |
id1 = atom1 |
| 1236 |
id2 = atom2 |
| 1237 |
#endif |
| 1238 |
|
| 1239 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 1240 |
|
| 1241 |
fpair(1) = fpair(1) + dudx |
| 1242 |
fpair(2) = fpair(2) + dudy |
| 1243 |
fpair(3) = fpair(3) + dudz |
| 1244 |
|
| 1245 |
endif |
| 1246 |
|
| 1247 |
return |
| 1248 |
end subroutine doElectrostaticPair |
| 1249 |
|
| 1250 |
subroutine destroyElectrostaticTypes() |
| 1251 |
|
| 1252 |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
| 1253 |
|
| 1254 |
end subroutine destroyElectrostaticTypes |
| 1255 |
|
| 1256 |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
| 1257 |
logical, intent(in) :: do_pot |
| 1258 |
integer, intent(in) :: atom1 |
| 1259 |
integer :: atid1 |
| 1260 |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1261 |
real(kind=dp), dimension(3,nLocal) :: t |
| 1262 |
real(kind=dp) :: mu1, chg1 |
| 1263 |
real(kind=dp) :: preVal, epot, mypot |
| 1264 |
real(kind=dp) :: eix, eiy, eiz |
| 1265 |
|
| 1266 |
! this is a local only array, so we use the local atom type id's: |
| 1267 |
atid1 = atid(atom1) |
| 1268 |
|
| 1269 |
if (.not.summationMethodChecked) then |
| 1270 |
call checkSummationMethod() |
| 1271 |
endif |
| 1272 |
|
| 1273 |
if (summationMethod .eq. REACTION_FIELD) then |
| 1274 |
if (ElectrostaticMap(atid1)%is_Dipole) then |
| 1275 |
mu1 = getDipoleMoment(atid1) |
| 1276 |
|
| 1277 |
preVal = pre22 * preRF2 * mu1*mu1 |
| 1278 |
mypot = mypot - 0.5_dp*preVal |
| 1279 |
|
| 1280 |
! The self-correction term adds into the reaction field vector |
| 1281 |
|
| 1282 |
eix = preVal * eFrame(3,atom1) |
| 1283 |
eiy = preVal * eFrame(6,atom1) |
| 1284 |
eiz = preVal * eFrame(9,atom1) |
| 1285 |
|
| 1286 |
! once again, this is self-self, so only the local arrays are needed |
| 1287 |
! even for MPI jobs: |
| 1288 |
|
| 1289 |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
| 1290 |
eFrame(9,atom1)*eiy |
| 1291 |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
| 1292 |
eFrame(3,atom1)*eiz |
| 1293 |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
| 1294 |
eFrame(6,atom1)*eix |
| 1295 |
|
| 1296 |
endif |
| 1297 |
|
| 1298 |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
| 1299 |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
| 1300 |
if (ElectrostaticMap(atid1)%is_Charge) then |
| 1301 |
chg1 = getCharge(atid1) |
| 1302 |
|
| 1303 |
if (screeningMethod .eq. DAMPED) then |
| 1304 |
mypot = mypot - 0.5_dp*(c1c + alphaPi) * chg1 * chg1 * pre11 |
| 1305 |
|
| 1306 |
else |
| 1307 |
mypot = mypot - 0.5_dp*(rcuti * chg1 * chg1) * pre11 |
| 1308 |
|
| 1309 |
endif |
| 1310 |
endif |
| 1311 |
endif |
| 1312 |
|
| 1313 |
return |
| 1314 |
end subroutine self_self |
| 1315 |
|
| 1316 |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
| 1317 |
f, t, do_pot) |
| 1318 |
logical, intent(in) :: do_pot |
| 1319 |
integer, intent(in) :: atom1 |
| 1320 |
integer, intent(in) :: atom2 |
| 1321 |
logical :: i_is_Charge, j_is_Charge |
| 1322 |
logical :: i_is_Dipole, j_is_Dipole |
| 1323 |
integer :: atid1 |
| 1324 |
integer :: atid2 |
| 1325 |
real(kind=dp), intent(in) :: rij |
| 1326 |
real(kind=dp), intent(in) :: sw |
| 1327 |
real(kind=dp), intent(in), dimension(3) :: d |
| 1328 |
real(kind=dp), intent(inout) :: vpair |
| 1329 |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1330 |
real(kind=dp), dimension(3,nLocal) :: f |
| 1331 |
real(kind=dp), dimension(3,nLocal) :: t |
| 1332 |
real (kind = dp), dimension(3) :: duduz_i |
| 1333 |
real (kind = dp), dimension(3) :: duduz_j |
| 1334 |
real (kind = dp), dimension(3) :: uz_i |
| 1335 |
real (kind = dp), dimension(3) :: uz_j |
| 1336 |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
| 1337 |
real(kind=dp) :: xhat, yhat, zhat |
| 1338 |
real(kind=dp) :: ct_i, ct_j |
| 1339 |
real(kind=dp) :: ri2, ri3, riji, vterm |
| 1340 |
real(kind=dp) :: pref, preVal, rfVal, myPot |
| 1341 |
real(kind=dp) :: dudx, dudy, dudz, dudr |
| 1342 |
|
| 1343 |
if (.not.summationMethodChecked) then |
| 1344 |
call checkSummationMethod() |
| 1345 |
endif |
| 1346 |
|
| 1347 |
dudx = zero |
| 1348 |
dudy = zero |
| 1349 |
dudz = zero |
| 1350 |
|
| 1351 |
riji = 1.0_dp/rij |
| 1352 |
|
| 1353 |
xhat = d(1) * riji |
| 1354 |
yhat = d(2) * riji |
| 1355 |
zhat = d(3) * riji |
| 1356 |
|
| 1357 |
! this is a local only array, so we use the local atom type id's: |
| 1358 |
atid1 = atid(atom1) |
| 1359 |
atid2 = atid(atom2) |
| 1360 |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
| 1361 |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
| 1362 |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
| 1363 |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
| 1364 |
|
| 1365 |
if (i_is_Charge.and.j_is_Charge) then |
| 1366 |
q_i = ElectrostaticMap(atid1)%charge |
| 1367 |
q_j = ElectrostaticMap(atid2)%charge |
| 1368 |
|
| 1369 |
preVal = pre11 * q_i * q_j |
| 1370 |
rfVal = preRF*rij*rij |
| 1371 |
vterm = preVal * rfVal |
| 1372 |
|
| 1373 |
myPot = myPot + sw*vterm |
| 1374 |
|
| 1375 |
dudr = sw*preVal * 2.0_dp*rfVal*riji |
| 1376 |
|
| 1377 |
dudx = dudx + dudr * xhat |
| 1378 |
dudy = dudy + dudr * yhat |
| 1379 |
dudz = dudz + dudr * zhat |
| 1380 |
|
| 1381 |
elseif (i_is_Charge.and.j_is_Dipole) then |
| 1382 |
q_i = ElectrostaticMap(atid1)%charge |
| 1383 |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
| 1384 |
uz_j(1) = eFrame(3,atom2) |
| 1385 |
uz_j(2) = eFrame(6,atom2) |
| 1386 |
uz_j(3) = eFrame(9,atom2) |
| 1387 |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 1388 |
|
| 1389 |
ri2 = riji * riji |
| 1390 |
ri3 = ri2 * riji |
| 1391 |
|
| 1392 |
pref = pre12 * q_i * mu_j |
| 1393 |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
| 1394 |
myPot = myPot + sw*vterm |
| 1395 |
|
| 1396 |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) & |
| 1397 |
- preRF2*uz_j(1) ) |
| 1398 |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) & |
| 1399 |
- preRF2*uz_j(2) ) |
| 1400 |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) & |
| 1401 |
- preRF2*uz_j(3) ) |
| 1402 |
|
| 1403 |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
| 1404 |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
| 1405 |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
| 1406 |
|
| 1407 |
elseif (i_is_Dipole.and.j_is_Charge) then |
| 1408 |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
| 1409 |
q_j = ElectrostaticMap(atid2)%charge |
| 1410 |
uz_i(1) = eFrame(3,atom1) |
| 1411 |
uz_i(2) = eFrame(6,atom1) |
| 1412 |
uz_i(3) = eFrame(9,atom1) |
| 1413 |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 1414 |
|
| 1415 |
ri2 = riji * riji |
| 1416 |
ri3 = ri2 * riji |
| 1417 |
|
| 1418 |
pref = pre12 * q_j * mu_i |
| 1419 |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
| 1420 |
myPot = myPot + sw*vterm |
| 1421 |
|
| 1422 |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) & |
| 1423 |
- preRF2*uz_i(1) ) |
| 1424 |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) & |
| 1425 |
- preRF2*uz_i(2) ) |
| 1426 |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) & |
| 1427 |
- preRF2*uz_i(3) ) |
| 1428 |
|
| 1429 |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
| 1430 |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
| 1431 |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
| 1432 |
|
| 1433 |
endif |
| 1434 |
|
| 1435 |
|
| 1436 |
! accumulate the forces and torques resulting from the self term |
| 1437 |
f(1,atom1) = f(1,atom1) + dudx |
| 1438 |
f(2,atom1) = f(2,atom1) + dudy |
| 1439 |
f(3,atom1) = f(3,atom1) + dudz |
| 1440 |
|
| 1441 |
f(1,atom2) = f(1,atom2) - dudx |
| 1442 |
f(2,atom2) = f(2,atom2) - dudy |
| 1443 |
f(3,atom2) = f(3,atom2) - dudz |
| 1444 |
|
| 1445 |
if (i_is_Dipole) then |
| 1446 |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
| 1447 |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
| 1448 |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
| 1449 |
elseif (j_is_Dipole) then |
| 1450 |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
| 1451 |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
| 1452 |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
| 1453 |
endif |
| 1454 |
|
| 1455 |
return |
| 1456 |
end subroutine rf_self_excludes |
| 1457 |
|
| 1458 |
subroutine accumulate_box_dipole(atom1, eFrame, d, pChg, nChg, pChgPos, & |
| 1459 |
nChgPos, dipVec, pChgCount, nChgCount) |
| 1460 |
integer, intent(in) :: atom1 |
| 1461 |
logical :: i_is_Charge |
| 1462 |
logical :: i_is_Dipole |
| 1463 |
integer :: atid1 |
| 1464 |
integer :: pChgCount |
| 1465 |
integer :: nChgCount |
| 1466 |
real(kind=dp), intent(in), dimension(3) :: d |
| 1467 |
real(kind=dp), dimension(9,nLocal) :: eFrame |
| 1468 |
real(kind=dp) :: pChg |
| 1469 |
real(kind=dp) :: nChg |
| 1470 |
real(kind=dp), dimension(3) :: pChgPos |
| 1471 |
real(kind=dp), dimension(3) :: nChgPos |
| 1472 |
real(kind=dp), dimension(3) :: dipVec |
| 1473 |
real(kind=dp), dimension(3) :: uz_i |
| 1474 |
real(kind=dp), dimension(3) :: pos |
| 1475 |
real(kind=dp) :: q_i, mu_i |
| 1476 |
real(kind=dp) :: pref, preVal |
| 1477 |
|
| 1478 |
if (.not.summationMethodChecked) then |
| 1479 |
call checkSummationMethod() |
| 1480 |
endif |
| 1481 |
|
| 1482 |
! this is a local only array, so we use the local atom type id's: |
| 1483 |
atid1 = atid(atom1) |
| 1484 |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
| 1485 |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
| 1486 |
|
| 1487 |
if (i_is_Charge) then |
| 1488 |
q_i = ElectrostaticMap(atid1)%charge |
| 1489 |
! convert to the proper units |
| 1490 |
q_i = q_i * chargeToC |
| 1491 |
pos = d * angstromToM |
| 1492 |
|
| 1493 |
if (q_i.le.0.0_dp) then |
| 1494 |
nChg = nChg - q_i |
| 1495 |
nChgPos(1) = nChgPos(1) + pos(1) |
| 1496 |
nChgPos(2) = nChgPos(2) + pos(2) |
| 1497 |
nChgPos(3) = nChgPos(3) + pos(3) |
| 1498 |
nChgCount = nChgCount + 1 |
| 1499 |
|
| 1500 |
else |
| 1501 |
pChg = pChg + q_i |
| 1502 |
pChgPos(1) = pChgPos(1) + pos(1) |
| 1503 |
pChgPos(2) = pChgPos(2) + pos(2) |
| 1504 |
pChgPos(3) = pChgPos(3) + pos(3) |
| 1505 |
pChgCount = pChgCount + 1 |
| 1506 |
|
| 1507 |
endif |
| 1508 |
|
| 1509 |
endif |
| 1510 |
|
| 1511 |
if (i_is_Dipole) then |
| 1512 |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
| 1513 |
uz_i(1) = eFrame(3,atom1) |
| 1514 |
uz_i(2) = eFrame(6,atom1) |
| 1515 |
uz_i(3) = eFrame(9,atom1) |
| 1516 |
! convert to the proper units |
| 1517 |
mu_i = mu_i * debyeToCm |
| 1518 |
|
| 1519 |
dipVec(1) = dipVec(1) + uz_i(1)*mu_i |
| 1520 |
dipVec(2) = dipVec(2) + uz_i(2)*mu_i |
| 1521 |
dipVec(3) = dipVec(3) + uz_i(3)*mu_i |
| 1522 |
|
| 1523 |
endif |
| 1524 |
|
| 1525 |
return |
| 1526 |
end subroutine accumulate_box_dipole |
| 1527 |
|
| 1528 |
end module electrostatic_module |
