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PRIVATE |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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|
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!! these prefactors convert the multipole interactions into kcal / mol |
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!! all were computed assuming distances are measured in angstroms |
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!! Charge-Charge, assuming charges are measured in electrons |
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!! This unit is also known affectionately as an esu centi-barn. |
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real(kind=dp), parameter :: pre14 = 69.13373_dp |
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|
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!! variables to handle different summation methods for long-range electrostatics: |
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integer, save :: summationMethod = NONE |
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real(kind=DP), save :: defaultCutoff = 0.0_DP |
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logical, save :: haveDefaultCutoff = .false. |
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real(kind=DP), save :: dampingAlpha = 0.0_DP |
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logical, save :: haveDampingAlpha = .false. |
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real(kind=DP), save :: dielectric = 0.0_DP |
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logical, save :: haveDielectric = .false. |
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real(kind=DP), save :: constERFC = 0.0_DP |
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real(kind=DP), save :: constEXP = 0.0_DP |
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logical, save :: haveDWAconstants = .false. |
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|
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|
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public :: setElectrostaticSummationMethod |
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public :: setElectrostaticCutoffRadius |
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public :: setDampedWolfAlpha |
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public :: setReactionFieldDielectric |
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public :: newElectrostaticType |
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public :: setCharge |
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public :: setDipoleMoment |
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type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
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contains |
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|
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subroutine setElectrostaticSummationMethod(the_ESM) |
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|
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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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end subroutine setElectrostaticSummationMethod |
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|
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subroutine setElectrostaticCutoffRadius(thisRcut) |
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real(kind=dp), intent(in) :: thisRcut |
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defaultCutoff = thisRcut |
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haveDefaultCutoff = .true. |
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end subroutine setElectrostaticCutoffRadius |
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|
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subroutine setDampedWolfAlpha(thisAlpha) |
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real(kind=dp), intent(in) :: thisAlpha |
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dampingAlpha = thisAlpha |
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haveDampingAlpha = .true. |
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end subroutine setDampedWolfAlpha |
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|
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subroutine setReactionFieldDielectric(thisDielectric) |
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real(kind=dp), intent(in) :: thisDielectric |
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dielectric = thisDielectric |
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haveDielectric = .true. |
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end subroutine setReactionFieldDielectric |
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|
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subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
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is_SplitDipole, is_Quadrupole, is_Tap, status) |
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dm = ElectrostaticMap(atid)%dipole_moment |
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end function getDipoleMoment |
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|
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subroutine checkSummationMethod() |
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|
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if (summationMethod .eq. DAMPED_WOLF) then |
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if (.not.haveDWAconstants) then |
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|
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if (.not.haveDampingAlpha) then |
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call handleError("checkSummationMethod", "no Damping Alpha set!") |
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endif |
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|
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if (.not.have....) |
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constEXP = |
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constERFC = |
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|
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haveDWAconstants = .true. |
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endif |
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endif |
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|
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end subroutine checkSummationMethod |
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|
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|
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|
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subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
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vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
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|
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call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
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return |
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end if |
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|
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if (.not.summationMethodChecked) then |
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call checkSummationMethod() |
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endif |
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|
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|
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#ifdef IS_MPI |
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me1 = atid_Row(atom1) |
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me2 = atid_Col(atom2) |
