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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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logical, save :: summationMethodChecked = .false. |
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real(kind=DP), save :: defaultCutoff = 0.0_DP |
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logical, save :: haveDefaultCutoff = .false. |
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real(kind=DP), save :: dampingAlpha = 0.0_DP |
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logical, save :: haveDampingAlpha = .false. |
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real(kind=DP), save :: dielectric = 0.0_DP |
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logical, save :: haveDielectric = .false. |
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real(kind=DP), save :: constERFC = 0.0_DP |
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real(kind=DP), save :: constEXP = 0.0_DP |
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logical, save :: haveDWAconstants = .false. |
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real(kind=dp), save :: rcuti = 0.0_dp |
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real(kind=dp), save :: rcuti2 = 0.0_dp |
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real(kind=dp), save :: rcuti3 = 0.0_dp |
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real(kind=dp), save :: rcuti4 = 0.0_dp |
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|
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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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contains |
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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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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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subroutine checkSummationMethod() |
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|
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if (.not.haveDefaultCutoff) then |
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call handleError("checkSummationMethod", "no Default Cutoff set!") |
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endif |
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|
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rcuti = 1.0d0 / defaultCutoff |
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rcuti2 = rcuti*rcuti |
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rcuti3 = rcuti2*rcuti |
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rcuti4 = rcuti2*rcuti2 |
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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.haveDefaultCutoff) then |
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call handleError("checkSummationMethod", "no Default Cutoff set!") |
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endif |
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|
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constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
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constERFC = erfc(dampingAlpha*defaultCutoff) |
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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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if (summationMethod .eq. REACTION_FIELD) then |
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if (.not.haveDielectric) then |
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call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
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endif |
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endif |
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|
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summationMethodChecked = .true. |
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end subroutine checkSummationMethod |
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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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vpair, fpair, pot, eFrame, f, t, do_pot) |
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logical, intent(in) :: do_pot |
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integer, intent(in) :: atom1, atom2 |
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integer :: localError |
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integer, intent(in) :: corrMethod |
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real(kind=dp), intent(in) :: rij, r2, sw, rcuti |
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real(kind=dp), intent(in) :: rij, r2, sw |
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real(kind=dp), intent(in), dimension(3) :: d |
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real(kind=dp), intent(inout) :: vpair |
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real(kind=dp), intent(inout), dimension(3) :: fpair |
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real (kind=dp) :: xhat, yhat, zhat |
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real (kind=dp) :: dudx, dudy, dudz |
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real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
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real (kind=dp) :: rcuti2, rcuti3, rcuti4 |
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if (.not.allocated(ElectrostaticMap)) then |
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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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if (.not.summationMethodChecked) then |
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call checkSummationMethod() |
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|
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endif |
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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) |
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xhat = d(1) * riji |
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yhat = d(2) * riji |
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zhat = d(3) * riji |
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rcuti2 = rcuti*rcuti |
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rcuti3 = rcuti2*rcuti |
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rcuti4 = rcuti2*rcuti2 |
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swi = 1.0d0 / sw |
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if (j_is_Charge) then |
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if (corrMethod .eq. 1) then |
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if (summationMethod .eq. UNDAMPED_WOLF) then |
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vterm = pre11 * q_i * q_j * (riji - rcuti) |
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vpair = vpair + vterm |
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pref = sw * pre12 * q_i * mu_j |
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if (corrMethod .eq. 1) then |
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if (summationMethod .eq. UNDAMPED_WOLF) then |
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ri2 = riji * riji |
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ri3 = ri2 * riji |
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pref = sw * pre14 * q_i / 3.0_dp |
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if (corrMethod .eq. 1) then |
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if (summationMethod .eq. UNDAMPED_WOLF) then |
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vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
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qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
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qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
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pref = sw * pre12 * q_j * mu_i |
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if (corrMethod .eq. 1) then |
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if (summationMethod .eq. UNDAMPED_WOLF) then |
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ri2 = riji * riji |
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ri3 = ri2 * riji |
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pref = sw * pre22 * mu_i * mu_j |
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if (corrMethod .eq. 1) then |
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if (summationMethod .eq. UNDAMPED_WOLF) then |
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ri2 = riji * riji |
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ri3 = ri2 * riji |
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ri4 = ri2 * ri2 |
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pref = sw * pre14 * q_j / 3.0_dp |
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if (corrMethod .eq. 1) then |
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if (summationMethod .eq. UNDAMPED_WOLF) then |
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vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
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qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
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qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
