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PRIVATE |
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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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!! 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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constERFC = derfc(dampingAlpha*defaultCutoff) |
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invRootPi = 0.56418958354775628695d0 |
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alphaPi = 2*dampingAlpha*invRootPi |
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< |
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> |
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haveDWAconstants = .true. |
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endif |
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endif |
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real (kind=dp) :: dudx, dudy, dudz |
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real (kind=dp) :: scale, sc2, bigR |
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real (kind=dp) :: varERFC, varEXP |
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real (kind=dp) :: limScale |
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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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!! some variables we'll need independent of electrostatic type: |
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riji = 1.0d0 / rij |
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< |
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> |
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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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vpair = vpair + vterm |
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epot = epot + sw*vterm |
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< |
dudr = -sw*pre11*q_i*q_j * (riji*riji*riji - rcuti2*rcuti) |
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> |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
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dudx = dudx + dudr * d(1) |
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dudy = dudy + dudr * d(2) |
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vpair = vpair + vterm |
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epot = epot + sw*vterm |
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< |
dudr = -sw*pre11*q_i*q_j * ( riji*(varERFC*riji*riji & |
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+ alphaPi*varEXP) & |
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< |
- rcuti*(constERFC*rcuti2 & |
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+ alphaPi*constEXP) ) |
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> |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
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> |
+ alphaPi*varEXP) & |
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> |
- (constERFC*rcuti2 & |
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+ alphaPi*constEXP)) ) |
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dudx = dudx + dudr * d(1) |
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dudy = dudy + dudr * d(2) |
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if (do_pot) then |
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#ifdef IS_MPI |
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< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
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< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
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> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
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pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
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#else |
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pot = pot + epot |
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#endif |
