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chrisfen |
999 |
subroutine doMultipolePair(atom1, atom2, d, rij, r2, rcut, sw, & |
| 2 |
gezelter |
1467 |
vpair, pot, eFrame, f, t) |
| 3 |
chrisfen |
999 |
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!*************************************************************** |
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! doMultipolePair evaluates the potential, forces, and torques |
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! between point multipoles. It is based on the ewald2 real |
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! space routine in the MDMULP code written by W. Smith and |
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! available from the CCP5 website. |
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! |
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! We're using the damped real space portion of the Ewald sum |
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! as the entire interaction. Details on this portion of the |
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! sum can be found in: |
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! |
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! "Point Multipoles in the Ewald Summation (Revisited)," by |
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! W. Smith, CCP5 Newsletter, 46, pp. 18-30 (1998). |
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! |
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!************************************************************** |
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integer, intent(in) :: atom1, atom2 |
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real(kind=dp), intent(in) :: rij, r2, sw, rcut |
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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 ) :: pot |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
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real( kind = dp ), dimension(3,nLocal) :: f |
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real( kind = dp ), dimension(3,nLocal) :: t |
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logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
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logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
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integer :: me1, me2, id1, id2 |
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real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
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real (kind=dp) :: qxx_i, qyy_i, qzz_i |
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real (kind=dp) :: qxx_j, qyy_j, qzz_j |
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real (kind=dp) :: epot, qii, alsq2, alsq2n, exp2a, ralpha |
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real (kind=dp), dimension(3) :: ftm, ttm_i, ttm_j |
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real (kind=dp), dimension(3) :: qir, qjr, qidj, qjdi, qiqjr, qjqir |
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real (kind=dp), dimension(3) :: dixdj, qixqj, dixr, djxr, rxqir, rxqjr |
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real (kind=dp), dimension(3) :: dixqjr, djxqir, rxqidj, rxqjdi, rxqijr |
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real (kind=dp), dimension(3) :: rxqjir, qjrxqir |
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real (kind=dp), dimension(6) :: bn |
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real (kind=dp), dimension(10) :: sc |
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real (kind=dp), dimension(9) :: gl |
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real(kind=dp) :: a1, a2, a3, a4, a5, p |
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DATA A1,A2,A3/0.254829592,-0.284496736,1.421413741/ |
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DATA A4,A5,P/-1.453152027,1.061405429,0.3275911/ |
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if (.not.summationMethodChecked) then |
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call checkSummationMethod() |
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endif |
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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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#else |
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me1 = atid(atom1) |
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me2 = atid(atom2) |
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#endif |
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! logicals |
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i_is_Charge = ElectrostaticMap(me1)%is_Charge |
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i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
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i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole |
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j_is_Charge = ElectrostaticMap(me2)%is_Charge |
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j_is_Dipole = ElectrostaticMap(me2)%is_Dipole |
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j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole |
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if (i_is_Charge) then |
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q_i = ElectrostaticMap(me1)%charge |
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else |
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q_i = 0.0_dp |
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endif |
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if (j_is_Charge) then |
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q_j = ElectrostaticMap(me2)%charge |
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else |
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q_j = 0.0_dp |
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endif |
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if (i_is_Dipole) then |
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mu_i = ElectrostaticMap(me1)%dipole_moment |
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#ifdef IS_MPI |
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d_i(1) = eFrame_Row(3,atom1) |
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d_i(2) = eFrame_Row(6,atom1) |
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d_i(3) = eFrame_Row(9,atom1) |
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#else |
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d_i(1) = eFrame(3,atom1) |
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d_i(2) = eFrame(6,atom1) |
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d_i(3) = eFrame(9,atom1) |
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#endif |
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d_i = d_i * mu_i |
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else |
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d_i = 0.0_dp |
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endif |
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if (j_is_Dipole) then |
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mu_j = ElectrostaticMap(me2)%dipole_moment |
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#ifdef IS_MPI |
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d_j(1) = eFrame_Col(3,atom2) |
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d_j(2) = eFrame_Col(6,atom2) |
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d_j(3) = eFrame_Col(9,atom2) |
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#else |
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d_j(1) = eFrame(3,atom2) |
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d_j(2) = eFrame(6,atom2) |
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d_j(3) = eFrame(9,atom2) |
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#endif |
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d_j = d_j * mu_j |
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else |
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d_j = 0.0_dp |
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endif |
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if (i_is_Quadrupole) then |
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qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1) |
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qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2) |
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qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3) |
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#ifdef IS_MPI |
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qpole_i(1) = qxx_i * eFrame_Row(1,atom1) |
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qpole_i(2) = qxx_i * eFrame_Row(4,atom1) |
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qpole_i(3) = qxx_i * eFrame_Row(7,atom1) |
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qpole_i(4) = qyy_i * eFrame_Row(2,atom1) |
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qpole_i(5) = qyy_i * eFrame_Row(5,atom1) |
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qpole_i(6) = qyy_i * eFrame_Row(8,atom1) |
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qpole_i(7) = qzz_i * eFrame_Row(3,atom1) |
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qpole_i(8) = qzz_i * eFrame_Row(6,atom1) |
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qpole_i(9) = qzz_i * eFrame_Row(9,atom1) |
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#else |
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qpole_i(1) = qxx_i * eFrame(1,atom1) |
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qpole_i(2) = qxx_i * eFrame(4,atom1) |
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qpole_i(3) = qxx_i * eFrame(7,atom1) |
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qpole_i(4) = qyy_i * eFrame(2,atom1) |
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qpole_i(5) = qyy_i * eFrame(5,atom1) |
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qpole_i(6) = qyy_i * eFrame(8,atom1) |
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qpole_i(7) = qzz_i * eFrame(3,atom1) |
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qpole_i(8) = qzz_i * eFrame(6,atom1) |
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qpole_i(9) = qzz_i * eFrame(9,atom1) |
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#endif |
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else |
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qpole_i = 0.0_dp |
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endif |
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if (j_is_Quadrupole) then |
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qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1) |
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qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2) |
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qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3) |
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#ifdef IS_MPI |
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qpole_j(1) = qxx_j * eFrame_Col(1,atom2) |
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qpole_j(2) = qxx_j * eFrame_Col(4,atom2) |
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qpole_j(3) = qxx_j * eFrame_Col(7,atom2) |
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qpole_j(4) = qyy_j * eFrame_Col(2,atom2) |
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qpole_j(5) = qyy_j * eFrame_Col(5,atom2) |
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qpole_j(6) = qyy_j * eFrame_Col(8,atom2) |
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qpole_j(7) = qzz_j * eFrame_Col(3,atom2) |
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qpole_j(8) = qzz_j * eFrame_Col(6,atom2) |
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qpole_j(9) = qzz_j * eFrame_Col(9,atom2) |
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#else |
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qpole_j(1) = qxx_j * eFrame(1,atom2) |
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qpole_j(2) = qxx_j * eFrame(4,atom2) |
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qpole_j(3) = qxx_j * eFrame(7,atom2) |
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qpole_j(4) = qyy_j * eFrame(2,atom2) |
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qpole_j(5) = qyy_j * eFrame(5,atom2) |
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qpole_j(6) = qyy_j * eFrame(8,atom2) |
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qpole_j(7) = qzz_j * eFrame(3,atom2) |
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qpole_j(8) = qzz_j * eFrame(6,atom2) |
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qpole_j(9) = qzz_j * eFrame(9,atom2) |
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#endif |
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else |
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qpole_j = 0.0_dp |
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endif |
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! |
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! INITIALISE TEMPORARY FORCE AND TORQUE ACCUMULATORS |
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! |
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| 177 |
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ftm = 0.0 |
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ttm_i = 0.0 |
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ttm_j = 0.0 |
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| 181 |
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ri = 1.0_dp / rij |
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ri2 = ri * ri |
| 183 |
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! |
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! CALCULATE BN FUNCTIONS |
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! |
| 187 |
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if (screeningMethod .eq. DAMPED) then |
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! assemble the damping variables |
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call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal) |
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else |
| 191 |
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dampingAlpha = 0.0_dp |
| 192 |
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erfcVal = 1.0_dp |
| 193 |
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endif |
| 194 |
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| 195 |
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rrtpi = 1.0 / sqrt(pi) |
| 196 |
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alsq2 = 2.0 * dampingAlpha**2 |
| 197 |
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ralpi = 0.0 |
| 198 |
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if(dampingAlpha .gt. 0.0) ralpi = rrtpi / dampingAlpha |
| 199 |
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| 200 |
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alphar = dampingAlpha * rij |
| 201 |
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t = 1.0 / (1.0 + p*alphar) |
| 202 |
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exp2a = exp(-alphar**2) |
| 203 |
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bn(1) = ((((a5*t+a4)*t+a3)*t+a2)*t+a1) * t * exp2a * ri |
| 204 |
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alsq2n = ralpi |
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| 206 |
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do n = 1, 5 |
| 207 |
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bfac = real(n+n-1, kind=dp) |
| 208 |
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alsq2n = alsq2*alsq2n |
| 209 |
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bn(n+1) = ri2 * (bfac*bn(n) + alsq2n*exp2a) |
| 210 |
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enddo |
| 211 |
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| 212 |
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ralpha = dampingAlpha * rij |
| 213 |
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bn(0) = erfcVal * ri |
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alsq2 = 2.0d0 * dampingAlpha**2 |
| 215 |
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alsq2n = 0.0d0 |
| 216 |
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if (dampingAlpha .gt. 0.0_dp) alsq2n = 1.0_dp / (sqrtpi*dampingAlpha) |
| 217 |
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exp2a = exp(-ralpha**2) |
| 218 |
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do m = 1, 5 |
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bfac = real(m+m-1, kind=dp) |
| 220 |
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alsq2n = alsq2 * alsq2n |
| 221 |
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bn(m) = (bfac*bn(m-1)+alsq2n*exp2a) / r2 |
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end do |
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! |
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! CONSTRUCT AUXILIARY VECTORS |
| 226 |
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! |
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| 228 |
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dixdj(1) = d_i(2)*d_j(3) - d_i(3)*d_j(2) |
| 229 |
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dixdj(2) = d_i(3)*d_j(1) - d_i(1)*d_j(3) |
| 230 |
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dixdj(3) = d_i(1)*d_j(2) - d_i(2)*d_j(1) |
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dixr(1) = d_i(2)*d(3) - d_i(3)*d(2) |
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dixr(2) = d_i(3)*d(1) - d_i(1)*d(3) |
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dixr(3) = d_i(1)*d(2) - d_i(2)*d(1) |
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| 236 |
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djxr(1) = d_j(2)*d(3) - d_j(3)*d(2) |
| 237 |
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djxr(2) = d_j(3)*d(1) - d_j(1)*d(3) |
| 238 |
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djxr(3) = d_j(1)*d(2) - d_j(2)*d(1) |
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| 240 |
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qir(1) = qpole_i(1)*d(1) + qpole_i(4)*d(2) + qpole_i(7)*d(3) |
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qir(2) = qpole_i(2)*d(1) + qpole_i(5)*d(2) + qpole_i(8)*d(3) |
| 242 |
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qir(3) = qpole_i(3)*d(1) + qpole_i(6)*d(2) + qpole_i(9)*d(3) |
| 243 |
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| 244 |
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qjr(1) = qpole_j(1)*d(1) + qpole_j(4)*d(2) + qpole_j(7)*d(3) |
| 245 |
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qjr(2) = qpole_j(2)*d(1) + qpole_j(5)*d(2) + qpole_j(8)*d(3) |
| 246 |
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qjr(3) = qpole_j(3)*d(1) + qpole_j(6)*d(2) + qpole_j(9)*d(3) |
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| 248 |
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qiqjr(1) = qpole_i(1)*qjr(1) + qpole_i(4)*qjr(2) + qpole_i(7)*qjr(3) |
| 249 |
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qiqjr(2) = qpole_i(2)*qjr(1) + qpole_i(5)*qjr(2) + qpole_i(8)*qjr(3) |
| 250 |
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qiqjr(3) = qpole_i(3)*qjr(1) + qpole_i(6)*qjr(2) + qpole_i(9)*qjr(3) |
| 251 |
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| 252 |
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| 253 |
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qjqir(1) = qpole_j(1)*QIR(1) + qpole_j(4)*QIR(2) + qpole_j(7)*QIR(3) |
| 254 |
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qjqir(2) = qpole_j(2)*QIR(1) + qpole_j(5)*QIR(2) + qpole_j(8)*QIR(3) |
| 255 |
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qjqir(3) = qpole_j(3)*QIR(1) + qpole_j(6)*QIR(2) + qpole_j(9)*QIR(3) |
| 256 |
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| 257 |
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qixqj(1) = qpole_i(2)*qpole_j(3) + qpole_i(5)*qpole_j(6) + & |
| 258 |
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qpole_i(8)*qpole_j(9) - qpole_i(3)*qpole_j(2) - & |
| 259 |
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qpole_i(6)*qpole_j(5) - qpole_i(9)*qpole_j(8) |
| 260 |
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| 261 |
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qixqj(2) = qpole_i(3)*qpole_j(1) + qpole_i(6)*qpole_j(4) + & |
| 262 |
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qpole_i(9)*qpole_j(7) - qpole_i(1)*qpole_j(3) - & |
| 263 |
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qpole_i(4)*qpole_j(6) - qpole_i(7)*qpole_j(9) |
| 264 |
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| 265 |
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qixqj(3) = qpole_i(1)*qpole_j(2) + qpole_i(4)*qpole_j(5) + & |
| 266 |
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qpole_i(7)*qpole_j(8) - qpole_i(2)*qpole_j(1) - & |
| 267 |
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qpole_i(5)*qpole_j(4) - qpole_i(8)*qpole_j(7) |
| 268 |
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| 269 |
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rxqir(1) = d(2)*qir(3) - d(3)*qir(2) |
| 270 |
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rxqir(2) = d(3)*qir(1) - d(1)*qir(3) |
| 271 |
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rxqir(3) = d(1)*qir(2) - d(2)*qir(1) |
| 272 |
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| 273 |
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rxqjr(1) = d(2)*qjr(3) - d(3)*qjr(2) |
| 274 |
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rxqjr(2) = d(3)*qjr(1) - d(1)*qjr(3) |
| 275 |
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rxqjr(3) = d(1)*qjr(2) - d(2)*qjr(1) |
| 276 |
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| 277 |
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rxqijr(1) = d(2)*qiqjr(3) - d(3)*qiqjr(2) |
| 278 |
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rxqijr(2) = d(3)*qiqjr(1) - d(1)*qiqjr(3) |
| 279 |
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rxqijr(3) = d(1)*qiqjr(2) - d(2)*qiqjr(1) |
| 280 |
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| 281 |
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rxqjir(1) = d(2)*qjqir(3) - d(3)*qjqir(2) |
| 282 |
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rxqjir(2) = d(3)*qjqir(1) - d(1)*qjqir(3) |
| 283 |
|
|
rxqjir(3) = d(1)*qjqir(2) - d(2)*qjqir(1) |
| 284 |
|
|
|
| 285 |
|
|
qjrxqir(1) = qjr(2)*qir(3) - qjr(3)*qir(2) |
| 286 |
|
|
qjrxqir(2) = qjr(3)*qir(1) - qjr(1)*qir(3) |
| 287 |
|
|
qjrxqir(3) = qjr(1)*qir(2) - qjr(2)*qir(1) |
| 288 |
|
|
|
| 289 |
|
|
qidj(1) = qpole_i(1)*d_j(1) + qpole_i(4)*d_j(2) + qpole_i(7)*d_j(3) |
| 290 |
|
|
qidj(2) = qpole_i(2)*d_j(1) + qpole_i(5)*d_j(2) + qpole_i(8)*d_j(3) |
| 291 |
|
|
qidj(3) = qpole_i(3)*d_j(1) + qpole_i(6)*d_j(2) + qpole_i(9)*d_j(3) |
| 292 |
|
|
|
| 293 |
|
|
qjdi(1) = qpole_j(1)*d_i(1) + qpole_j(4)*d_i(2) + qpole_j(7)*d_i(3) |
| 294 |
|
|
qjdi(2) = qpole_j(2)*d_i(1) + qpole_j(5)*d_i(2) + qpole_j(8)*d_i(3) |
| 295 |
|
|
qjdi(3) = qpole_j(3)*d_i(1) + qpole_j(6)*d_i(2) + qpole_j(9)*d_i(3) |
| 296 |
|
|
|
| 297 |
|
|
dixqjr(1) = d_i(2)*qjr(3) - d_i(3)*qjr(2) |
| 298 |
|
|
dixqjr(2) = d_i(3)*qjr(1) - d_i(1)*qjr(3) |
| 299 |
|
|
dixqjr(3) = d_i(1)*qjr(2) - d_i(2)*qjr(1) |
| 300 |
|
|
|
| 301 |
|
|
djxqir(1) = d_j(2)*qir(3) - d_j(3)*qir(2) |
| 302 |
|
|
djxqir(2) = d_j(3)*qir(1) - d_j(1)*qir(3) |
| 303 |
|
|
djxqir(3) = d_j(1)*qir(2) - d_j(2)*qir(1) |
| 304 |
|
|
|
| 305 |
|
|
rxqidj(1) = d(2)*qidj(3) - d(3)*qidj(2) |
| 306 |
|
|
rxqidj(2) = d(3)*qidj(1) - d(1)*qidj(3) |
| 307 |
|
|
rxqidj(3) = d(1)*qidj(2) - d(2)*qidj(1) |
| 308 |
|
|
|
| 309 |
|
|
rxqjdi(1) = d(2)*qjdi(3) - d(3)*qjdi(2) |
| 310 |
|
|
rxqjdi(2) = d(3)*qjdi(1) - d(1)*qjdi(3) |
| 311 |
|
|
rxqjdi(3) = d(1)*qjdi(2) - d(2)*qjdi(1) |
| 312 |
|
|
|
| 313 |
|
|
! |
| 314 |
|
|
! CALCULATE SCALAR PRODUCTS |
| 315 |
|
|
! |
| 316 |
|
|
|
| 317 |
|
|
qii = qpole_i(1) + qpole_i(5) + qpole_i(9) |
| 318 |
|
|
|
| 319 |
|
|
sc(1) = qpole_j(1) + qpole_j(5) + qpole_j(9) |
| 320 |
|
|
sc(2) = d_i(1)*d_j(1) + d_i(2)*d_j(2) + d_i(3)*d_j(3) |
| 321 |
|
|
sc(3) = d_i(1)*d(1) + d_i(2)*d(2) + d_i(3)*d(3) |
| 322 |
|
|
sc(4) = d_j(1)*d(1) + d_j(2)*d(2) + d_j(3)*d(3) |
| 323 |
|
|
sc(5) = qir(1)*d(1) + qir(2)*d(2) + qir(3)*d(3) |
| 324 |
|
|
sc(6) = qjr(1)*d(1) + qjr(2)*d(2) + qjr(3)*d(3) |
| 325 |
|
|
sc(7) = qir(1)*d_j(1) + qir(2)*d_j(2) + qir(3)*d_j(3) |
| 326 |
|
|
sc(8) = qjr(1)*d_i(1) + qjr(2)*d_i(2) + qjr(3)*d_i(3) |
| 327 |
|
|
sc(9) = qir(1)*qjr(1) + qir(2)*qjr(2) + qir(3)*qjr(3) |
| 328 |
|
|
sc(10) = qpole_i(1)*qpole_j(1) + qpole_i(2)*qpole_j(2) + & |
| 329 |
|
|
qpole_i(3)*qpole_j(3) + qpole_i(4)*qpole_j(4) + & |
| 330 |
|
|
qpole_i(5)*qpole_j(5) + qpole_i(6)*qpole_j(6) + & |
| 331 |
|
|
qpole_i(7)*qpole_j(7) + qpole_i(8)*qpole_j(8) + & |
| 332 |
|
|
qpole_i(9)*qpole_j(9) |
| 333 |
|
|
|
| 334 |
|
|
! |
| 335 |
|
|
! CALCULATE GL FUNCTIONS FOR POTENTIAL |
| 336 |
|
|
! |
| 337 |
|
|
|
| 338 |
|
|
gl(1) = q_i*q_j |
| 339 |
|
|
gl(2) = q_j*sc(3) - q_i*sc(4) |
| 340 |
|
|
gl(3) = q_i*sc(6) + q_j*sc(5) - sc(3)*sc(4) |
| 341 |
|
|
gl(4) = sc(3)*sc(6) - sc(4)*sc(5) |
| 342 |
|
|
gl(5) = sc(5)*sc(6) |
| 343 |
|
|
gl(7) = sc(2) - q_j*qii - q_i*sc(1) |
| 344 |
|
|
gl(8) = sc(4)*qii - sc(1)*sc(3) + 2.0*(sc(7) - sc(8)) |
| 345 |
|
|
gl(9) = 2.0*sc(10) + sc(1)*qii |
| 346 |
|
|
gl(6) = -(sc(1)*sc(5) + sc(6)*qii + 4.0*sc(9)) |
| 347 |
|
|
|
| 348 |
|
|
! |
| 349 |
|
|
! CALCULATE POTENTIAL AND VIRIAL |
| 350 |
|
|
! |
| 351 |
|
|
|
| 352 |
|
|
epot = bn(1)*gl(1) + bn(2)*(gl(2) + gl(7)) + bn(3)*(gl(3) & |
| 353 |
|
|
+ gl(8) + gl(9)) + bn(4)*(gl(4) + gl(6)) + bn(5)*gl(5) |
| 354 |
|
|
|
| 355 |
|
|
vpair = vpair + epot |
| 356 |
gezelter |
1464 |
|
| 357 |
chrisfen |
999 |
#ifdef IS_MPI |
| 358 |
gezelter |
1464 |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + & |
| 359 |
|
|
0.5_dp*epot*sw |
| 360 |
|
|
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + & |
| 361 |
|
|
0.5_dp*epot*sw |
| 362 |
chrisfen |
999 |
#else |
| 363 |
gezelter |
1464 |
pot = pot + epot*sw |
| 364 |
chrisfen |
999 |
#endif |
| 365 |
|
|
|
| 366 |
|
|
! |
| 367 |
|
|
! CALCULATE FORCE AND TORQUE COEFFICIENTS |
| 368 |
|
|
! |
| 369 |
|
|
|
| 370 |
|
|
gl(1) = bn(2)*gl(1) + bn(3)*(gl(2) + gl(7)) + bn(4)*(gl(3) & |
| 371 |
|
|
+ gl(8) + gl(9)) + bn(5)*(gl(4) + gl(6)) + bn(6)*gl(5) |
| 372 |
|
|
gl(2) = -q_j*bn(2) + (sc(4) + sc(1))*bn(3) - sc(6)*bn(4) |
| 373 |
|
|
gl(3) = q_i*bn(2) + (sc(3) - qii)*bn(3) + sc(5)*bn(4) |
| 374 |
|
|
gl(4) = 2.0*bn(3) |
| 375 |
|
|
gl(5) = 2.0*( - q_j*bn(3) + (sc(1) + sc(4))*bn(4) - sc(6)* bn(5)) |
| 376 |
|
|
gl(6) = 2.0*( - q_i*bn(3) + (qii - sc(3))*bn(4) - sc(5)*bn(5)) |
| 377 |
|
|
gl(7) = 4.0*bn(4) |
| 378 |
|
|
|
| 379 |
|
|
! |
| 380 |
|
|
! CALCULATE FORCES BETWEEN MULTIPOLES I AND J |
| 381 |
|
|
! |
| 382 |
|
|
|
| 383 |
|
|
ftm(1) = gl(1)*d(1) + gl(2)*d_i(1) + gl(3)*d_j(1) + & |
| 384 |
|
|
gl(4)*(qjdi(1) - qidj(1)) + gl(5)*qir(1) + & |
| 385 |
|
|
gl(6)*qjr(1) + gl(7)*(qiqjr(1) + qjqir(1)) |
| 386 |
|
|
ftm(2) = gl(1)*d(2) + gl(2)*d_i(2) + gl(3)*d_j(2) + & |
| 387 |
|
|
gl(4)*(qjdi(2) - qidj(2)) + gl(5)*qir(2) + & |
| 388 |
|
|
gl(6)*qjr(2) + gl(7)*(qiqjr(2) + qjqir(2)) |
| 389 |
|
|
ftm(3) = gl(1)*d(3) + gl(2)*d_i(3) + gl(3)*d_j(3) + & |
| 390 |
|
|
gl(4)*(qjdi(3) - qidj(3)) + gl(5)*qir(3) + & |
| 391 |
|
|
gl(6)*qjr(3) + gl(7)*(qiqjr(3) + qjqir(3)) |
| 392 |
|
|
|
| 393 |
|
|
! |
| 394 |
|
|
! CALCULATE TORQUES BETWEEN MULTIPOLES I AND J |
| 395 |
|
|
! |
| 396 |
|
|
|
| 397 |
|
|
ttm_i(1) = - bn(2)*dixdj(1) + gl(2)*dixr(1) + gl(4)* & |
| 398 |
|
|
(dixqjr(1) + djxqir(1) + rxqidj(1) - 2.0*qixqj(1)) - & |
| 399 |
|
|
gl(5)*rxqir(1) - gl(7)*(rxqijr(1) + qjrxqir(1)) |
| 400 |
|
|
ttm_i(2) = - bn(2)*dixdj(2) + gl(2)*dixr(2) + gl(4)* & |
| 401 |
|
|
(dixqjr(2) + djxqir(2) + rxqidj(2) - 2.0*qixqj(2)) - & |
| 402 |
|
|
gl(5)*rxqir(2) - gl(7)*(rxqijr(2) + qjrxqir(2)) |
| 403 |
|
|
ttm_i(3) = - bn(2)*dixdj(3) + gl(2)*dixr(3) + gl(4)* & |
| 404 |
|
|
(dixqjr(3) + djxqir(3) + rxqidj(3) - 2.0*qixqj(3)) - & |
| 405 |
|
|
gl(5)*rxqir(3) - gl(7)*(rxqijr(3) + qjrxqir(3)) |
| 406 |
|
|
ttm_j(1) = bn(2)*dixdj(1) + gl(3)*djxr(1) - gl(4)* & |
| 407 |
|
|
(dixqjr(1) + djxqir(1) + rxqjdi(1) - 2.0*qixqj(1)) - & |
| 408 |
|
|
gl(6)*rxqjr(1) - gl(7)*(rxqjir(1) - qjrxqir(1)) |
| 409 |
|
|
ttm_j(2) = bn(2)*dixdj(2) + gl(3)*djxr(2) - gl(4)* & |
| 410 |
|
|
(dixqjr(2) + djxqir(2) + rxqjdi(2) - 2.0*qixqj(2)) - & |
| 411 |
|
|
gl(6)*rxqjr(2) - gl(7)*(rxqjir(2) - qjrxqir(2)) |
| 412 |
|
|
ttm_j(3) = bn(2)*dixdj(3) + gl(3)*djxr(3) - gl(4)* & |
| 413 |
|
|
(dixqjr(3) + djxqir(3) + rxqjdi(3) - 2.0*qixqj(3)) - & |
| 414 |
|
|
gl(6)*rxqjr(3) - gl(7)*(rxqjir(3) - qjrxqir(3)) |
| 415 |
|
|
|
| 416 |
|
|
ftm = ftm*sw |
| 417 |
|
|
ttm_i = ttm_i*sw |
| 418 |
|
|
ttm_j = ttm_j*sw |
| 419 |
|
|
|
| 420 |
|
|
#ifdef IS_MPI |
| 421 |
|
|
f_Row(1,atom1) = f_Row(1,atom1) + ftm(1) |
| 422 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + ftm(2) |
| 423 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + ftm(3) |
| 424 |
|
|
|
| 425 |
|
|
f_Col(1,atom2) = f_Col(1,atom2) - ftm(1) |
| 426 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - ftm(2) |
| 427 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - ftm(3) |
| 428 |
|
|
|
| 429 |
|
|
t_Row(1,atom1) = t_Row(1,atom1) + ttm_i(1) |
| 430 |
|
|
t_Row(2,atom1) = t_Row(2,atom1) + ttm_i(2) |
| 431 |
|
|
t_Row(3,atom1) = t_Row(3,atom1) + ttm_i(3) |
| 432 |
|
|
|
| 433 |
|
|
t_Col(1,atom2) = t_Col(1,atom2) + ttm_j(1) |
| 434 |
|
|
t_Col(2,atom2) = t_Col(2,atom2) + ttm_j(2) |
| 435 |
|
|
t_Col(3,atom2) = t_Col(3,atom2) + ttm_j(3) |
| 436 |
|
|
#else |
| 437 |
|
|
f(1,atom1) = f(1,atom1) + ftm(1) |
| 438 |
|
|
f(2,atom1) = f(2,atom1) + ftm(2) |
| 439 |
|
|
f(3,atom1) = f(3,atom1) + ftm(3) |
| 440 |
|
|
|
| 441 |
|
|
f(1,atom2) = f(1,atom2) - ftm(1) |
| 442 |
|
|
f(2,atom2) = f(2,atom2) - ftm(2) |
| 443 |
|
|
f(3,atom2) = f(3,atom2) - ftm(3) |
| 444 |
|
|
|
| 445 |
|
|
t(1,atom1) = t(1,atom1) + ttm_i(1) |
| 446 |
|
|
t(2,atom1) = t(2,atom1) + ttm_i(2) |
| 447 |
|
|
t(3,atom1) = t(3,atom1) + ttm_i(3) |
| 448 |
|
|
|
| 449 |
|
|
t(1,atom2) = t(1,atom2) + ttm_j(1) |
| 450 |
|
|
t(2,atom2) = t(2,atom2) + ttm_j(2) |
| 451 |
|
|
t(3,atom2) = t(3,atom2) + ttm_j(3) |
| 452 |
|
|
#endif |
| 453 |
|
|
|
| 454 |
|
|
#ifdef IS_MPI |
| 455 |
|
|
id1 = AtomRowToGlobal(atom1) |
| 456 |
|
|
id2 = AtomColToGlobal(atom2) |
| 457 |
|
|
#else |
| 458 |
|
|
id1 = atom1 |
| 459 |
|
|
id2 = atom2 |
| 460 |
|
|
#endif |
| 461 |
|
|
|
| 462 |
|
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 463 |
|
|
|
| 464 |
gezelter |
1467 |
f1(1) = f1(1) + ftm(1) |
| 465 |
|
|
f1(2) = f1(2) + ftm(2) |
| 466 |
|
|
f1(3) = f1(3) + ftm(3) |
| 467 |
chrisfen |
999 |
|
| 468 |
|
|
endif |
| 469 |
|
|
|
| 470 |
|
|
return |
| 471 |
|
|
|
| 472 |
|
|
end subroutine domultipolepair |
