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gezelter |
2748 |
subroutine do_electrostatic_new() |
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ci = ElectrostaticMap(me1)%charge |
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mui = ElectrostaticMap(me1)%dipole_moment |
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Thetai = ElectrostaticMap(me1)%quadrupole_moments |
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eFramei = eFrame(atom1) |
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uz_i = eFramei(:,3) |
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di = mui * uz_i |
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qi = Thetai(:)*eFramei |
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f = electric / dielec |
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xji = x(jj) - x(ii) |
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yji = y(jj) - y(ii) |
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zji = z(jj) - z(ii) |
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r2 = xji*xji + yji*yji + zji*zji |
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r = sqrt(r2) |
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rr1 = 1.0d0 / r |
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rr3 = rr1 / r2 |
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rr5 = 3.0d0 * rr3 / r2 |
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rr7 = 5.0d0 * rr5 / r2 |
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rr9 = 7.0d0 * rr7 / r2 |
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rr11 = 9.0d0 * rr9 / r2 |
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! construct auxiliary vectors |
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qir(1) = qi(1)*xji + qi(4)*yji + qi(7)*zji |
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qir(2) = qi(2)*xji + qi(5)*yji + qi(8)*zji |
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qir(3) = qi(3)*xji + qi(6)*yji + qi(9)*zji |
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qjr(1) = qj(1)*xji + qj(4)*yji + qj(7)*zji |
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qjr(2) = qj(2)*xji + qj(5)*yji + qj(8)*zji |
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qjr(3) = qj(3)*xji + qj(6)*yji + qj(9)*zji |
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! get intermediate variables for energy terms |
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sc(2) = di(1)*dj(1) + di(2)*dj(2) + di(3)*dj(3) |
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sc(3) = di(1)*xji + di(2)*yji + di(3)*zji |
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sc(4) = dj(1)*xji + dj(2)*yji + dj(3)*zji |
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sc(5) = qir(1)*xji + qir(2)*yji + qir(3)*zji |
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sc(6) = qjr(1)*xji + qjr(2)*yji + qjr(3)*zji |
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sc(7) = qir(1)*dj(1) + qir(2)*dj(2) + qir(3)*dj(3) |
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sc(8) = qjr(1)*di(1) + qjr(2)*di(2) + qjr(3)*di(3) |
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sc(9) = qir(1)*qjr(1) + qir(2)*qjr(2) + qir(3)*qjr(3) |
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sc(10) = qi(1)*qj(1) + qi(2)*qj(2) + qi(3)*qj(3) & |
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+ qi(4)*qj(4) + qi(5)*qj(5) + qi(6)*qj(6) & |
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+ qi(7)*qj(7) + qi(8)*qj(8) + qi(9)*qj(9) |
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! calculate the gl functions for potential energy |
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gl(0) = ci*cj |
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gl(1) = cj*sc(3) - ci*sc(4) |
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gl(2) = ci*sc(6) + cj*sc(5) - sc(3)*sc(4) |
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gl(3) = sc(3)*sc(6) - sc(4)*sc(5) |
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gl(4) = sc(5)*sc(6) |
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gl(6) = sc(2) |
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gl(7) = 2.0d0 * (sc(7)-sc(8)) |
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gl(8) = 2.0d0 * sc(10) |
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gl(5) = -4.0d0 * sc(9) |
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! get the permanent multipole energy |
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e = rr1*gl(0) + rr3*(gl(1)+gl(6)) & |
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+ rr5*(gl(2)+gl(7)+gl(8)) & |
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+ rr7*(gl(3)+gl(5)) + rr9*gl(4) |
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! intermediate variables for the multipole terms |
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gf(1) = rr3*gl(0) + rr5*(gl(1)+gl(6)) & |
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+ rr7*(gl(2)+gl(7)+gl(8)) & |
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+ rr9*(gl(3)+gl(5)) + rr11*gl(4) |
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gf(2) = -cj*rr3 + sc(4)*rr5 - sc(6)*rr7 |
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gf(3) = ci*rr3 + sc(3)*rr5 + sc(5)*rr7 |
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gf(4) = 2.0d0 * rr5 |
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gf(5) = 2.0d0 * (-cj*rr5+sc(4)*rr7-sc(6)*rr9) |
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gf(6) = 2.0d0 * (-ci*rr5-sc(3)*rr7-sc(5)*rr9) |
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gf(7) = 4.0d0 * rr7 |
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! get the force |
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ftm2(1) = gf(1)*xji + gf(2)*di(1) + gf(3)*dj(1) & |
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+ gf(4)*(qjdi(1)-qidj(1)) + gf(5)*qir(1) & |
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+ gf(6)*qjr(1) + gf(7)*(qiqjr(1)+qjqir(1)) |
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ftm2(2) = gf(1)*yji + gf(2)*di(2) + gf(3)*dj(2) & |
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+ gf(4)*(qjdi(2)-qidj(2)) + gf(5)*qir(2) & |
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+ gf(6)*qjr(2) + gf(7)*(qiqjr(2)+qjqir(2)) |
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ftm2(3) = gf(1)*zji + gf(2)*di(3) + gf(3)*dj(3) & |
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+ gf(4)*(qjdi(3)-qidj(3)) + gf(5)*qir(3) & |
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+ gf(6)*qjr(3) + gf(7)*(qiqjr(3)+qjqir(3)) |
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! now perform the torque calculation |
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! get the interaction torques |
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ttm2(1) = -rr3*dixdj(1) + gf(2)*dixr(1)-gf(5)*rxqir(1) & |
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+ gf(4)*(dixqjr(1)+djxqir(1)+rxqidj(1)-2.0d0*qixqj(1))& |
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- gf(7)*(rxqijr(1)+qjrxqir(1)) |
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ttm2(2) = -rr3*dixdj(2) + gf(2)*dixr(2)-gf(5)*rxqir(2) & |
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+ gf(4)*(dixqjr(2)+djxqir(2)+rxqidj(2)-2.0d0*qixqj(2))& |
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- gf(7)*(rxqijr(2)+qjrxqir(2)) |
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ttm2(3) = -rr3*dixdj(3) + gf(2)*dixr(3)-gf(5)*rxqir(3) & |
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+ gf(4)*(dixqjr(3)+djxqir(3)+rxqidj(3)-2.0d0*qixqj(3))& |
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- gf(7)*(rxqijr(3)+qjrxqir(3)) |
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ttm3(1) = rr3*dixdj(1) + gf(3)*djxr(1) -gf(6)*rxqjr(1) & |
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- gf(4)*(dixqjr(1)+djxqir(1)+rxqjdi(1)-2.0d0*qixqj(1))& |
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- gf(7)*(rxqjir(1)-qjrxqir(1)) |
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ttm3(2) = rr3*dixdj(2) + gf(3)*djxr(2) -gf(6)*rxqjr(2) & |
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- gf(4)*(dixqjr(2)+djxqir(2)+rxqjdi(2)-2.0d0*qixqj(2))& |
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- gf(7)*(rxqjir(2)-qjrxqir(2)) |
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ttm3(3) = rr3*dixdj(3) + gf(3)*djxr(3) -gf(6)*rxqjr(3) & |
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- gf(4)*(dixqjr(3)+djxqir(3)+rxqjdi(3)-2.0d0*qixqj(3))& |
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- gf(7)*(rxqjir(3)-qjrxqir(3)) |
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! update force and torque on site j |
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ftm1(1,j) = ftm1(1,j) + ftm2(1) |
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ftm1(2,j) = ftm1(2,j) + ftm2(2) |
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ftm1(3,j) = ftm1(3,j) + ftm2(3) |
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ttm1(1,j) = ttm1(1,j) + ttm3(1) |
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ttm1(2,j) = ttm1(2,j) + ttm3(2) |
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ttm1(3,j) = ttm1(3,j) + ttm3(3) |
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! update force and torque on site i |
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ftm1(1,i) = ftm1(1,i) - ftm2(1) |
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ftm1(2,i) = ftm1(2,i) - ftm2(2) |
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ftm1(3,i) = ftm1(3,i) - ftm2(3) |
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ttm1(1,i) = ttm1(1,i) + ttm2(1) |
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ttm1(2,i) = ttm1(2,i) + ttm2(2) |
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ttm1(3,i) = ttm1(3,i) + ttm2(3) |
