1 |
mmeineke |
377 |
module gb_pair |
2 |
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use force_globals |
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use definitions |
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chuckv |
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use simulation |
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mmeineke |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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logical, save :: gb_pair_initialized = .false. |
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real(kind=dp), save :: gb_sigma |
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real(kind=dp), save :: gb_l2b_ratio |
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real(kind=dp), save :: gb_eps |
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real(kind=dp), save :: gb_eps_ratio |
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real(kind=dp), save :: gb_mu |
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real(kind=dp), save :: gb_nu |
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public :: check_gb_pair_FF |
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public :: set_gb_pair_params |
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public :: do_gb_pair |
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contains |
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subroutine check_gb_pair_FF(status) |
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integer :: status |
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status = -1 |
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if (gb_pair_initialized) status = 0 |
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return |
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end subroutine check_gb_pair_FF |
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subroutine set_gb_pair_params(sigma, l2b_ratio, eps, eps_ratio, mu, nu) |
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real( kind = dp ), intent(in) :: sigma, l2b_ratio, eps, eps_ratio |
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real( kind = dp ), intent(in) :: mu, nu |
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gb_sigma = sigma |
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gb_l2b_ratio = l2b_ratio |
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gb_eps = eps |
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gb_eps_ratio = eps_ratio |
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gb_mu = mu |
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gb_nu = nu |
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gb_pair_initialized = .true. |
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return |
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end subroutine set_gb_pair_params |
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subroutine do_gb_pair(atom1, atom2, d, r, r2, u_l, pot, f, t, & |
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do_pot, do_stress) |
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integer, intent(in) :: atom1, atom2 |
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gezelter |
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integer :: id1, id2 |
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mmeineke |
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real (kind=dp), intent(inout) :: r, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp) :: pot |
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chuckv |
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real (kind=dp), dimension(3,nLocal) :: u_l |
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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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mmeineke |
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logical, intent(in) :: do_pot, do_stress |
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real (kind = dp), dimension(3) :: ul1 |
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real (kind = dp), dimension(3) :: ul2 |
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real(kind=dp) :: chi, chiprime, emu, s2 |
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real(kind=dp) :: r4, rdotu1, rdotu2, u1dotu2, g, gp, gpi, gmu, gmum |
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real(kind=dp) :: curlyE, enu, enum, eps, dotsum, dotdiff, ds2, dd2 |
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real(kind=dp) :: opXdot, omXdot, opXpdot, omXpdot, pref, gfact |
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real(kind=dp) :: BigR, Ri, Ri2, Ri6, Ri7, Ri12, Ri13, R126, R137 |
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real(kind=dp) :: dru1dx, dru1dy, dru1dz |
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real(kind=dp) :: dru2dx, dru2dy, dru2dz |
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real(kind=dp) :: dBigRdx, dBigRdy, dBigRdz |
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real(kind=dp) :: dBigRdu1x, dBigRdu1y, dBigRdu1z |
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real(kind=dp) :: dBigRdu2x, dBigRdu2y, dBigRdu2z |
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real(kind=dp) :: dUdx, dUdy, dUdz |
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real(kind=dp) :: dUdu1x, dUdu1y, dUdu1z, dUdu2x, dUdu2y, dUdu2z |
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real(kind=dp) :: dcE, dcEdu1x, dcEdu1y, dcEdu1z, dcEdu2x, dcEdu2y, dcEdu2z |
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real(kind=dp) :: depsdu1x, depsdu1y, depsdu1z, depsdu2x, depsdu2y, depsdu2z |
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real(kind=dp) :: drdx, drdy, drdz |
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real(kind=dp) :: dgdx, dgdy, dgdz |
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real(kind=dp) :: dgdu1x, dgdu1y, dgdu1z, dgdu2x, dgdu2y, dgdu2z |
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real(kind=dp) :: dgpdx, dgpdy, dgpdz |
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real(kind=dp) :: dgpdu1x, dgpdu1y, dgpdu1z, dgpdu2x, dgpdu2y, dgpdu2z |
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real(kind=dp) :: line1a, line1bx, line1by, line1bz |
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real(kind=dp) :: line2a, line2bx, line2by, line2bz |
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real(kind=dp) :: line3a, line3b, line3, line3x, line3y, line3z |
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real(kind=dp) :: term1x, term1y, term1z, term1u1x, term1u1y, term1u1z |
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real(kind=dp) :: term1u2x, term1u2y, term1u2z |
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real(kind=dp) :: term2a, term2b, term2u1x, term2u1y, term2u1z |
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real(kind=dp) :: term2u2x, term2u2y, term2u2z |
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real(kind=dp) :: yick1, yick2, mess1, mess2 |
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s2 = (gb_l2b_ratio)**2 |
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emu = (gb_eps_ratio)**(1.0d0/gb_mu) |
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chi = (s2 - 1.0d0)/(s2 + 1.0d0) |
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chiprime = (1.0d0 - emu)/(1.0d0 + emu) |
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r4 = r2*r2 |
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#ifdef IS_MPI |
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ul1(1) = u_l_Row(1,atom1) |
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ul1(2) = u_l_Row(2,atom1) |
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ul1(3) = u_l_Row(3,atom1) |
105 |
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106 |
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ul2(1) = u_l_Col(1,atom2) |
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ul2(2) = u_l_Col(2,atom2) |
108 |
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ul2(3) = u_l_Col(3,atom2) |
109 |
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#else |
110 |
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ul1(1) = u_l(1,atom1) |
111 |
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ul1(2) = u_l(2,atom1) |
112 |
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ul1(3) = u_l(3,atom1) |
113 |
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114 |
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ul2(1) = u_l(1,atom2) |
115 |
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ul2(2) = u_l(2,atom2) |
116 |
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ul2(3) = u_l(3,atom2) |
117 |
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#endif |
118 |
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119 |
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dru1dx = ul1(1) |
120 |
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dru2dx = ul2(1) |
121 |
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dru1dy = ul1(2) |
122 |
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dru2dy = ul2(2) |
123 |
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dru1dz = ul1(3) |
124 |
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dru2dz = ul2(3) |
125 |
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126 |
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drdx = d(1) / r |
127 |
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drdy = d(2) / r |
128 |
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drdz = d(3) / r |
129 |
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130 |
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! do some dot products: |
131 |
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! NB the r in these dot products is the actual intermolecular vector, |
132 |
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! and is not the unit vector in that direction. |
133 |
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134 |
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rdotu1 = d(1)*ul1(1) + d(2)*ul1(2) + d(3)*ul1(3) |
135 |
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rdotu2 = d(1)*ul2(1) + d(2)*ul2(2) + d(3)*ul2(3) |
136 |
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u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
137 |
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138 |
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! This stuff is all for the calculation of g(Chi) and dgdx |
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! Line numbers roughly follow the lines in equation A25 of Luckhurst |
140 |
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! et al. Liquid Crystals 8, 451-464 (1990). |
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! We note however, that there are some major typos in that Appendix |
142 |
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! of the Luckhurst paper, particularly in equations A23, A29 and A31 |
143 |
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! We have attempted to correct them below. |
144 |
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145 |
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dotsum = rdotu1+rdotu2 |
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dotdiff = rdotu1-rdotu2 |
147 |
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ds2 = dotsum*dotsum |
148 |
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dd2 = dotdiff*dotdiff |
149 |
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150 |
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opXdot = 1.0d0 + Chi*u1dotu2 |
151 |
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omXdot = 1.0d0 - Chi*u1dotu2 |
152 |
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opXpdot = 1.0d0 + ChiPrime*u1dotu2 |
153 |
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omXpdot = 1.0d0 - ChiPrime*u1dotu2 |
154 |
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155 |
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line1a = dotsum/opXdot |
156 |
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line1bx = dru1dx + dru2dx |
157 |
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line1by = dru1dy + dru2dy |
158 |
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line1bz = dru1dz + dru2dz |
159 |
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160 |
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line2a = dotdiff/omXdot |
161 |
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line2bx = dru1dx - dru2dx |
162 |
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line2by = dru1dy - dru2dy |
163 |
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line2bz = dru1dz - dru2dz |
164 |
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165 |
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term1x = -Chi*(line1a*line1bx + line2a*line2bx)/r2 |
166 |
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term1y = -Chi*(line1a*line1by + line2a*line2by)/r2 |
167 |
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term1z = -Chi*(line1a*line1bz + line2a*line2bz)/r2 |
168 |
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169 |
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line3a = ds2/opXdot |
170 |
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line3b = dd2/omXdot |
171 |
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line3 = Chi*(line3a + line3b)/r4 |
172 |
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line3x = d(1)*line3 |
173 |
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line3y = d(2)*line3 |
174 |
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line3z = d(3)*line3 |
175 |
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176 |
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dgdx = term1x + line3x |
177 |
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dgdy = term1y + line3y |
178 |
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dgdz = term1z + line3z |
179 |
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180 |
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term1u1x = 2.0d0*(line1a+line2a)*d(1) |
181 |
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term1u1y = 2.0d0*(line1a+line2a)*d(2) |
182 |
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term1u1z = 2.0d0*(line1a+line2a)*d(3) |
183 |
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term1u2x = 2.0d0*(line1a-line2a)*d(1) |
184 |
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term1u2y = 2.0d0*(line1a-line2a)*d(2) |
185 |
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term1u2z = 2.0d0*(line1a-line2a)*d(3) |
186 |
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187 |
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term2a = -line3a/opXdot |
188 |
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term2b = line3b/omXdot |
189 |
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190 |
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term2u1x = Chi*ul2(1)*(term2a + term2b) |
191 |
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term2u1y = Chi*ul2(2)*(term2a + term2b) |
192 |
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term2u1z = Chi*ul2(3)*(term2a + term2b) |
193 |
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term2u2x = Chi*ul1(1)*(term2a + term2b) |
194 |
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term2u2y = Chi*ul1(2)*(term2a + term2b) |
195 |
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term2u2z = Chi*ul1(3)*(term2a + term2b) |
196 |
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197 |
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pref = -Chi*0.5d0/r2 |
198 |
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199 |
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dgdu1x = pref*(term1u1x+term2u1x) |
200 |
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dgdu1y = pref*(term1u1y+term2u1y) |
201 |
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dgdu1z = pref*(term1u1z+term2u1z) |
202 |
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dgdu2x = pref*(term1u2x+term2u2x) |
203 |
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dgdu2y = pref*(term1u2y+term2u2y) |
204 |
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dgdu2z = pref*(term1u2z+term2u2z) |
205 |
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206 |
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g = 1.0d0 - Chi*(line3a + line3b)/(2.0d0*r2) |
207 |
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208 |
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BigR = (r - gb_sigma*(g**(-0.5d0)) + gb_sigma)/gb_sigma |
209 |
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Ri = 1.0d0/BigR |
210 |
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Ri2 = Ri*Ri |
211 |
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Ri6 = Ri2*Ri2*Ri2 |
212 |
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Ri7 = Ri6*Ri |
213 |
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Ri12 = Ri6*Ri6 |
214 |
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Ri13 = Ri6*Ri7 |
215 |
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216 |
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gfact = (g**(-1.5d0))*0.5d0 |
217 |
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218 |
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dBigRdx = drdx/gb_sigma + dgdx*gfact |
219 |
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dBigRdy = drdy/gb_sigma + dgdy*gfact |
220 |
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dBigRdz = drdz/gb_sigma + dgdz*gfact |
221 |
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dBigRdu1x = dgdu1x*gfact |
222 |
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dBigRdu1y = dgdu1y*gfact |
223 |
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dBigRdu1z = dgdu1z*gfact |
224 |
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dBigRdu2x = dgdu2x*gfact |
225 |
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dBigRdu2y = dgdu2y*gfact |
226 |
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dBigRdu2z = dgdu2z*gfact |
227 |
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228 |
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! Now, we must do it again for g(ChiPrime) and dgpdx |
229 |
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230 |
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line1a = dotsum/opXpdot |
231 |
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line2a = dotdiff/omXpdot |
232 |
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term1x = -ChiPrime*(line1a*line1bx + line2a*line2bx)/r2 |
233 |
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term1y = -ChiPrime*(line1a*line1by + line2a*line2by)/r2 |
234 |
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term1z = -ChiPrime*(line1a*line1bz + line2a*line2bz)/r2 |
235 |
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line3a = ds2/opXpdot |
236 |
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line3b = dd2/omXpdot |
237 |
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line3 = ChiPrime*(line3a + line3b)/r4 |
238 |
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line3x = d(1)*line3 |
239 |
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line3y = d(2)*line3 |
240 |
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line3z = d(3)*line3 |
241 |
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242 |
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dgpdx = term1x + line3x |
243 |
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dgpdy = term1y + line3y |
244 |
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dgpdz = term1z + line3z |
245 |
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246 |
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term1u1x = 2.0d0*(line1a+line2a)*d(1) |
247 |
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term1u1y = 2.0d0*(line1a+line2a)*d(2) |
248 |
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term1u1z = 2.0d0*(line1a+line2a)*d(3) |
249 |
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term1u2x = 2.0d0*(line1a-line2a)*d(1) |
250 |
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term1u2y = 2.0d0*(line1a-line2a)*d(2) |
251 |
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term1u2z = 2.0d0*(line1a-line2a)*d(3) |
252 |
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253 |
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term2a = -line3a/opXpdot |
254 |
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term2b = line3b/omXpdot |
255 |
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256 |
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term2u1x = ChiPrime*ul2(1)*(term2a + term2b) |
257 |
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term2u1y = ChiPrime*ul2(2)*(term2a + term2b) |
258 |
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term2u1z = ChiPrime*ul2(3)*(term2a + term2b) |
259 |
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term2u2x = ChiPrime*ul1(1)*(term2a + term2b) |
260 |
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term2u2y = ChiPrime*ul1(2)*(term2a + term2b) |
261 |
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term2u2z = ChiPrime*ul1(3)*(term2a + term2b) |
262 |
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263 |
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pref = -ChiPrime*0.5d0/r2 |
264 |
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265 |
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dgpdu1x = pref*(term1u1x+term2u1x) |
266 |
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dgpdu1y = pref*(term1u1y+term2u1y) |
267 |
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dgpdu1z = pref*(term1u1z+term2u1z) |
268 |
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dgpdu2x = pref*(term1u2x+term2u2x) |
269 |
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dgpdu2y = pref*(term1u2y+term2u2y) |
270 |
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dgpdu2z = pref*(term1u2z+term2u2z) |
271 |
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272 |
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gp = 1.0d0 - ChiPrime*(line3a + line3b)/(2.0d0*r2) |
273 |
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gmu = gp**gb_mu |
274 |
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gpi = 1.0d0 / gp |
275 |
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gmum = gmu*gpi |
276 |
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277 |
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! write(*,*) atom1, atom2, Chi, u1dotu2 |
278 |
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curlyE = 1.0d0/dsqrt(1.0d0 - Chi*Chi*u1dotu2*u1dotu2) |
279 |
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280 |
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dcE = (curlyE**3)*Chi*Chi*u1dotu2 |
281 |
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282 |
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dcEdu1x = dcE*ul2(1) |
283 |
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dcEdu1y = dcE*ul2(2) |
284 |
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dcEdu1z = dcE*ul2(3) |
285 |
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dcEdu2x = dcE*ul1(1) |
286 |
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dcEdu2y = dcE*ul1(2) |
287 |
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dcEdu2z = dcE*ul1(3) |
288 |
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289 |
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enu = curlyE**gb_nu |
290 |
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enum = enu/curlyE |
291 |
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292 |
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eps = gb_eps*enu*gmu |
293 |
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294 |
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yick1 = gb_eps*enu*gb_mu*gmum |
295 |
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yick2 = gb_eps*gmu*gb_nu*enum |
296 |
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297 |
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depsdu1x = yick1*dgpdu1x + yick2*dcEdu1x |
298 |
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depsdu1y = yick1*dgpdu1y + yick2*dcEdu1y |
299 |
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depsdu1z = yick1*dgpdu1z + yick2*dcEdu1z |
300 |
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depsdu2x = yick1*dgpdu2x + yick2*dcEdu2x |
301 |
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depsdu2y = yick1*dgpdu2y + yick2*dcEdu2y |
302 |
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depsdu2z = yick1*dgpdu2z + yick2*dcEdu2z |
303 |
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304 |
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R126 = Ri12 - Ri6 |
305 |
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R137 = 6.0d0*Ri7 - 12.0d0*Ri13 |
306 |
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307 |
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mess1 = gmu*R137 |
308 |
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mess2 = R126*gb_mu*gmum |
309 |
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310 |
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dUdx = 4.0d0*gb_eps*enu*(mess1*dBigRdx + mess2*dgpdx) |
311 |
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dUdy = 4.0d0*gb_eps*enu*(mess1*dBigRdy + mess2*dgpdy) |
312 |
|
|
dUdz = 4.0d0*gb_eps*enu*(mess1*dBigRdz + mess2*dgpdz) |
313 |
|
|
|
314 |
|
|
dUdu1x = 4.0d0*(R126*depsdu1x + eps*R137*dBigRdu1x) |
315 |
|
|
dUdu1y = 4.0d0*(R126*depsdu1y + eps*R137*dBigRdu1y) |
316 |
|
|
dUdu1z = 4.0d0*(R126*depsdu1z + eps*R137*dBigRdu1z) |
317 |
|
|
dUdu2x = 4.0d0*(R126*depsdu2x + eps*R137*dBigRdu2x) |
318 |
|
|
dUdu2y = 4.0d0*(R126*depsdu2y + eps*R137*dBigRdu2y) |
319 |
|
|
dUdu2z = 4.0d0*(R126*depsdu2z + eps*R137*dBigRdu2z) |
320 |
|
|
|
321 |
|
|
#ifdef IS_MPI |
322 |
|
|
f_Row(1,atom1) = f_Row(1,atom1) + dUdx |
323 |
|
|
f_Row(2,atom1) = f_Row(2,atom1) + dUdy |
324 |
|
|
f_Row(3,atom1) = f_Row(3,atom1) + dUdz |
325 |
|
|
|
326 |
|
|
f_Col(1,atom2) = f_Col(1,atom2) - dUdx |
327 |
|
|
f_Col(2,atom2) = f_Col(2,atom2) - dUdy |
328 |
|
|
f_Col(3,atom2) = f_Col(3,atom2) - dUdz |
329 |
|
|
|
330 |
|
|
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dUdu1z + ul1(3)*dUdu1y |
331 |
|
|
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dUdu1x + ul1(1)*dUdu1z |
332 |
|
|
t_Row(3,atom1) = t_Row(3,atom1) - ul1(1)*dUdu1y + ul1(2)*dUdu1x |
333 |
|
|
|
334 |
|
|
t_Col(1,atom2) = t_Col(1,atom2) - ul2(2)*dUdu2z + ul2(3)*dUdu2y |
335 |
|
|
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
336 |
|
|
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
337 |
|
|
#else |
338 |
|
|
f(1,atom1) = f(1,atom1) + dUdx |
339 |
|
|
f(2,atom1) = f(2,atom1) + dUdy |
340 |
|
|
f(3,atom1) = f(3,atom1) + dUdz |
341 |
|
|
|
342 |
|
|
f(1,atom2) = f(1,atom2) - dUdx |
343 |
|
|
f(2,atom2) = f(2,atom2) - dUdy |
344 |
|
|
f(3,atom2) = f(3,atom2) - dUdz |
345 |
|
|
|
346 |
|
|
t(1,atom1) = t(1,atom1) - ul1(2)*dUdu1z + ul1(3)*dUdu1y |
347 |
|
|
t(2,atom1) = t(2,atom1) - ul1(3)*dUdu1x + ul1(1)*dUdu1z |
348 |
|
|
t(3,atom1) = t(3,atom1) - ul1(1)*dUdu1y + ul1(2)*dUdu1x |
349 |
|
|
|
350 |
|
|
t(1,atom2) = t(1,atom2) - ul2(2)*dUdu2z + ul2(3)*dUdu2y |
351 |
|
|
t(2,atom2) = t(2,atom2) - ul2(3)*dUdu2x + ul2(1)*dUdu2z |
352 |
|
|
t(3,atom2) = t(3,atom2) - ul2(1)*dUdu2y + ul2(2)*dUdu2x |
353 |
|
|
#endif |
354 |
|
|
|
355 |
|
|
if (do_stress) then |
356 |
gezelter |
611 |
|
357 |
gezelter |
730 |
#ifdef IS_MPI |
358 |
|
|
id1 = tagRow(atom1) |
359 |
|
|
id2 = tagColumn(atom2) |
360 |
|
|
#else |
361 |
|
|
id1 = atom1 |
362 |
|
|
id2 = atom2 |
363 |
|
|
#endif |
364 |
|
|
|
365 |
|
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
366 |
|
|
|
367 |
gezelter |
611 |
! because the d vector is the rj - ri vector, and |
368 |
|
|
! because dUdx, dUdy, dUdz are the force on atom i, we need a |
369 |
|
|
! negative sign here: |
370 |
|
|
|
371 |
|
|
tau_Temp(1) = tau_Temp(1) - d(1) * dUdx |
372 |
|
|
tau_Temp(2) = tau_Temp(2) - d(1) * dUdy |
373 |
|
|
tau_Temp(3) = tau_Temp(3) - d(1) * dUdz |
374 |
|
|
tau_Temp(4) = tau_Temp(4) - d(2) * dUdx |
375 |
|
|
tau_Temp(5) = tau_Temp(5) - d(2) * dUdy |
376 |
|
|
tau_Temp(6) = tau_Temp(6) - d(2) * dUdz |
377 |
|
|
tau_Temp(7) = tau_Temp(7) - d(3) * dUdx |
378 |
|
|
tau_Temp(8) = tau_Temp(8) - d(3) * dUdy |
379 |
|
|
tau_Temp(9) = tau_Temp(9) - d(3) * dUdz |
380 |
|
|
|
381 |
gezelter |
483 |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
382 |
|
|
endif |
383 |
mmeineke |
377 |
endif |
384 |
|
|
|
385 |
|
|
if (do_pot) then |
386 |
|
|
#ifdef IS_MPI |
387 |
|
|
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126 |
388 |
|
|
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126 |
389 |
|
|
#else |
390 |
|
|
pot = pot + 4.0*eps*R126 |
391 |
|
|
#endif |
392 |
|
|
endif |
393 |
|
|
|
394 |
|
|
return |
395 |
|
|
end subroutine do_gb_pair |
396 |
|
|
|
397 |
|
|
end module gb_pair |
398 |
|
|
|
399 |
|
|
|