9 |
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!! @author Matthew Meineke |
10 |
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!! @author Christopher Fennel |
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!! @author J. Daniel Gezelter |
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< |
!! @version $Id: calc_sticky_pair.F90,v 1.3 2003-04-02 22:19:03 mmeineke Exp $, $Date: 2003-04-02 22:19:03 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.9 2003-05-13 21:23:41 mmeineke Exp $, $Date: 2003-05-13 21:23:41 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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module sticky_pair |
15 |
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16 |
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use force_globals |
17 |
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use definitions |
18 |
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use simulation |
19 |
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#ifdef IS_MPI |
20 |
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use mpiSimulation |
21 |
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#endif |
25 |
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PRIVATE |
26 |
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27 |
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logical, save :: sticky_initialized = .false. |
28 |
< |
real( kind = dp ), save :: SSD_w0 |
29 |
< |
real( kind = dp ), save :: SSD_v0 |
30 |
< |
real( kind = dp ), save :: SSD_rl |
31 |
< |
real( kind = dp ), save :: SSD_ru |
32 |
< |
real( kind = dp ), save :: SSD_rup |
28 |
> |
real( kind = dp ), save :: SSD_w0 = 0.0_dp |
29 |
> |
real( kind = dp ), save :: SSD_v0 = 0.0_dp |
30 |
> |
real( kind = dp ), save :: SSD_rl = 0.0_dp |
31 |
> |
real( kind = dp ), save :: SSD_ru = 0.0_dp |
32 |
> |
real( kind = dp ), save :: SSD_rup = 0.0_dp |
33 |
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|
34 |
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public :: check_sticky_FF |
35 |
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public :: set_sticky_params |
61 |
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62 |
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subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, & |
63 |
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do_pot, do_stress) |
64 |
< |
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64 |
> |
|
65 |
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!! This routine does only the sticky portion of the SSD potential |
66 |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
67 |
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!! The Lennard-Jones and dipolar interaction must be handled separately. |
68 |
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68 |
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|
69 |
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!! We assume that the rotation matrices have already been calculated |
70 |
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!! and placed in the A array. |
71 |
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71 |
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|
72 |
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!! i and j are pointers to the two SSD atoms |
73 |
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|
74 |
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integer, intent(in) :: atom1, atom2 |
75 |
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real (kind=dp), intent(inout) :: rij, r2 |
76 |
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real (kind=dp), dimension(3), intent(in) :: d |
77 |
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real (kind=dp) :: pot |
78 |
< |
real (kind=dp), dimension(:,:) :: A |
79 |
< |
real (kind=dp), dimension(:,:) :: f |
80 |
< |
real (kind=dp), dimension(:,:) :: t |
78 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
79 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
80 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
81 |
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logical, intent(in) :: do_pot, do_stress |
82 |
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|
83 |
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real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
94 |
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real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
95 |
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real (kind=dp) :: fxradial, fyradial, fzradial |
96 |
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real (kind=dp) :: rijtest, rjitest |
97 |
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|
97 |
> |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
98 |
> |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
99 |
> |
|
100 |
> |
|
101 |
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if (.not.sticky_initialized) then |
102 |
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write(*,*) 'Sticky forces not initialized!' |
103 |
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return |
104 |
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endif |
105 |
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106 |
< |
r3 = r2*rij |
107 |
< |
r5 = r3*r2 |
108 |
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|
109 |
< |
drdx = d(1) / rij |
110 |
< |
drdy = d(2) / rij |
111 |
< |
drdz = d(3) / rij |
112 |
< |
|
106 |
> |
if ( rij .LE. SSD_rup ) then |
107 |
> |
|
108 |
> |
r3 = r2*rij |
109 |
> |
r5 = r3*r2 |
110 |
> |
|
111 |
> |
drdx = d(1) / rij |
112 |
> |
drdy = d(2) / rij |
113 |
> |
drdz = d(3) / rij |
114 |
> |
|
115 |
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#ifdef IS_MPI |
116 |
< |
! rotate the inter-particle separation into the two different |
117 |
< |
! body-fixed coordinate systems: |
118 |
< |
|
119 |
< |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
120 |
< |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
121 |
< |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
122 |
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|
123 |
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! negative sign because this is the vector from j to i: |
124 |
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|
125 |
< |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
126 |
< |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
127 |
< |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
116 |
> |
! rotate the inter-particle separation into the two different |
117 |
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! body-fixed coordinate systems: |
118 |
> |
|
119 |
> |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
120 |
> |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
121 |
> |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
122 |
> |
|
123 |
> |
! negative sign because this is the vector from j to i: |
124 |
> |
|
125 |
> |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
126 |
> |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
127 |
> |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
128 |
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#else |
129 |
< |
! rotate the inter-particle separation into the two different |
130 |
< |
! body-fixed coordinate systems: |
131 |
< |
|
132 |
< |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
133 |
< |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
134 |
< |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
135 |
< |
|
136 |
< |
! negative sign because this is the vector from j to i: |
137 |
< |
|
138 |
< |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
139 |
< |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
140 |
< |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
129 |
> |
! rotate the inter-particle separation into the two different |
130 |
> |
! body-fixed coordinate systems: |
131 |
> |
|
132 |
> |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
133 |
> |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
134 |
> |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
135 |
> |
|
136 |
> |
! negative sign because this is the vector from j to i: |
137 |
> |
|
138 |
> |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
139 |
> |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
140 |
> |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
141 |
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#endif |
136 |
– |
|
137 |
– |
xi2 = xi*xi |
138 |
– |
yi2 = yi*yi |
139 |
– |
zi2 = zi*zi |
140 |
– |
|
141 |
– |
xj2 = xj*xj |
142 |
– |
yj2 = yj*yj |
143 |
– |
zj2 = zj*zj |
144 |
– |
|
145 |
– |
call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
146 |
– |
|
147 |
– |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
148 |
– |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
149 |
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w = wi+wj |
150 |
– |
|
151 |
– |
zif = zi/rij - 0.6d0 |
152 |
– |
zis = zi/rij + 0.8d0 |
153 |
– |
|
154 |
– |
zjf = zj/rij - 0.6d0 |
155 |
– |
zjs = zj/rij + 0.8d0 |
156 |
– |
|
157 |
– |
wip = zif*zif*zis*zis - SSD_w0 |
158 |
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wjp = zjf*zjf*zjs*zjs - SSD_w0 |
159 |
– |
wp = wip + wjp |
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143 |
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if (do_pot) then |
143 |
> |
xi2 = xi*xi |
144 |
> |
yi2 = yi*yi |
145 |
> |
zi2 = zi*zi |
146 |
> |
|
147 |
> |
xj2 = xj*xj |
148 |
> |
yj2 = yj*yj |
149 |
> |
zj2 = zj*zj |
150 |
> |
|
151 |
> |
call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
152 |
> |
|
153 |
> |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
154 |
> |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
155 |
> |
w = wi+wj |
156 |
> |
|
157 |
> |
zif = zi/rij - 0.6d0 |
158 |
> |
zis = zi/rij + 0.8d0 |
159 |
> |
|
160 |
> |
zjf = zj/rij - 0.6d0 |
161 |
> |
zjs = zj/rij + 0.8d0 |
162 |
> |
|
163 |
> |
wip = zif*zif*zis*zis - SSD_w0 |
164 |
> |
wjp = zjf*zjf*zjs*zjs - SSD_w0 |
165 |
> |
wp = wip + wjp |
166 |
> |
|
167 |
> |
if (do_pot) then |
168 |
|
#ifdef IS_MPI |
169 |
< |
pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
170 |
< |
pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) |
169 |
> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
170 |
> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) |
171 |
|
#else |
172 |
< |
pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
172 |
> |
pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
173 |
|
#endif |
174 |
< |
endif |
169 |
< |
|
170 |
< |
dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
171 |
< |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
172 |
< |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
173 |
< |
|
174 |
< |
dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
175 |
< |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
176 |
< |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
177 |
< |
|
178 |
< |
uglyi = zif*zif*zis + zif*zis*zis |
179 |
< |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
180 |
< |
|
181 |
< |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
182 |
< |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
183 |
< |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
184 |
< |
|
185 |
< |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
186 |
< |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
187 |
< |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
188 |
< |
|
189 |
< |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
190 |
< |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
191 |
< |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
192 |
< |
|
193 |
< |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
194 |
< |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
195 |
< |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
196 |
< |
|
197 |
< |
dwipdux = 2.0d0*yi*uglyi/rij |
198 |
< |
dwipduy = -2.0d0*xi*uglyi/rij |
199 |
< |
dwipduz = 0.0d0 |
200 |
< |
|
201 |
< |
dwjpdux = 2.0d0*yj*uglyj/rij |
202 |
< |
dwjpduy = -2.0d0*xj*uglyj/rij |
203 |
< |
dwjpduz = 0.0d0 |
204 |
< |
|
205 |
< |
! do the torques first since they are easy: |
206 |
< |
! remember that these are still in the body fixed axes |
207 |
< |
|
208 |
< |
txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux) |
209 |
< |
tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy) |
210 |
< |
tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz) |
211 |
< |
|
212 |
< |
txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux) |
213 |
< |
tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy) |
214 |
< |
tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz) |
215 |
< |
|
216 |
< |
! go back to lab frame using transpose of rotation matrix: |
217 |
< |
|
218 |
< |
#ifdef IS_MPI |
219 |
< |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
220 |
< |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
221 |
< |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
222 |
< |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
223 |
< |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
224 |
< |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
225 |
< |
|
226 |
< |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
227 |
< |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
228 |
< |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
229 |
< |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
230 |
< |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
231 |
< |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
232 |
< |
#else |
233 |
< |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
234 |
< |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
235 |
< |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
236 |
< |
|
237 |
< |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
238 |
< |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
239 |
< |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
240 |
< |
#endif |
241 |
< |
! Now, on to the forces: |
242 |
< |
|
243 |
< |
write(*,'(a4,3es12.3)') 't1= ', t(1:3,atom1) |
244 |
< |
write(*,'(a4,3es12.3)') 't2= ', t(1:3,atom2) |
245 |
< |
write(*,*) |
174 |
> |
endif |
175 |
|
|
176 |
< |
! first rotate the i terms back into the lab frame: |
176 |
> |
dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
177 |
> |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
178 |
> |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
179 |
|
|
180 |
< |
#ifdef IS_MPI |
181 |
< |
fxii = a_Row(1,atom1)*(s*dwidx+sp*dwipdx) + & |
182 |
< |
a_Row(4,atom1)*(s*dwidy+sp*dwipdy) + & |
252 |
< |
a_Row(7,atom1)*(s*dwidz+sp*dwipdz) |
253 |
< |
fyii = a_Row(2,atom1)*(s*dwidx+sp*dwipdx) + & |
254 |
< |
a_Row(5,atom1)*(s*dwidy+sp*dwipdy) + & |
255 |
< |
a_Row(8,atom1)*(s*dwidz+sp*dwipdz) |
256 |
< |
fzii = a_Row(3,atom1)*(s*dwidx+sp*dwipdx) + & |
257 |
< |
a_Row(6,atom1)*(s*dwidy+sp*dwipdy) + & |
258 |
< |
a_Row(9,atom1)*(s*dwidz+sp*dwipdz) |
180 |
> |
dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
181 |
> |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
182 |
> |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
183 |
|
|
184 |
< |
fxjj = a_Col(1,atom2)*(s*dwjdx+sp*dwjpdx) + & |
185 |
< |
a_Col(4,atom2)*(s*dwjdy+sp*dwjpdy) + & |
186 |
< |
a_Col(7,atom2)*(s*dwjdz+sp*dwjpdz) |
187 |
< |
fyjj = a_Col(2,atom2)*(s*dwjdx+sp*dwjpdx) + & |
188 |
< |
a_Col(5,atom2)*(s*dwjdy+sp*dwjpdy) + & |
189 |
< |
a_Col(8,atom2)*(s*dwjdz+sp*dwjpdz) |
190 |
< |
fzjj = a_Col(3,atom2)*(s*dwjdx+sp*dwjpdx)+ & |
191 |
< |
a_Col(6,atom2)*(s*dwjdy+sp*dwjpdy) + & |
192 |
< |
a_Col(9,atom2)*(s*dwjdz+sp*dwjpdz) |
184 |
> |
uglyi = zif*zif*zis + zif*zis*zis |
185 |
> |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
186 |
> |
|
187 |
> |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
188 |
> |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
189 |
> |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
190 |
> |
|
191 |
> |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
192 |
> |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
193 |
> |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
194 |
> |
|
195 |
> |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
196 |
> |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
197 |
> |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
198 |
> |
|
199 |
> |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
200 |
> |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
201 |
> |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
202 |
> |
|
203 |
> |
dwipdux = 2.0d0*yi*uglyi/rij |
204 |
> |
dwipduy = -2.0d0*xi*uglyi/rij |
205 |
> |
dwipduz = 0.0d0 |
206 |
> |
|
207 |
> |
dwjpdux = 2.0d0*yj*uglyj/rij |
208 |
> |
dwjpduy = -2.0d0*xj*uglyj/rij |
209 |
> |
dwjpduz = 0.0d0 |
210 |
> |
|
211 |
> |
! do the torques first since they are easy: |
212 |
> |
! remember that these are still in the body fixed axes |
213 |
> |
|
214 |
> |
txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux) |
215 |
> |
tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy) |
216 |
> |
tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz) |
217 |
> |
|
218 |
> |
txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux) |
219 |
> |
tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy) |
220 |
> |
tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz) |
221 |
> |
|
222 |
> |
! go back to lab frame using transpose of rotation matrix: |
223 |
> |
|
224 |
> |
#ifdef IS_MPI |
225 |
> |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
226 |
> |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
227 |
> |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
228 |
> |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
229 |
> |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
230 |
> |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
231 |
> |
|
232 |
> |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
233 |
> |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
234 |
> |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
235 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
236 |
> |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
237 |
> |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
238 |
|
#else |
239 |
< |
fxii = a(1,atom1)*(s*dwidx+sp*dwipdx) + & |
240 |
< |
a(4,atom1)*(s*dwidy+sp*dwipdy) + & |
241 |
< |
a(7,atom1)*(s*dwidz+sp*dwipdz) |
273 |
< |
fyii = a(2,atom1)*(s*dwidx+sp*dwipdx) + & |
274 |
< |
a(5,atom1)*(s*dwidy+sp*dwipdy) + & |
275 |
< |
a(8,atom1)*(s*dwidz+sp*dwipdz) |
276 |
< |
fzii = a(3,atom1)*(s*dwidx+sp*dwipdx) + & |
277 |
< |
a(6,atom1)*(s*dwidy+sp*dwipdy) + & |
278 |
< |
a(9,atom1)*(s*dwidz+sp*dwipdz) |
239 |
> |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
240 |
> |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
241 |
> |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
242 |
|
|
243 |
< |
fxjj = a(1,atom2)*(s*dwjdx+sp*dwjpdx) + & |
244 |
< |
a(4,atom2)*(s*dwjdy+sp*dwjpdy) + & |
245 |
< |
a(7,atom2)*(s*dwjdz+sp*dwjpdz) |
246 |
< |
fyjj = a(2,atom2)*(s*dwjdx+sp*dwjpdx) + & |
247 |
< |
a(5,atom2)*(s*dwjdy+sp*dwjpdy) + & |
248 |
< |
a(8,atom2)*(s*dwjdz+sp*dwjpdz) |
249 |
< |
fzjj = a(3,atom2)*(s*dwjdx+sp*dwjpdx)+ & |
250 |
< |
a(6,atom2)*(s*dwjdy+sp*dwjpdy) + & |
251 |
< |
a(9,atom2)*(s*dwjdz+sp*dwjpdz) |
243 |
> |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
244 |
> |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
245 |
> |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
246 |
> |
#endif |
247 |
> |
! Now, on to the forces: |
248 |
> |
|
249 |
> |
! first rotate the i terms back into the lab frame: |
250 |
> |
|
251 |
> |
radcomxi = s*dwidx+sp*dwipdx |
252 |
> |
radcomyi = s*dwidy+sp*dwipdy |
253 |
> |
radcomzi = s*dwidz+sp*dwipdz |
254 |
> |
|
255 |
> |
radcomxj = s*dwjdx+sp*dwjpdx |
256 |
> |
radcomyj = s*dwjdy+sp*dwjpdy |
257 |
> |
radcomzj = s*dwjdz+sp*dwjpdz |
258 |
> |
|
259 |
> |
#ifdef IS_MPI |
260 |
> |
fxii = a_Row(1,atom1)*(radcomxi) + & |
261 |
> |
a_Row(4,atom1)*(radcomyi) + & |
262 |
> |
a_Row(7,atom1)*(radcomzi) |
263 |
> |
fyii = a_Row(2,atom1)*(radcomxi) + & |
264 |
> |
a_Row(5,atom1)*(radcomyi) + & |
265 |
> |
a_Row(8,atom1)*(radcomzi) |
266 |
> |
fzii = a_Row(3,atom1)*(radcomxi) + & |
267 |
> |
a_Row(6,atom1)*(radcomyi) + & |
268 |
> |
a_Row(9,atom1)*(radcomzi) |
269 |
> |
|
270 |
> |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
271 |
> |
a_Col(4,atom2)*(radcomyj) + & |
272 |
> |
a_Col(7,atom2)*(radcomzj) |
273 |
> |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
274 |
> |
a_Col(5,atom2)*(radcomyj) + & |
275 |
> |
a_Col(8,atom2)*(radcomzj) |
276 |
> |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
277 |
> |
a_Col(6,atom2)*(radcomyj) + & |
278 |
> |
a_Col(9,atom2)*(radcomzj) |
279 |
> |
#else |
280 |
> |
fxii = a(1,atom1)*(radcomxi) + & |
281 |
> |
a(4,atom1)*(radcomyi) + & |
282 |
> |
a(7,atom1)*(radcomzi) |
283 |
> |
fyii = a(2,atom1)*(radcomxi) + & |
284 |
> |
a(5,atom1)*(radcomyi) + & |
285 |
> |
a(8,atom1)*(radcomzi) |
286 |
> |
fzii = a(3,atom1)*(radcomxi) + & |
287 |
> |
a(6,atom1)*(radcomyi) + & |
288 |
> |
a(9,atom1)*(radcomzi) |
289 |
> |
|
290 |
> |
fxjj = a(1,atom2)*(radcomxj) + & |
291 |
> |
a(4,atom2)*(radcomyj) + & |
292 |
> |
a(7,atom2)*(radcomzj) |
293 |
> |
fyjj = a(2,atom2)*(radcomxj) + & |
294 |
> |
a(5,atom2)*(radcomyj) + & |
295 |
> |
a(8,atom2)*(radcomzj) |
296 |
> |
fzjj = a(3,atom2)*(radcomxj)+ & |
297 |
> |
a(6,atom2)*(radcomyj) + & |
298 |
> |
a(9,atom2)*(radcomzj) |
299 |
|
#endif |
290 |
– |
|
291 |
– |
fxij = -fxii |
292 |
– |
fyij = -fyii |
293 |
– |
fzij = -fzii |
294 |
– |
|
295 |
– |
fxji = -fxjj |
296 |
– |
fyji = -fyjj |
297 |
– |
fzji = -fzjj |
298 |
– |
|
299 |
– |
! now assemble these with the radial-only terms: |
300 |
|
|
301 |
< |
fxradial = 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + fxii + fxji) |
302 |
< |
fyradial = 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + fyii + fyji) |
303 |
< |
fzradial = 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + fzii + fzji) |
304 |
< |
|
301 |
> |
fxij = -fxii |
302 |
> |
fyij = -fyii |
303 |
> |
fzij = -fzii |
304 |
> |
|
305 |
> |
fxji = -fxjj |
306 |
> |
fyji = -fyjj |
307 |
> |
fzji = -fzjj |
308 |
> |
|
309 |
> |
! now assemble these with the radial-only terms: |
310 |
> |
|
311 |
> |
fxradial = 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + fxii + fxji) |
312 |
> |
fyradial = 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + fyii + fyji) |
313 |
> |
fzradial = 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + fzii + fzji) |
314 |
> |
|
315 |
|
#ifdef IS_MPI |
316 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
317 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
318 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
319 |
< |
|
320 |
< |
f_Col(1,atom2) = f_Col(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - & |
321 |
< |
dspdr*drdx*wp + fxjj + fxij) |
322 |
< |
f_Col(2,atom2) = f_Col(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - & |
313 |
< |
dspdr*drdy*wp + fyjj + fyij) |
314 |
< |
f_Col(3,atom2) = f_Col(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - & |
315 |
< |
dspdr*drdz*wp + fzjj + fzij) |
316 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
317 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
318 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
319 |
> |
|
320 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
321 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
322 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
323 |
|
#else |
324 |
< |
f(1,atom1) = f(1,atom1) + fxradial |
325 |
< |
f(2,atom1) = f(2,atom1) + fyradial |
326 |
< |
f(3,atom1) = f(3,atom1) + fzradial |
327 |
< |
|
328 |
< |
f(1,atom2) = f(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - dspdr*drdx*wp + & |
329 |
< |
fxjj + fxij) |
330 |
< |
f(2,atom2) = f(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - dspdr*drdy*wp + & |
324 |
< |
fyjj + fyij) |
325 |
< |
f(3,atom2) = f(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - dspdr*drdz*wp + & |
326 |
< |
fzjj + fzij) |
324 |
> |
f(1,atom1) = f(1,atom1) + fxradial |
325 |
> |
f(2,atom1) = f(2,atom1) + fyradial |
326 |
> |
f(3,atom1) = f(3,atom1) + fzradial |
327 |
> |
|
328 |
> |
f(1,atom2) = f(1,atom2) - fxradial |
329 |
> |
f(2,atom2) = f(2,atom2) - fyradial |
330 |
> |
f(3,atom2) = f(3,atom2) - fzradial |
331 |
|
#endif |
332 |
< |
|
333 |
< |
if (do_stress) then |
334 |
< |
tau_Temp(1) = tau_Temp(1) + fxradial * d(1) |
335 |
< |
tau_Temp(2) = tau_Temp(2) + fxradial * d(2) |
336 |
< |
tau_Temp(3) = tau_Temp(3) + fxradial * d(3) |
337 |
< |
tau_Temp(4) = tau_Temp(4) + fyradial * d(1) |
338 |
< |
tau_Temp(5) = tau_Temp(5) + fyradial * d(2) |
339 |
< |
tau_Temp(6) = tau_Temp(6) + fyradial * d(3) |
340 |
< |
tau_Temp(7) = tau_Temp(7) + fzradial * d(1) |
341 |
< |
tau_Temp(8) = tau_Temp(8) + fzradial * d(2) |
342 |
< |
tau_Temp(9) = tau_Temp(9) + fzradial * d(3) |
343 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
332 |
> |
|
333 |
> |
if (do_stress) then |
334 |
> |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
335 |
> |
tau_Temp(1) = tau_Temp(1) + fxradial * d(1) |
336 |
> |
tau_Temp(2) = tau_Temp(2) + fxradial * d(2) |
337 |
> |
tau_Temp(3) = tau_Temp(3) + fxradial * d(3) |
338 |
> |
tau_Temp(4) = tau_Temp(4) + fyradial * d(1) |
339 |
> |
tau_Temp(5) = tau_Temp(5) + fyradial * d(2) |
340 |
> |
tau_Temp(6) = tau_Temp(6) + fyradial * d(3) |
341 |
> |
tau_Temp(7) = tau_Temp(7) + fzradial * d(1) |
342 |
> |
tau_Temp(8) = tau_Temp(8) + fzradial * d(2) |
343 |
> |
tau_Temp(9) = tau_Temp(9) + fzradial * d(3) |
344 |
> |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
345 |
> |
endif |
346 |
> |
endif |
347 |
|
endif |
348 |
< |
|
348 |
> |
|
349 |
|
end subroutine do_sticky_pair |
350 |
|
|
351 |
|
!! calculates the switching functions and their derivatives for a given |