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root/group/trunk/OOPSE/libmdtools/calc_dipole_dipole.F90
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Comparing trunk/OOPSE/libmdtools/calc_dipole_dipole.F90 (file contents):
Revision 388 by chuckv, Fri Mar 21 22:11:50 2003 UTC vs.
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC

# Line 24 | Line 24 | contains
24      rrfsq = rrf * rrf
25      ! pre converts from mu in units of debye to kcal/mol
26      pre = 14.38362_dp
27 +
28 +
29 +    write(*,*) 'rrf = ', rrf
30 +    write(*,*) 'rt = ', rt
31 +    write(*,*) 'pre = ', pre
32      
33      dipole_initialized = .true.
34      
# Line 140 | Line 145 | contains
145        
146        
147   #ifdef IS_MPI
148 <       f_Row(1,atom1) = f_Row(1,atom1) + dudx
149 <       f_Row(2,atom1) = f_Row(2,atom1) + dudy
150 <       f_Row(3,atom1) = f_Row(3,atom1) + dudz
148 >       f_Row(1,atom1) = f_Row(1,atom1) - dudx
149 >       f_Row(2,atom1) = f_Row(2,atom1) - dudy
150 >       f_Row(3,atom1) = f_Row(3,atom1) - dudz
151  
152 <       f_Col(1,atom2) = f_Col(1,atom2) - dudx
153 <       f_Col(2,atom2) = f_Col(2,atom2) - dudy
154 <       f_Col(3,atom2) = f_Col(3,atom2) - dudz
152 >       f_Col(1,atom2) = f_Col(1,atom2) + dudx
153 >       f_Col(2,atom2) = f_Col(2,atom2) + dudy
154 >       f_Col(3,atom2) = f_Col(3,atom2) + dudz
155        
156         t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
157         t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
# Line 156 | Line 161 | contains
161         t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
162         t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
163   #else
164 <       f(1,atom1) = f(1,atom1) + dudx
165 <       f(2,atom1) = f(2,atom1) + dudy
166 <       f(3,atom1) = f(3,atom1) + dudz
164 >       f(1,atom1) = f(1,atom1) - dudx
165 >       f(2,atom1) = f(2,atom1) - dudy
166 >       f(3,atom1) = f(3,atom1) - dudz
167        
168 <       f(1,atom2) = f(1,atom2) - dudx
169 <       f(2,atom2) = f(2,atom2) - dudy
170 <       f(3,atom2) = f(3,atom2) - dudz
168 >       f(1,atom2) = f(1,atom2) + dudx
169 >       f(2,atom2) = f(2,atom2) + dudy
170 >       f(3,atom2) = f(3,atom2) + dudz
171        
172         t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
173         t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z

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