Lines Matching refs:lg3x3
81 TYPE(local_g3x3_constraint_type), POINTER :: lg3x3(:) local
101 lcolv=lcolv, lg3x3=lg3x3, lg4x6=lg4x6)
103 lcolv, lg3x3, lg4x6, first_atom, particle_set, cell)
115 lg3x3 => gci%lg3x3
118 lcolv, lg3x3, lg4x6, 1, particle_set, cell)
140 lcolv, lg3x3, lg4x6, first_atom, particle_set, cell) argument
148 TYPE(local_g3x3_constraint_type), POINTER :: lg3x3(:) local
168 lg3x3(iconst)%ra_old = particle_set(index)%r
170 lg3x3(iconst)%rb_old = particle_set(index)%r
172 lg3x3(iconst)%rc_old = particle_set(index)%r
221 TYPE(local_g3x3_constraint_type), POINTER :: lg3x3(:) local
240 CALL get_molecule(molecule, first_atom=first_atom, lg3x3=lg3x3, &
243 first_atom, lg3x3, lg4x6, lcolv, particle_set, pv)
254 lg3x3 => gci%lg3x3
257 1, lg3x3, lg4x6, lcolv, particle_set, pv)
289 first_atom, lg3x3, lg4x6, lcolv, particle_set, pv) argument
296 TYPE(local_g3x3_constraint_type), POINTER :: lg3x3(:) local
319 lambda_3x3 = lg3x3(iconst)%lambda
321 fc1 = lambda_3x3(1)*lg3x3(iconst)%fa + &
322 lambda_3x3(2)*lg3x3(iconst)%fb
323 fc2 = -lambda_3x3(1)*lg3x3(iconst)%fa + &
324 lambda_3x3(3)*lg3x3(iconst)%fc
325 fc3 = -lambda_3x3(2)*lg3x3(iconst)%fb - &
326 lambda_3x3(3)*lg3x3(iconst)%fc