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module | space_groups |
| Space Group Symmetry Module (version 1.0, January 16, 2020)
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subroutine, public | space_groups::spgr_create (scoor, types, cell, gopt_env, eps_symmetry, pol, ranges, nparticle, n_atom, n_core, n_shell, iunit, print_atoms) |
| routine creates the space group structure
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subroutine, public | space_groups::identify_space_group (subsys, geo_section, gopt_env, iunit) |
| routine indentifies the space group and finds rotation matrices.
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subroutine, public | space_groups::spgr_find_equivalent_atoms (spgr, scoord) |
| routine indentifies the equivalent atoms for each rotation matrix.
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subroutine, public | space_groups::spgr_apply_rotations_coord (spgr, coord) |
| routine applies the rotation matrices to the coordinates.
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subroutine, public | space_groups::spgr_apply_rotations_force (spgr, force) |
| routine applies the rotation matrices to the forces.
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subroutine, public | space_groups::spgr_apply_rotations_stress (spgr, cell, stress) |
| routine applies the rotation matrices to the stress tensor.
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subroutine, public | space_groups::print_spgr (spgr) |
| routine prints Space Group Information.
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subroutine, public | space_groups::spgr_write_stress_tensor (stress, spgr) |
| Variable precision output of the symmetrized stress tensor.
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