space_groups.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	space_groups
	Space Group Symmetry Module (version 1.0, January 16, 2020)

Functions/Subroutines
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 More...
subroutine, public	space_groups::identify_space_group (subsys, geo_section, gopt_env, iunit)
	routine indentifies the space group and finds rotation matrices. More...
subroutine, public	space_groups::spgr_find_equivalent_atoms (spgr, scoord)
	routine indentifies the equivalent atoms for each rotation matrix. More...
subroutine, public	space_groups::spgr_apply_rotations_coord (spgr, coord)
	routine applies the rotation matrices to the coordinates. More...
subroutine, public	space_groups::spgr_apply_rotations_force (spgr, force)
	routine applies the rotation matrices to the forces. More...
subroutine, public	space_groups::spgr_apply_rotations_stress (spgr, cell, stress)
	routine applies the rotation matrices to the stress tensor. More...
subroutine, public	space_groups::print_spgr (spgr)
	routine prints Space Group Information. More...
subroutine, public	space_groups::spgr_write_stress_tensor (stress, spgr)
	Variable precision output of the symmetrized stress tensor. More...