space_groups Module Reference

Space Group Symmetry Module (version 1.0, January 16, 2020) More...

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

Detailed Description

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

History

Pierre-André Cazade [pcazade] 01.2020 - University of Limerick

Author

Pierre-André Cazade (first version)

Function/Subroutine Documentation

spgr_create()

subroutine, public space_groups::spgr_create	(	real(kind=dp), dimension(:, :), intent(in)	scoor,
		integer, dimension(:), intent(in)	types,
		type(cell_type), intent(in), pointer	cell,
		type(gopt_f_type), intent(in), pointer	gopt_env,
		real(kind=dp), intent(in), optional	eps_symmetry,
		real(kind=dp), dimension(3), intent(in), optional	pol,
		integer, dimension(:, :), intent(in), optional	ranges,
		integer, intent(in), optional	nparticle,
		integer, intent(in), optional	n_atom,
		integer, intent(in), optional	n_core,
		integer, intent(in), optional	n_shell,
		integer, intent(in)	iunit,
		logical, intent(in)	print_atoms
	)

routine creates the space group structure

Parameters

scoor	...
types	...
cell	...
gopt_env	...
eps_symmetry	...
pol	...
ranges	...
nparticle	...
n_atom	...
n_core	...
n_shell	...
iunit	...
print_atoms	...

History

01.2020 created [pcazade]

Author

Pierre-André Cazade (first version)

Definition at line 81 of file space_groups.F.

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identify_space_group()

subroutine, public space_groups::identify_space_group	(	type(cp_subsys_type), intent(in), pointer	subsys,
		type(section_vals_type), intent(in), pointer	geo_section,
		type(gopt_f_type), intent(in), pointer	gopt_env,
		integer, intent(in)	iunit
	)

routine indentifies the space group and finds rotation matrices.

Parameters

subsys	...
geo_section	...
gopt_env	...
iunit	...

History

01.2020 created [pcazade]

Author

Pierre-André Cazade (first version)

Note

rotation matrices innclude translations and translation symmetry: it works with supercells as well.

Definition at line 285 of file space_groups.F.

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spgr_find_equivalent_atoms()

subroutine, public space_groups::spgr_find_equivalent_atoms	(	type(spgr_type), intent(inout), pointer	spgr,
		real(kind=dp), dimension(:, :), intent(in), allocatable	scoord
	)

routine indentifies the equivalent atoms for each rotation matrix.

Parameters

spgr	...
scoord	...

History

01.2020 created [pcazade]

Author

Pierre-André Cazade (first version)

Definition at line 400 of file space_groups.F.

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spgr_apply_rotations_coord()

subroutine, public space_groups::spgr_apply_rotations_coord	(	type(spgr_type), intent(in), pointer	spgr,
		real(kind=dp), dimension(:), intent(inout)	coord
	)

routine applies the rotation matrices to the coordinates.

Parameters

spgr	...
coord	...

History

01.2020 created [pcazade]

Author

Pierre-André Cazade (first version)

Definition at line 617 of file space_groups.F.

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spgr_apply_rotations_force()

subroutine, public space_groups::spgr_apply_rotations_force	(	type(spgr_type), intent(in), pointer	spgr,
		real(kind=dp), dimension(:), intent(inout)	force
	)

routine applies the rotation matrices to the forces.

Parameters

spgr	...
force	...

History

01.2020 created [pcazade]

Author

Pierre-André Cazade (first version)

Definition at line 678 of file space_groups.F.

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spgr_apply_rotations_stress()

subroutine, public space_groups::spgr_apply_rotations_stress	(	type(spgr_type), intent(in), pointer	spgr,
		type(cell_type), intent(in), pointer	cell,
		real(kind=dp), dimension(3, 3), intent(inout)	stress
	)

routine applies the rotation matrices to the stress tensor.

Parameters

spgr	...
cell	...
stress	...

History

01.2020 created [pcazade]

Author

Pierre-André Cazade (first version)

Definition at line 773 of file space_groups.F.

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print_spgr()

subroutine, public space_groups::print_spgr

(

type(spgr_type), intent(in), pointer

spgr

)

routine prints Space Group Information.

Parameters

spgr

...

History

01.2020 created [pcazade]

Author

Pierre-André Cazade (first version)

Definition at line 829 of file space_groups.F.

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spgr_write_stress_tensor()

subroutine, public space_groups::spgr_write_stress_tensor	(	real(kind=dp), dimension(3, 3), intent(in)	stress,
		type(spgr_type), intent(in), pointer	spgr
	)

Variable precision output of the symmetrized stress tensor.

Parameters

stress	tensor ...
spgr	...

History

07.2020 adapted to spgr [pcazade]

Author

MK (26.08.2010).

Definition at line 901 of file space_groups.F.

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