symmetrizer_oct_m Module Reference

Data Types
type	symmetrizer_t

Functions/Subroutines
subroutine, public	symmetrizer_init (this, mesh, symm)
subroutine, public	symmetrizer_end (this)
subroutine, public	symmetrize_lattice_vectors (this, size, initial_rlattice, rlattice, symmetrize)
	Given a symmetric lattice vector, symmetrize another one. More...
subroutine, public	dsymmetrizer_apply (this, mesh, field, field_vector, symmfield, symmfield_vector, suppress_warning, reduced_quantity)
	supply field and symmfield, and/or field_vector and symmfield_vector More...
subroutine, public	dsymmetrizer_apply_single (this, mesh, iop, field, symmfield)
subroutine, public	dsymmetrize_tensor_cart (symm, tensor, use_non_symmorphic)
	Symmetric a rank-2 tensor defined in Cartesian space. More...
subroutine, public	dsymmetrize_magneto_optics_cart (symm, tensor)
subroutine, public	zsymmetrizer_apply (this, mesh, field, field_vector, symmfield, symmfield_vector, suppress_warning, reduced_quantity)
	supply field and symmfield, and/or field_vector and symmfield_vector More...
subroutine, public	zsymmetrizer_apply_single (this, mesh, iop, field, symmfield)
subroutine, public	zsymmetrize_tensor_cart (symm, tensor, use_non_symmorphic)
	Symmetric a rank-2 tensor defined in Cartesian space. More...
subroutine, public	zsymmetrize_magneto_optics_cart (symm, tensor)

Function/Subroutine Documentation

symmetrizer_init()

subroutine, public symmetrizer_oct_m::symmetrizer_init	(	type(symmetrizer_t), intent(out)	this,
		class(mesh_t), intent(in)	mesh,
		type(symmetries_t), intent(in), target	symm
	)

Definition at line 160 of file symmetrizer.F90.

symmetrizer_end()

subroutine, public symmetrizer_oct_m::symmetrizer_end

(

type(symmetrizer_t), intent(inout)

this

)

Definition at line 243 of file symmetrizer.F90.

symmetrize_lattice_vectors()

subroutine, public symmetrizer_oct_m::symmetrize_lattice_vectors	(	class(symmetrizer_t), intent(in)	this,
		integer, intent(in)	size,
		real(real64), dimension(size,size), intent(in)	initial_rlattice,
		real(real64), dimension(size,size), intent(inout)	rlattice,
		logical, intent(in)	symmetrize
	)

Given a symmetric lattice vector, symmetrize another one.

This is done by symmetrizing the strain tensor This is partly inspired by the routine strainsym from Abinit To be more precise, we work with the right stretch tensor, which is identity plus strain

Definition at line 263 of file symmetrizer.F90.

dsymmetrizer_apply()

subroutine, public symmetrizer_oct_m::dsymmetrizer_apply	(	type(symmetrizer_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(in), optional, target	field,
		real(real64), dimension(:, :), intent(in), optional, target	field_vector,
		real(real64), dimension(:), intent(out), optional	symmfield,
		real(real64), dimension(:, :), intent(out), optional	symmfield_vector,
		logical, intent(in), optional	suppress_warning,
		logical, intent(in), optional	reduced_quantity
	)

supply field and symmfield, and/or field_vector and symmfield_vector

Parameters

[in]	field	(np)
[in]	field_vector	(np, 3)
[out]	symmfield	(np)
[out]	symmfield_vector	(np, 3)
[in]	suppress_warning	use to avoid output of discrepancy, for forces, where this routine is not used to symmetrize something already supposed to be symmetric, but rather to construct the quantity properly from reduced k-points

Definition at line 372 of file symmetrizer.F90.

dsymmetrizer_apply_single()

subroutine, public symmetrizer_oct_m::dsymmetrizer_apply_single	(	type(symmetrizer_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	iop,
		real(real64), dimension(:), intent(in), target	field,
		real(real64), dimension(:), intent(out)	symmfield
	)

Parameters

[in]	field	(np)
[out]	symmfield	(np)

Definition at line 529 of file symmetrizer.F90.

dsymmetrize_tensor_cart()

subroutine, public symmetrizer_oct_m::dsymmetrize_tensor_cart	(	type(symmetries_t), intent(in)	symm,
		real(real64), dimension(:,:), intent(inout)	tensor,
		logical, intent(in), optional	use_non_symmorphic
	)

Symmetric a rank-2 tensor defined in Cartesian space.

If use_non_symmorphic is set to true, the non-symmorphic operators are also used for the symmetrization

The operation is T = S * T * S^T, where T is a vector invariant by the symmetry operation S

Parameters

[in,out]

tensor

(3, 3)

Definition at line 587 of file symmetrizer.F90.

dsymmetrize_magneto_optics_cart()

subroutine, public symmetrizer_oct_m::dsymmetrize_magneto_optics_cart	(	type(symmetries_t), intent(in)	symm,
		real(real64), dimension(:,:,:), intent(inout)	tensor
	)

Parameters

[in,out]

tensor

(3, 3, 3)

Definition at line 630 of file symmetrizer.F90.

zsymmetrizer_apply()

subroutine, public symmetrizer_oct_m::zsymmetrizer_apply	(	type(symmetrizer_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		complex(real64), dimension(:), intent(in), optional, target	field,
		complex(real64), dimension(:, :), intent(in), optional, target	field_vector,
		complex(real64), dimension(:), intent(out), optional	symmfield,
		complex(real64), dimension(:, :), intent(out), optional	symmfield_vector,
		logical, intent(in), optional	suppress_warning,
		logical, intent(in), optional	reduced_quantity
	)

supply field and symmfield, and/or field_vector and symmfield_vector

Parameters

[in]	field	(np)
[in]	field_vector	(np, 3)
[out]	symmfield	(np)
[out]	symmfield_vector	(np, 3)
[in]	suppress_warning	use to avoid output of discrepancy, for forces, where this routine is not used to symmetrize something already supposed to be symmetric, but rather to construct the quantity properly from reduced k-points

Definition at line 747 of file symmetrizer.F90.

zsymmetrizer_apply_single()

subroutine, public symmetrizer_oct_m::zsymmetrizer_apply_single	(	type(symmetrizer_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	iop,
		complex(real64), dimension(:), intent(in), target	field,
		complex(real64), dimension(:), intent(out)	symmfield
	)

Parameters

[in]	field	(np)
[out]	symmfield	(np)

Definition at line 904 of file symmetrizer.F90.

zsymmetrize_tensor_cart()

subroutine, public symmetrizer_oct_m::zsymmetrize_tensor_cart	(	type(symmetries_t), intent(in)	symm,
		complex(real64), dimension(:,:), intent(inout)	tensor,
		logical, intent(in), optional	use_non_symmorphic
	)

Symmetric a rank-2 tensor defined in Cartesian space.

If use_non_symmorphic is set to true, the non-symmorphic operators are also used for the symmetrization

The operation is T = S * T * S^T, where T is a vector invariant by the symmetry operation S

Parameters

[in,out]

tensor

(3, 3)

Definition at line 962 of file symmetrizer.F90.

zsymmetrize_magneto_optics_cart()

subroutine, public symmetrizer_oct_m::zsymmetrize_magneto_optics_cart	(	type(symmetries_t), intent(in)	symm,
		complex(real64), dimension(:,:,:), intent(inout)	tensor
	)

Parameters

[in,out]

tensor

(3, 3, 3)

Definition at line 1005 of file symmetrizer.F90.