symmetrizer_oct_m Module Reference

Data Types
type	symmetrizer_t

Functions/Subroutines
subroutine, public	symmetrizer_init (this, mesh, symm)
subroutine, public	symmetrizer_build_map_buffer (this, mesh)
	Build the symmetrization map on GPU. More...
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	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	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)
subroutine, public	dsymmetrizer_apply_single (this, mesh, iop, field, symmfield)
	The same as for symmetrizer_apply, but a single symmetry operation. More...
subroutine, public	dsymmetrizer_apply_batch (this, mesh, iop, src, dst)
	Symmetrize a whole batch, returning another batch with the same layout. More...
subroutine, public	zsymmetrizer_apply_single (this, mesh, iop, field, symmfield)
	The same as for symmetrizer_apply, but a single symmetry operation. More...
subroutine, public	zsymmetrizer_apply_batch (this, mesh, iop, src, dst)
	Symmetrize a whole batch, returning another batch with the same layout. More...
subroutine	ssymmetrizer_apply_single (this, mesh, iop, field, symmfield)
	The same as for symmetrizer_apply, but a single symmetry operation. More...
subroutine, public	ssymmetrizer_apply_batch (this, mesh, iop, src, dst)
	Symmetrize a whole batch, returning another batch with the same layout. More...
subroutine	csymmetrizer_apply_single (this, mesh, iop, field, symmfield)
	The same as for symmetrizer_apply, but a single symmetry operation. More...
subroutine, public	csymmetrizer_apply_batch (this, mesh, iop, src, dst)
	Symmetrize a whole batch, returning another batch with the same layout. More...

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 170 of file symmetrizer.F90.

symmetrizer_build_map_buffer()

subroutine, public symmetrizer_oct_m::symmetrizer_build_map_buffer	(	type(symmetrizer_t), intent(inout)	this,
		class(mesh_t), intent(in)	mesh
	)

Build the symmetrization map on GPU.

Definition at line 256 of file symmetrizer.F90.

symmetrizer_end()

subroutine, public symmetrizer_oct_m::symmetrizer_end

(

type(symmetrizer_t), intent(inout)

this

)

Definition at line 286 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 308 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 425 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 613 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 656 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 773 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 961 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 1004 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
	)

The same as for symmetrizer_apply, but a single symmetry operation.

Parameters

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

Definition at line 1129 of file symmetrizer.F90.

dsymmetrizer_apply_batch()

subroutine, public symmetrizer_oct_m::dsymmetrizer_apply_batch	(	type(symmetrizer_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	iop,
		class(batch_t), intent(in)	src,
		class(batch_t), intent(inout)	dst
	)

Symmetrize a whole batch, returning another batch with the same layout.

Applies symmetry operation iop to every state of src and stores the result in dst (which must be pre-allocated with the same layout as src). Branches on the batch status: the device path runs the batched kernel, the host path symmetrizes each state (and spin component) via dsymmetrizer_apply_single.

Definition at line 1180 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
	)

The same as for symmetrizer_apply, but a single symmetry operation.

Parameters

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

Definition at line 1326 of file symmetrizer.F90.

zsymmetrizer_apply_batch()

subroutine, public symmetrizer_oct_m::zsymmetrizer_apply_batch	(	type(symmetrizer_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	iop,
		class(batch_t), intent(in)	src,
		class(batch_t), intent(inout)	dst
	)

Symmetrize a whole batch, returning another batch with the same layout.

Applies symmetry operation iop to every state of src and stores the result in dst (which must be pre-allocated with the same layout as src). Branches on the batch status: the device path runs the batched kernel, the host path symmetrizes each state (and spin component) via zsymmetrizer_apply_single.

Definition at line 1377 of file symmetrizer.F90.

ssymmetrizer_apply_single()

subroutine symmetrizer_oct_m::ssymmetrizer_apply_single ( type(symmetrizer_t), intent(in)  this, class(mesh_t), intent(in)  mesh, integer, intent(in)  iop, real(real32), dimension(:), intent(in), target  field, real(real32), dimension(:), intent(out)  symmfield  )

private

The same as for symmetrizer_apply, but a single symmetry operation.

Parameters

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

Definition at line 1527 of file symmetrizer.F90.

ssymmetrizer_apply_batch()

subroutine, public symmetrizer_oct_m::ssymmetrizer_apply_batch	(	type(symmetrizer_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	iop,
		class(batch_t), intent(in)	src,
		class(batch_t), intent(inout)	dst
	)

Symmetrize a whole batch, returning another batch with the same layout.

Applies symmetry operation iop to every state of src and stores the result in dst (which must be pre-allocated with the same layout as src). Branches on the batch status: the device path runs the batched kernel, the host path symmetrizes each state (and spin component) via ssymmetrizer_apply_single.

Definition at line 1578 of file symmetrizer.F90.

csymmetrizer_apply_single()

subroutine symmetrizer_oct_m::csymmetrizer_apply_single ( type(symmetrizer_t), intent(in)  this, class(mesh_t), intent(in)  mesh, integer, intent(in)  iop, complex(real32), dimension(:), intent(in), target  field, complex(real32), dimension(:), intent(out)  symmfield  )

private

The same as for symmetrizer_apply, but a single symmetry operation.

Parameters

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

Definition at line 1728 of file symmetrizer.F90.

csymmetrizer_apply_batch()

subroutine, public symmetrizer_oct_m::csymmetrizer_apply_batch	(	type(symmetrizer_t), intent(in)	this,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	iop,
		class(batch_t), intent(in)	src,
		class(batch_t), intent(inout)	dst
	)

Symmetrize a whole batch, returning another batch with the same layout.

Applies symmetry operation iop to every state of src and stores the result in dst (which must be pre-allocated with the same layout as src). Branches on the batch status: the device path runs the batched kernel, the host path symmetrizes each state (and spin component) via csymmetrizer_apply_single.

Definition at line 1779 of file symmetrizer.F90.