wfs_elec_oct_m::wfs_elec_t Type Reference

batches of electronic states More...

Detailed Description

batches of electronic states

This class extends the abstract batch class (batch_oct_m::batch_t) by adding information on the k-point, and whether the phase is included.

Note

a 'batch' of states, represented by this class can only contain wave functions with the same k point.

Definition at line 138 of file wfs_elec.F90.

Inheritance diagram for wfs_elec_oct_m::wfs_elec_t:

Public Attributes
integer, public	ik
	index of the k-point for this set of wave functions More...
logical, public	has_phase
	the stored wave functions include the phase More...
Public Attributes inherited from batch_oct_m::batch_t
integer, public	nst
	number of functions in the batch More...
integer, public	dim
	Spinor dimension of the state (one, or two for spinors) More...
integer, dimension(:), allocatable, public	ist
	map from an global to local index More...
integer, public	nst_linear
	nst_linear = nst * stddim More...
real(real64), dimension(:, :, :), pointer, public, contiguous	dff
	pointer to real mesh functions: indices are (1:np, 1:dim, 1:nst) More...
complex(real64), dimension(:, :, :), pointer, public, contiguous	zff
	pointer to complex mesh functions: indices are (1:np, 1:dim, 1:nst) More...
real(real64), dimension(:, :), pointer, public, contiguous	dff_linear
	pointer to real mesh functions: indices are (1:np, 1:nst_linear) More...
complex(real64), dimension(:, :), pointer, public, contiguous	zff_linear
	pointer to complex mesh functions: indices are (1:np, 1:nst_linear) More...
real(real64), dimension(:, :), pointer, public, contiguous	dff_pack
	pointer to real mesh functions: indices are (1:nst_linear, 1:np) More...
complex(real64), dimension(:, :), pointer, public, contiguous	zff_pack
	pointer to complex mesh functions: indices are (1:nst_linear, 1:np) More...
integer(int64), dimension(1:2), public	pack_size
	pack_size = [pad_pow2(nst_linear), np] (see math_oct_m::pad_pow2) More...
integer(int64), dimension(1:2), public	pack_size_real
	pack_size_real = pack_size; if batch type is complex, then pack_size_real(1) = 2*pack_size(1) More...
type(accel_mem_t), public	ff_device
	pointer to device memory More...

Private Member Functions
procedure	clone_to => wfs_elec_clone_to
	clone to another wfs_elec_t object More...
procedure	clone_to_array => wfs_elec_clone_to_array
	clone the data to multipe wfs_elec_t objects More...
procedure	copy_to => wfs_elec_copy_to
	copy the data of teh contained batch to another (existing) wfs_elec_t object More...
procedure	check_compatibility_with => wfs_elec_check_compatibility_with
	check whether the object is compatible with a target object More...
procedure	end => wfs_elec_end
	finalze the object and the contained batch More...

Member Function/Subroutine Documentation

clone_to()

procedure wfs_elec_oct_m::wfs_elec_t::clone_to

private

clone to another wfs_elec_t object

Parameters

[in]	this	source data
[out]	dest	destination (currently only wfs_elec_t)
[in]	pack	optional flag whether to pack
[in]	copy_data	optional flag whether to copy the data (deep copy)
[in]	new_np	optional number of points to copy

Definition at line 149 of file wfs_elec.F90.

clone_to_array()

procedure wfs_elec_oct_m::wfs_elec_t::clone_to_array

private

clone the data to multipe wfs_elec_t objects

Parameters

[in]	this	source
[out]	dest	multiple destinations; dimension (1:n_batches)
[in]	n_batches	number of batches to create
[in]	pack	optional flag whether to pack
[in]	copy_data	optional flag whether to copy the data (deep copy)

Definition at line 150 of file wfs_elec.F90.

copy_to()

procedure wfs_elec_oct_m::wfs_elec_t::copy_to

private

copy the data of teh contained batch to another (existing) wfs_elec_t object

Parameters

[in]	this	source
[out]	dest	destination (currently only wfs_elec_t)
[in]	pack	optional flag whether to pack
[in]	copy_data	optional flag whether to copy the data (deep copy)
[in]	new_np	optional number of points to copy
[in]	special	allocate on GPU if needed

Definition at line 151 of file wfs_elec.F90.

check_compatibility_with()

procedure wfs_elec_oct_m::wfs_elec_t::check_compatibility_with

private

check whether the object is compatible with a target object

Compatibility here means that k-point and phase information agree, as well as the dimensions and optionally the data type

Definition at line 152 of file wfs_elec.F90.

end()

procedure wfs_elec_oct_m::wfs_elec_t::end

private

finalze the object and the contained batch

Parameters

[in,out]	this	object to finalize
[in]	copy	copy the data back to the external memory, used to initialize the batch

Definition at line 153 of file wfs_elec.F90.

Member Data Documentation

ik

integer, public wfs_elec_oct_m::wfs_elec_t::ik

index of the k-point for this set of wave functions

The kpoints themselves are stored in as kpoints_oct_m::kpoints_t in hamiltonian_elec_oct_m::hamiltonian_elec_t::kpoints

Definition at line 140 of file wfs_elec.F90.

has_phase

logical, public wfs_elec_oct_m::wfs_elec_t::has_phase

the stored wave functions include the phase

A more detailed description of the phases is given in hamiltonian_elec_base_oct_m::hamiltonian_elec_base_t

Definition at line 144 of file wfs_elec.F90.

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The documentation for this type was generated from the following file:

• states/wfs_elec.F90