phase_oct_m Module Reference

Data Types
type	phase_t
	A container for the phase. More...

Functions/Subroutines
subroutine	phase_init_phases (phase, gr, kpt, kpoints, d, space)
	Initiliaze the phase arrays and copy to GPU the data. More...
subroutine	phase_update_phases (phase, mesh, kpt, kpoints, d, space, uniform_vector_potential)
	Update the phases. More...
subroutine	phase_end (phase)
	Releases the memory of the phase object. More...
subroutine	phase_set_phase_corr (phase, mesh, psib, async)
	set the phase correction (if necessary) More...
subroutine	phase_unset_phase_corr (phase, mesh, psib, async)
	unset the phase correction (if necessary) More...
subroutine	phase_apply_batch (this, mesh, np, conjugate, psib, src, async)
	apply (remove) the phase to the wave functions before (after) applying the Hamiltonian More...
subroutine	phase_apply_mf (this, psi, np, dim, ik, conjugate)
	apply (or remove) the phase to a wave function psi More...
subroutine	phase_phase_spiral (this, der, psib)
	apply spiral phase More...
logical pure function	phase_is_allocated (this)
subroutine	phase_copy_and_set_phase (phase, gr, kpt, psib, psib_with_phase)
	Copy a batch to another batch and apply the Bloch phase to it. More...

Function/Subroutine Documentation

phase_init_phases()

subroutine phase_oct_m::phase_init_phases ( class(phase_t), intent(inout)  phase, class(mesh_t), intent(in)  gr, type(distributed_t), intent(in)  kpt, type(kpoints_t), intent(in)  kpoints, type(states_elec_dim_t), intent(in)  d, type(space_t), intent(in)  space  )

private

Initiliaze the phase arrays and copy to GPU the data.

Definition at line 222 of file phase.F90.

phase_update_phases()

subroutine phase_oct_m::phase_update_phases ( class(phase_t), intent(inout)  phase, class(mesh_t), intent(in)  mesh, type(distributed_t), intent(in)  kpt, type(kpoints_t), intent(in)  kpoints, type(states_elec_dim_t), intent(in)  d, type(space_t), intent(in)  space, real(real64), dimension(:), intent(in), allocatable  uniform_vector_potential  )

private

Update the phases.

Definition at line 333 of file phase.F90.

phase_end()

subroutine phase_oct_m::phase_end ( class(phase_t), intent(inout)  phase )

private

Releases the memory of the phase object.

Definition at line 467 of file phase.F90.

phase_set_phase_corr()

subroutine phase_oct_m::phase_set_phase_corr ( class(phase_t), intent(in)  phase, class(mesh_t), intent(in)  mesh, type(wfs_elec_t), intent(inout)  psib, logical, intent(in), optional  async  )

private

set the phase correction (if necessary)

Definition at line 491 of file phase.F90.

phase_unset_phase_corr()

subroutine phase_oct_m::phase_unset_phase_corr ( class(phase_t), intent(in)  phase, class(mesh_t), intent(in)  mesh, type(wfs_elec_t), intent(inout)  psib, logical, intent(in), optional  async  )

private

unset the phase correction (if necessary)

Definition at line 517 of file phase.F90.

phase_apply_batch()

subroutine phase_oct_m::phase_apply_batch ( class(phase_t), intent(in)  this, class(mesh_t), intent(in)  mesh, integer, intent(in)  np, logical, intent(in)  conjugate, type(wfs_elec_t), intent(inout), target  psib, type(wfs_elec_t), intent(in), optional, target  src, logical, intent(in), optional  async  )

private

apply (remove) the phase to the wave functions before (after) applying the Hamiltonian

Definition at line 542 of file phase.F90.

phase_apply_mf()

subroutine phase_oct_m::phase_apply_mf ( class(phase_t), intent(in)  this, complex(real64), dimension(:, :), intent(inout)  psi, integer, intent(in)  np, integer, intent(in)  dim, integer, intent(in)  ik, logical, intent(in)  conjugate  )

private

apply (or remove) the phase to a wave function psi

States are usually stored without the phase. Due to the phase convention (exp(-i phase())), the phase is applied by multiplying with the complex conjugate of the phase() function, and removed by multiplying with phase().

Parameters

[in,out]	psi	the complex wave function
[in]	np	number of points
[in]	conjugate	if .false.: apply the phase, if .true.: remove the phase

Definition at line 710 of file phase.F90.

phase_phase_spiral()

subroutine phase_oct_m::phase_phase_spiral ( class(phase_t), intent(in)  this, type(derivatives_t), intent(in)  der, class(wfs_elec_t), intent(inout)  psib  )

private

apply spiral phase

Definition at line 756 of file phase.F90.

phase_is_allocated()

logical pure function phase_oct_m::phase_is_allocated ( class(phase_t), intent(in)  this )

private

Definition at line 864 of file phase.F90.

phase_copy_and_set_phase()

subroutine phase_oct_m::phase_copy_and_set_phase ( class(phase_t), intent(in)  phase, type(grid_t), intent(in)  gr, type(distributed_t), intent(in)  kpt, type(wfs_elec_t), intent(in)  psib, type(wfs_elec_t), intent(out)  psib_with_phase  )

private

Copy a batch to another batch and apply the Bloch phase to it.

On exist, psib_with_phase is packed If no phase is defined, a packed copy of psib is returned

TODO: This should should probably belong to wfs_elec_t, but cannot due to circular dependencies

Parameters

[in]	kpt	k-point distribution
[in]	psib	Batched wave functions
[out]	psib_with_phase	Batched wave functions with phase applied

Definition at line 877 of file phase.F90.