Data Types
type	nonlocal_pseudopotential_t
	nonlocal part of the pseudopotential More...

type	projection_t
	Class for projections of wave functions. More...

Functions/Subroutines
subroutine	nonlocal_pseudopotential_init (this)
	initialize the nonlocal_pseudopotential_t object More...

subroutine, public	nonlocal_pseudopotential_rebind_projectors (this, epot)
	Rebind projector matrix pointers (`map`, `position`) to a target epot. More...

subroutine	nonlocal_pseudopotential_destroy_proj (this)
	Destroy the data of nonlocal_pseudopotential_t. More...

subroutine	nonlocal_pseudopotential_build_proj (this, space, mesh, epot)
	build the projectors for the application of pseudo-potentials More...

subroutine, public	nonlocal_pseudopotential_accel_rebuild (this, space, mesh)
	Rebuild accelerator buffers after an intrinsic copy. More...

subroutine	nonlocal_pseudopotential_detach_accel_buffers (this)
	Clear copied accelerator handles so they do not alias source buffers. More...

subroutine	nonlocal_pseudopotential_build_accel_buffers (this, space, mesh)
	Build accelerator buffers for projectors from host-side projector matrices. More...

subroutine	nonlocal_pseudopotential_build_projector_phase_accel_buffer (this)
	Rebuild projector phase accelerator buffer from host-side projector phases. More...

logical pure function	nonlocal_pseudopotential_self_overlap (this)
	Returns .true. if the Hamiltonian contains projectors, which overlap with themself. More...

subroutine	dnonlocal_pseudopotential_start (this, mesh, std, spiral_bnd, psib, projection, async)
	Start application of non-local potentials (stored in the Hamiltonian) to the wave functions. More...

subroutine	dnonlocal_pseudopotential_finish (this, mesh, spiral_bnd, std, projection, vpsib)
	finish the application of non-local potentials. More...

subroutine	dnonlocal_pseudopotential_force (this, mesh, st, spiral_bnd, iqn, ndim, psi1b, psi2b, force)
	calculate contribution to forces, from non-local potentials More...

subroutine	dnonlocal_pseudopotential_position_commutator (this, mesh, std, spiral_bnd, psib, commpsib, async)
	apply the commutator between the non-local potential and the position to the wave functions. More...

subroutine	dnonlocal_pseudopotential_r_vnlocal (this, mesh, std, spiral_bnd, psib, commpsib)
	Accumulates to commpsib the result of x V_{nl} \| psib > More...

subroutine	znonlocal_pseudopotential_start (this, mesh, std, spiral_bnd, psib, projection, async)
	Start application of non-local potentials (stored in the Hamiltonian) to the wave functions. More...

subroutine	znonlocal_pseudopotential_finish (this, mesh, spiral_bnd, std, projection, vpsib)
	finish the application of non-local potentials. More...

subroutine	znonlocal_pseudopotential_force (this, mesh, st, spiral_bnd, iqn, ndim, psi1b, psi2b, force)
	calculate contribution to forces, from non-local potentials More...

subroutine	znonlocal_pseudopotential_position_commutator (this, mesh, std, spiral_bnd, psib, commpsib, async)
	apply the commutator between the non-local potential and the position to the wave functions. More...

subroutine	znonlocal_pseudopotential_r_vnlocal (this, mesh, std, spiral_bnd, psib, commpsib)
	Accumulates to commpsib the result of x V_{nl} \| psib > More...

Function/Subroutine Documentation

◆ nonlocal_pseudopotential_init()

subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_init ( class(nonlocal_pseudopotential_t), intent(inout) this )

private

initialize the nonlocal_pseudopotential_t object

Definition at line 239 of file nonlocal_pseudopotential.F90.

◆ nonlocal_pseudopotential_rebind_projectors()

subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_rebind_projectors	(	class(nonlocal_pseudopotential_t), intent(inout), target	this,
		type(epot_t), intent(in), target	epot
	)

Rebind projector matrix pointers (map, position) to a target epot.

After intrinsic assignment, these pointer components still point to the source epot spheres and must be rebound to the snapshot epot.

Definition at line 258 of file nonlocal_pseudopotential.F90.

◆ nonlocal_pseudopotential_destroy_proj()

subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_destroy_proj ( class(nonlocal_pseudopotential_t), intent(inout) this )

private

Destroy the data of nonlocal_pseudopotential_t.

Definition at line 295 of file nonlocal_pseudopotential.F90.

◆ nonlocal_pseudopotential_build_proj()

subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_build_proj	(	class(nonlocal_pseudopotential_t), intent(inout), target	this,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(epot_t), intent(in), target	epot
	)

private

build the projectors for the application of pseudo-potentials

This routine also determines the regions for the projectors and whether any projector overlaps with itself in a periodic system.

Definition at line 335 of file nonlocal_pseudopotential.F90.

◆ nonlocal_pseudopotential_accel_rebuild()

subroutine, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_accel_rebuild	(	class(nonlocal_pseudopotential_t), intent(inout), target	this,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh
	)

Rebuild accelerator buffers after an intrinsic copy.

Definition at line 712 of file nonlocal_pseudopotential.F90.

◆ nonlocal_pseudopotential_detach_accel_buffers()

subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_detach_accel_buffers ( class(nonlocal_pseudopotential_t), intent(inout) this )

private

Clear copied accelerator handles so they do not alias source buffers.

Definition at line 739 of file nonlocal_pseudopotential.F90.

◆ nonlocal_pseudopotential_build_accel_buffers()

subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_build_accel_buffers	(	class(nonlocal_pseudopotential_t), intent(inout), target	this,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh
	)

private

Build accelerator buffers for projectors from host-side projector matrices.

Definition at line 759 of file nonlocal_pseudopotential.F90.

◆ nonlocal_pseudopotential_build_projector_phase_accel_buffer()

subroutine nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_build_projector_phase_accel_buffer ( class(nonlocal_pseudopotential_t), intent(inout) this )

private

Rebuild projector phase accelerator buffer from host-side projector phases.

Definition at line 908 of file nonlocal_pseudopotential.F90.

◆ nonlocal_pseudopotential_self_overlap()

logical pure function nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_self_overlap ( class(nonlocal_pseudopotential_t), intent(in) this )

private

Returns .true. if the Hamiltonian contains projectors, which overlap with themself.

Definition at line 947 of file nonlocal_pseudopotential.F90.

◆ dnonlocal_pseudopotential_start()

subroutine nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_start	(	class(nonlocal_pseudopotential_t), intent(in), target	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		logical, intent(in)	spiral_bnd,
		type(wfs_elec_t), intent(in)	psib,
		type(projection_t), intent(out)	projection,
		logical, intent(in), optional	async
	)

private

Start application of non-local potentials (stored in the Hamiltonian) to the wave functions.

This routine is split into the *_start and *_finish parts, in order to allow for other operations during device transfer or communications.

TODO: add more details.

Parameters

[in]	mesh	the mesh
[in]	std	dimensions of the states
[in]	spiral_bnd	flag for spiral boundary conditions
[in]	psib	original wave functions
[out]	projection	TODO: add description

Definition at line 1029 of file nonlocal_pseudopotential.F90.

◆ dnonlocal_pseudopotential_finish()

subroutine nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_finish	(	class(nonlocal_pseudopotential_t), intent(in), target	this,
		class(mesh_t), intent(in)	mesh,
		logical, intent(in)	spiral_bnd,
		type(states_elec_dim_t), intent(in)	std,
		type(projection_t), intent(inout), target	projection,
		class(wfs_elec_t), intent(inout)	vpsib
	)

private

finish the application of non-local potentials.

Definition at line 1440 of file nonlocal_pseudopotential.F90.

◆ dnonlocal_pseudopotential_force()

subroutine nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_force	(	class(nonlocal_pseudopotential_t), intent(in), target	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		logical, intent(in)	spiral_bnd,
		integer, intent(in)	iqn,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psi1b,
		type(wfs_elec_t), dimension(:), intent(in)	psi2b,
		real(real64), dimension(:, :), intent(inout)	force
	)

private

calculate contribution to forces, from non-local potentials

TODO: add more details

spiral BC ik should be the same for psi2b

Definition at line 1779 of file nonlocal_pseudopotential.F90.

◆ dnonlocal_pseudopotential_position_commutator()

subroutine nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_position_commutator	(	class(nonlocal_pseudopotential_t), intent(in), target	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		logical, intent(in)	spiral_bnd,
		type(wfs_elec_t), intent(in)	psib,
		class(wfs_elec_t), dimension(:), intent(inout), target	commpsib,
		logical, intent(in), optional	async
	)

private

apply the commutator between the non-local potential and the position to the wave functions.

TODO: add more details

Parameters

[in]	mesh	the mesh
[in]	std	the electronic states
[in]	spiral_bnd	flag for spiral boundary conditions
[in]	psib	original wave functions psi
[in,out]	commpsib	resulting [v_nl, r]*psi

Definition at line 2070 of file nonlocal_pseudopotential.F90.

◆ dnonlocal_pseudopotential_r_vnlocal()

subroutine nonlocal_pseudopotential_oct_m::dnonlocal_pseudopotential_r_vnlocal	(	class(nonlocal_pseudopotential_t), intent(in), target	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		logical, intent(in)	spiral_bnd,
		type(wfs_elec_t), intent(in)	psib,
		class(wfs_elec_t), dimension(1:3), intent(inout), target	commpsib
	)

private

Accumulates to commpsib the result of x V_{nl} | psib >

Definition at line 2472 of file nonlocal_pseudopotential.F90.

◆ znonlocal_pseudopotential_start()

subroutine nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_start	(	class(nonlocal_pseudopotential_t), intent(in), target	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		logical, intent(in)	spiral_bnd,
		type(wfs_elec_t), intent(in)	psib,
		type(projection_t), intent(out)	projection,
		logical, intent(in), optional	async
	)

private

Start application of non-local potentials (stored in the Hamiltonian) to the wave functions.

This routine is split into the *_start and *_finish parts, in order to allow for other operations during device transfer or communications.

TODO: add more details.

Parameters

[in]	mesh	the mesh
[in]	std	dimensions of the states
[in]	spiral_bnd	flag for spiral boundary conditions
[in]	psib	original wave functions
[out]	projection	TODO: add description

Definition at line 2940 of file nonlocal_pseudopotential.F90.

◆ znonlocal_pseudopotential_finish()

subroutine nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_finish	(	class(nonlocal_pseudopotential_t), intent(in), target	this,
		class(mesh_t), intent(in)	mesh,
		logical, intent(in)	spiral_bnd,
		type(states_elec_dim_t), intent(in)	std,
		type(projection_t), intent(inout), target	projection,
		class(wfs_elec_t), intent(inout)	vpsib
	)

private

finish the application of non-local potentials.

Definition at line 3433 of file nonlocal_pseudopotential.F90.

◆ znonlocal_pseudopotential_force()

subroutine nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_force	(	class(nonlocal_pseudopotential_t), intent(in), target	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		logical, intent(in)	spiral_bnd,
		integer, intent(in)	iqn,
		integer, intent(in)	ndim,
		type(wfs_elec_t), intent(in)	psi1b,
		type(wfs_elec_t), dimension(:), intent(in)	psi2b,
		real(real64), dimension(:, :), intent(inout)	force
	)

private

calculate contribution to forces, from non-local potentials

TODO: add more details

spiral BC ik should be the same for psi2b

Definition at line 3863 of file nonlocal_pseudopotential.F90.

◆ znonlocal_pseudopotential_position_commutator()

subroutine nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_position_commutator	(	class(nonlocal_pseudopotential_t), intent(in), target	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		logical, intent(in)	spiral_bnd,
		type(wfs_elec_t), intent(in)	psib,
		class(wfs_elec_t), dimension(:), intent(inout), target	commpsib,
		logical, intent(in), optional	async
	)

private

apply the commutator between the non-local potential and the position to the wave functions.

TODO: add more details

Parameters

[in]	mesh	the mesh
[in]	std	the electronic states
[in]	spiral_bnd	flag for spiral boundary conditions
[in]	psib	original wave functions psi
[in,out]	commpsib	resulting [v_nl, r]*psi

Definition at line 4214 of file nonlocal_pseudopotential.F90.

◆ znonlocal_pseudopotential_r_vnlocal()

subroutine nonlocal_pseudopotential_oct_m::znonlocal_pseudopotential_r_vnlocal	(	class(nonlocal_pseudopotential_t), intent(in), target	this,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_dim_t), intent(in)	std,
		logical, intent(in)	spiral_bnd,
		type(wfs_elec_t), intent(in)	psib,
		class(wfs_elec_t), dimension(1:3), intent(inout), target	commpsib
	)

private

Accumulates to commpsib the result of x V_{nl} | psib >

Definition at line 4683 of file nonlocal_pseudopotential.F90.

Data Types

Functions/Subroutines

Function/Subroutine Documentation

◆ nonlocal_pseudopotential_init()

◆ nonlocal_pseudopotential_rebind_projectors()

◆ nonlocal_pseudopotential_destroy_proj()

◆ nonlocal_pseudopotential_build_proj()

◆ nonlocal_pseudopotential_accel_rebuild()

◆ nonlocal_pseudopotential_detach_accel_buffers()

◆ nonlocal_pseudopotential_build_accel_buffers()

◆ nonlocal_pseudopotential_build_projector_phase_accel_buffer()

◆ nonlocal_pseudopotential_self_overlap()

◆ dnonlocal_pseudopotential_start()

◆ dnonlocal_pseudopotential_finish()

◆ dnonlocal_pseudopotential_force()

◆ dnonlocal_pseudopotential_position_commutator()

◆ dnonlocal_pseudopotential_r_vnlocal()

◆ znonlocal_pseudopotential_start()

◆ znonlocal_pseudopotential_finish()

◆ znonlocal_pseudopotential_force()

◆ znonlocal_pseudopotential_position_commutator()

◆ znonlocal_pseudopotential_r_vnlocal()