nonlocal_pseudopotential_oct_m Module Reference

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	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...
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 231 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 248 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 288 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 835 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 917 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 1214 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 1534 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 1827 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 2231 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 2701 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 3055 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 3466 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 3819 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 4290 of file nonlocal_pseudopotential.F90.