Data Types
type	projector_t
	The projector data type is intended to hold the local and non-local parts of the pseudopotentials. The definition of the action of a projector (which is done through the X(project) subroutine) depends on the type of the projector. More...

Functions/Subroutines
logical elemental function, public	projector_is_null (p)

logical elemental function, public	projector_is (p, type)

subroutine, public	projector_init (p, pseudo, namespace, dim, reltype)

subroutine, public	projector_init_phases (this, dim, std, bnd, kpoints, vec_pot, vec_pot_var)

subroutine, public	projector_build (p, ps, so_strength)

subroutine, public	projector_end (p)

subroutine, public	dproject_psi (mesh, bnd, pj, npj, dim, psi, ppsi, ik)
	dproject_psi calculates the action of a projector on the psi wavefunction. The result is summed up to ppsi More...

subroutine, public	dproject_psi_batch (mesh, bnd, pj, npj, dim, psib, ppsib)
	To optimize the application of the non-local operator in parallel, the projectors are applied in steps. More...

real(real64) function, public	dprojector_matrix_element (pj, bnd, dim, ik, psia, psib)
	dprojector_matrix_element calculates <psia\|projector\|psib> More...

subroutine, public	dproject_sphere (mesh, pj, dim, psi, ppsi)

subroutine, public	dprojector_commute_r (pj, mesh, bnd, dim, idir, ik, psi, cpsi)
	This function calculates \|cpsi> += [x, V_nl] \|psi> More...

subroutine, public	dprojector_commute_r_allatoms_alldir (pj, ions, mesh, dim, bnd, ik, psi, cpsi)
	This function calculates \|cpsi> += [x, V_nl] \|psi> More...

subroutine, public	zproject_psi (mesh, bnd, pj, npj, dim, psi, ppsi, ik)
	zproject_psi calculates the action of a projector on the psi wavefunction. The result is summed up to ppsi More...

subroutine, public	zproject_psi_batch (mesh, bnd, pj, npj, dim, psib, ppsib)
	To optimize the application of the non-local operator in parallel, the projectors are applied in steps. More...

complex(real64) function, public	zprojector_matrix_element (pj, bnd, dim, ik, psia, psib)
	zprojector_matrix_element calculates <psia\|projector\|psib> More...

subroutine, public	zproject_sphere (mesh, pj, dim, psi, ppsi)

subroutine, public	zprojector_commute_r (pj, mesh, bnd, dim, idir, ik, psi, cpsi)
	This function calculates \|cpsi> += [x, V_nl] \|psi> More...

subroutine, public	zprojector_commute_r_allatoms_alldir (pj, ions, mesh, dim, bnd, ik, psi, cpsi)
	This function calculates \|cpsi> += [x, V_nl] \|psi> More...

Variables
integer, parameter	max_nprojections = 4

integer, parameter	max_l = 5

Function/Subroutine Documentation

◆ projector_is_null()

logical elemental function, public projector_oct_m::projector_is_null ( type(projector_t), intent(in) p )

Definition at line 202 of file projector.F90.

◆ projector_is()

logical elemental function, public projector_oct_m::projector_is	(	type(projector_t), intent(in)	p,
		integer, intent(in)	type
	)

Definition at line 209 of file projector.F90.

◆ projector_init()

subroutine, public projector_oct_m::projector_init	(	type(projector_t), intent(inout)	p,
		type(pseudopotential_t), intent(in), target	pseudo,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	dim,
		integer, intent(in)	reltype
	)

Definition at line 216 of file projector.F90.

◆ projector_init_phases()

subroutine, public projector_oct_m::projector_init_phases	(	type(projector_t), intent(inout)	this,
		integer, intent(in)	dim,
		type(states_elec_dim_t), intent(in)	std,
		type(boundaries_t), intent(in)	bnd,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), dimension(:), intent(in), optional, allocatable	vec_pot,
		real(real64), dimension(:, :), intent(in), optional, allocatable	vec_pot_var
	)

Parameters

[in]	vec_pot	(dim)
[in]	vec_pot_var	(1:dim, 1:ns)

Definition at line 263 of file projector.F90.

◆ projector_build()

subroutine, public projector_oct_m::projector_build	(	type(projector_t), intent(inout)	p,
		class(pseudopotential_t), intent(in)	ps,
		real(real64), intent(in)	so_strength
	)

Definition at line 342 of file projector.F90.

◆ projector_end()

subroutine, public projector_oct_m::projector_end ( type(projector_t), intent(inout) p )

Definition at line 391 of file projector.F90.

◆ dproject_psi()

subroutine, public projector_oct_m::dproject_psi	(	class(mesh_t), intent(in)	mesh,
		type(boundaries_t), intent(in)	bnd,
		type(projector_t), dimension(:), intent(in)	pj,
		integer, intent(in)	npj,
		integer, intent(in)	dim,
		real(real64), dimension(:, :), intent(inout), contiguous	psi,
		real(real64), dimension(:, :), intent(inout), contiguous	ppsi,
		integer, intent(in)	ik
	)

dproject_psi calculates the action of a projector on the psi wavefunction. The result is summed up to ppsi

Parameters

[in,out]	psi	(1:meshnp, dim)
[in,out]	ppsi	(1:meshnp, dim)

Definition at line 511 of file projector.F90.

◆ dproject_psi_batch()

subroutine, public projector_oct_m::dproject_psi_batch	(	class(mesh_t), intent(in)	mesh,
		type(boundaries_t), intent(in)	bnd,
		type(projector_t), dimension(:), intent(in)	pj,
		integer, intent(in)	npj,
		integer, intent(in)	dim,
		type(wfs_elec_t), intent(in)	psib,
		type(wfs_elec_t), intent(inout)	ppsib
	)

To optimize the application of the non-local operator in parallel, the projectors are applied in steps.

First the <p|psi> is calculated for all projectors and the result is stored on an array (reduce_buffer). Then the array is reduced (as it is contiguous only one reduction is required). Finally |ppsi> += |p><p|psi> is calculated.

Parameters

[in] npj Number of atoms

Definition at line 546 of file projector.F90.

◆ dprojector_matrix_element()

real(real64) function, public projector_oct_m::dprojector_matrix_element	(	type(projector_t), intent(in), target	pj,
		type(boundaries_t), intent(in)	bnd,
		integer, intent(in)	dim,
		integer, intent(in)	ik,
		real(real64), dimension(:, :), intent(in)	psia,
		real(real64), dimension(:, :), intent(in)	psib
	)

dprojector_matrix_element calculates <psia|projector|psib>

Parameters

[in]	psia	psia(1:meshnp, dim)
[in]	psib	psib(1:meshnp, dim)

Definition at line 846 of file projector.F90.

◆ dproject_sphere()

subroutine, public projector_oct_m::dproject_sphere	(	class(mesh_t), intent(in)	mesh,
		type(projector_t), intent(in)	pj,
		integer, intent(in)	dim,
		real(real64), dimension(:, :), intent(in)	psi,
		real(real64), dimension(:, :), intent(out)	ppsi
	)

Definition at line 923 of file projector.F90.

◆ dprojector_commute_r()

subroutine, public projector_oct_m::dprojector_commute_r	(	type(projector_t), intent(in), target	pj,
		class(mesh_t), intent(in)	mesh,
		type(boundaries_t), intent(in)	bnd,
		integer, intent(in)	dim,
		integer, intent(in)	idir,
		integer, intent(in)	ik,
		real(real64), dimension(:, :), intent(in)	psi,
		real(real64), dimension(:,:), intent(inout)	cpsi
	)

This function calculates |cpsi> += [x, V_nl] |psi>

Definition at line 965 of file projector.F90.

◆ dprojector_commute_r_allatoms_alldir()

subroutine, public projector_oct_m::dprojector_commute_r_allatoms_alldir	(	type(projector_t), dimension(:), intent(in), target	pj,
		type(ions_t), intent(in)	ions,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	dim,
		type(boundaries_t), intent(in)	bnd,
		integer, intent(in)	ik,
		real(real64), dimension(:, :), intent(in)	psi,
		real(real64), dimension(:,:,:), intent(inout)	cpsi
	)

This function calculates |cpsi> += [x, V_nl] |psi>

Definition at line 1050 of file projector.F90.

◆ zproject_psi()

subroutine, public projector_oct_m::zproject_psi	(	class(mesh_t), intent(in)	mesh,
		type(boundaries_t), intent(in)	bnd,
		type(projector_t), dimension(:), intent(in)	pj,
		integer, intent(in)	npj,
		integer, intent(in)	dim,
		complex(real64), dimension(:, :), intent(inout), contiguous	psi,
		complex(real64), dimension(:, :), intent(inout), contiguous	ppsi,
		integer, intent(in)	ik
	)

zproject_psi calculates the action of a projector on the psi wavefunction. The result is summed up to ppsi

Parameters

[in,out]	psi	(1:meshnp, dim)
[in,out]	ppsi	(1:meshnp, dim)

Definition at line 1222 of file projector.F90.

◆ zproject_psi_batch()

subroutine, public projector_oct_m::zproject_psi_batch	(	class(mesh_t), intent(in)	mesh,
		type(boundaries_t), intent(in)	bnd,
		type(projector_t), dimension(:), intent(in)	pj,
		integer, intent(in)	npj,
		integer, intent(in)	dim,
		type(wfs_elec_t), intent(in)	psib,
		type(wfs_elec_t), intent(inout)	ppsib
	)

To optimize the application of the non-local operator in parallel, the projectors are applied in steps.

First the <p|psi> is calculated for all projectors and the result is stored on an array (reduce_buffer). Then the array is reduced (as it is contiguous only one reduction is required). Finally |ppsi> += |p><p|psi> is calculated.

Parameters

[in] npj Number of atoms

Definition at line 1257 of file projector.F90.

◆ zprojector_matrix_element()

complex(real64) function, public projector_oct_m::zprojector_matrix_element	(	type(projector_t), intent(in), target	pj,
		type(boundaries_t), intent(in)	bnd,
		integer, intent(in)	dim,
		integer, intent(in)	ik,
		complex(real64), dimension(:, :), intent(in)	psia,
		complex(real64), dimension(:, :), intent(in)	psib
	)

zprojector_matrix_element calculates <psia|projector|psib>

Parameters

[in]	psia	psia(1:meshnp, dim)
[in]	psib	psib(1:meshnp, dim)

Definition at line 1557 of file projector.F90.

◆ zproject_sphere()

subroutine, public projector_oct_m::zproject_sphere	(	class(mesh_t), intent(in)	mesh,
		type(projector_t), intent(in)	pj,
		integer, intent(in)	dim,
		complex(real64), dimension(:, :), intent(in)	psi,
		complex(real64), dimension(:, :), intent(out)	ppsi
	)

Definition at line 1634 of file projector.F90.

◆ zprojector_commute_r()

subroutine, public projector_oct_m::zprojector_commute_r	(	type(projector_t), intent(in), target	pj,
		class(mesh_t), intent(in)	mesh,
		type(boundaries_t), intent(in)	bnd,
		integer, intent(in)	dim,
		integer, intent(in)	idir,
		integer, intent(in)	ik,
		complex(real64), dimension(:, :), intent(in)	psi,
		complex(real64), dimension(:,:), intent(inout)	cpsi
	)

This function calculates |cpsi> += [x, V_nl] |psi>

Definition at line 1676 of file projector.F90.

◆ zprojector_commute_r_allatoms_alldir()

subroutine, public projector_oct_m::zprojector_commute_r_allatoms_alldir	(	type(projector_t), dimension(:), intent(in), target	pj,
		type(ions_t), intent(in)	ions,
		class(mesh_t), intent(in)	mesh,
		integer, intent(in)	dim,
		type(boundaries_t), intent(in)	bnd,
		integer, intent(in)	ik,
		complex(real64), dimension(:, :), intent(in)	psi,
		complex(real64), dimension(:,:,:), intent(inout)	cpsi
	)

This function calculates |cpsi> += [x, V_nl] |psi>

Definition at line 1761 of file projector.F90.

Variable Documentation

◆ max_nprojections

integer, parameter projector_oct_m::max_nprojections = 4

private

Definition at line 165 of file projector.F90.

◆ max_l

integer, parameter projector_oct_m::max_l = 5

private

Definition at line 166 of file projector.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ projector_is_null()

◆ projector_is()

◆ projector_init()

◆ projector_init_phases()

◆ projector_build()

◆ projector_end()

◆ dproject_psi()

◆ dproject_psi_batch()

◆ dprojector_matrix_element()

◆ dproject_sphere()

◆ dprojector_commute_r()

◆ dprojector_commute_r_allatoms_alldir()

◆ zproject_psi()

◆ zproject_psi_batch()

◆ zprojector_matrix_element()

◆ zproject_sphere()

◆ zprojector_commute_r()

◆ zprojector_commute_r_allatoms_alldir()

Variable Documentation

◆ max_nprojections

◆ max_l