nonlocal part of the pseudopotential More...

Detailed Description

nonlocal part of the pseudopotential

Definition at line 153 of file nonlocal_pseudopotential.F90.

Public Attributes
type(projector_matrix_t), dimension(:), allocatable, public	projector_matrices
	projectors More...

integer, public	nprojector_matrices
	number of projector matrices More...

logical, public	apply_projector_matrices
	flag whether to apply projection matrices More...

logical, public	has_non_local_potential
	flag whether non-local potential exists More...

integer, public	max_npoints

integer, public	total_points

complex(real64), dimension(:, :, :, :), allocatable, public	projector_phases

integer, dimension(:), allocatable, public	projector_to_atom

integer, public	nphase
	number of phases: More...

type(accel_mem_t), public	buff_projector_phases

real(real64), dimension(:,:,:), pointer, public	spin => null()

Private Member Functions
procedure	init => nonlocal_pseudopotential_init
	initialize the nonlocal_pseudopotential_t object More...

procedure	build => nonlocal_pseudopotential_build_proj
	build the projectors for the application of pseudo-potentials More...

procedure	end => nonlocal_pseudopotential_destroy_proj
	Destroy the data of nonlocal_pseudopotential_t. More...

procedure	has_self_overlap => nonlocal_pseudopotential_self_overlap
	Returns .true. if the Hamiltonian contains projectors, which overlap with themself. More...

procedure	dstart => dnonlocal_pseudopotential_start

procedure	zstart => znonlocal_pseudopotential_start

procedure	dfinish => dnonlocal_pseudopotential_finish

procedure	zfinish => znonlocal_pseudopotential_finish

procedure	dforce => dnonlocal_pseudopotential_force
	calculate contribution to forces, from non-local potentials More...

procedure	zforce => znonlocal_pseudopotential_force
	calculate contribution to forces, from non-local potentials More...

procedure	dposition_commutator => dnonlocal_pseudopotential_position_commutator
	apply the commutator between the non-local potential and the position to the wave functions. More...

procedure	zposition_commutator => znonlocal_pseudopotential_position_commutator
	apply the commutator between the non-local potential and the position to the wave functions. More...

procedure	dr_vn_local => dnonlocal_pseudopotential_r_vnlocal

procedure	zr_vn_local => znonlocal_pseudopotential_r_vnlocal

Private Attributes
integer	full_projection_size

integer	max_nprojs

logical	projector_mix

integer	nregions
	number of non-overlapping regions More...

integer, dimension(:), allocatable	regions
	list of atomd in each region. More...

type(accel_mem_t)	buff_offsets

type(accel_mem_t)	buff_matrices

type(accel_mem_t)	buff_maps

type(accel_mem_t)	buff_scals

type(accel_mem_t)	buff_position

type(accel_mem_t)	buff_pos

type(accel_mem_t)	buff_invmap

type(accel_mem_t)	buff_mix

logical	projector_self_overlap
	if .true. some projectors overlap with themselves More...

Member Function/Subroutine Documentation

◆ init()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::init

private

initialize the nonlocal_pseudopotential_t object

Definition at line 186 of file nonlocal_pseudopotential.F90.

◆ build()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::build

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 188 of file nonlocal_pseudopotential.F90.

◆ end()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::end

private

Destroy the data of nonlocal_pseudopotential_t.

Definition at line 190 of file nonlocal_pseudopotential.F90.

◆ has_self_overlap()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::has_self_overlap

private

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

Definition at line 192 of file nonlocal_pseudopotential.F90.

◆ dstart()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::dstart

private

Definition at line 194 of file nonlocal_pseudopotential.F90.

◆ zstart()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::zstart

private

Definition at line 196 of file nonlocal_pseudopotential.F90.

◆ dfinish()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::dfinish

private

Definition at line 198 of file nonlocal_pseudopotential.F90.

◆ zfinish()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::zfinish

private

Definition at line 200 of file nonlocal_pseudopotential.F90.

◆ dforce()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::dforce

private

calculate contribution to forces, from non-local potentials

TODO: add more details

Definition at line 202 of file nonlocal_pseudopotential.F90.

◆ zforce()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::zforce

private

calculate contribution to forces, from non-local potentials

TODO: add more details

Definition at line 204 of file nonlocal_pseudopotential.F90.

◆ dposition_commutator()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::dposition_commutator

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 206 of file nonlocal_pseudopotential.F90.

◆ zposition_commutator()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::zposition_commutator

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 208 of file nonlocal_pseudopotential.F90.

◆ dr_vn_local()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::dr_vn_local

private

Definition at line 210 of file nonlocal_pseudopotential.F90.

◆ zr_vn_local()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::zr_vn_local

private

Definition at line 212 of file nonlocal_pseudopotential.F90.

Member Data Documentation

◆ projector_matrices

type(projector_matrix_t), dimension(:), allocatable, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::projector_matrices

projectors

Definition at line 155 of file nonlocal_pseudopotential.F90.

◆ nprojector_matrices

integer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::nprojector_matrices

number of projector matrices

Definition at line 156 of file nonlocal_pseudopotential.F90.

◆ apply_projector_matrices

logical, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::apply_projector_matrices

flag whether to apply projection matrices

Definition at line 157 of file nonlocal_pseudopotential.F90.

◆ has_non_local_potential

logical, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::has_non_local_potential

flag whether non-local potential exists

Definition at line 158 of file nonlocal_pseudopotential.F90.

◆ full_projection_size

integer nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::full_projection_size

private

Definition at line 159 of file nonlocal_pseudopotential.F90.

◆ max_npoints

integer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::max_npoints

Definition at line 160 of file nonlocal_pseudopotential.F90.

◆ total_points

integer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::total_points

Definition at line 161 of file nonlocal_pseudopotential.F90.

◆ max_nprojs

integer nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::max_nprojs

private

Definition at line 162 of file nonlocal_pseudopotential.F90.

◆ projector_mix

logical nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::projector_mix

private

Definition at line 163 of file nonlocal_pseudopotential.F90.

◆ projector_phases

complex(real64), dimension(:, :, :, :), allocatable, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::projector_phases

Definition at line 164 of file nonlocal_pseudopotential.F90.

◆ projector_to_atom

integer, dimension(:), allocatable, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::projector_to_atom

Definition at line 165 of file nonlocal_pseudopotential.F90.

◆ nregions

integer nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::nregions

private

number of non-overlapping regions

Definition at line 166 of file nonlocal_pseudopotential.F90.

◆ regions

integer, dimension(:), allocatable nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::regions

private

list of atomd in each region.

Definition at line 167 of file nonlocal_pseudopotential.F90.

◆ nphase

integer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::nphase

number of phases:

0 for finite systems without magnetic fields
1 for periodic systems or magnetic fields
3 for spiral boundary conditions

Definition at line 168 of file nonlocal_pseudopotential.F90.

◆ buff_offsets

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_offsets

private

Definition at line 173 of file nonlocal_pseudopotential.F90.

◆ buff_matrices

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_matrices

private

Definition at line 174 of file nonlocal_pseudopotential.F90.

◆ buff_maps

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_maps

private

Definition at line 175 of file nonlocal_pseudopotential.F90.

◆ buff_scals

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_scals

private

Definition at line 176 of file nonlocal_pseudopotential.F90.

◆ buff_position

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_position

private

Definition at line 177 of file nonlocal_pseudopotential.F90.

◆ buff_pos

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_pos

private

Definition at line 178 of file nonlocal_pseudopotential.F90.

◆ buff_invmap

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_invmap

private

Definition at line 179 of file nonlocal_pseudopotential.F90.

◆ buff_projector_phases

type(accel_mem_t), public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_projector_phases

Definition at line 180 of file nonlocal_pseudopotential.F90.

◆ buff_mix

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_mix

private

Definition at line 181 of file nonlocal_pseudopotential.F90.

◆ projector_self_overlap

logical nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::projector_self_overlap

private

if .true. some projectors overlap with themselves

Definition at line 182 of file nonlocal_pseudopotential.F90.

◆ spin

real(real64), dimension(:,:,:), pointer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::spin => null()

Definition at line 183 of file nonlocal_pseudopotential.F90.

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

hamiltonian/nonlocal_pseudopotential.F90

Detailed Description

Public Attributes

Private Member Functions

Private Attributes

Member Function/Subroutine Documentation

◆ init()

◆ build()

◆ end()

◆ has_self_overlap()

◆ dstart()

◆ zstart()

◆ dfinish()

◆ zfinish()

◆ dforce()

◆ zforce()

◆ dposition_commutator()

◆ zposition_commutator()

◆ dr_vn_local()

◆ zr_vn_local()

Member Data Documentation

◆ projector_matrices

◆ nprojector_matrices

◆ apply_projector_matrices

◆ has_non_local_potential

◆ full_projection_size

◆ max_npoints

◆ total_points

◆ max_nprojs

◆ projector_mix

◆ projector_phases

◆ projector_to_atom

◆ nregions

◆ regions

◆ nphase

◆ buff_offsets

◆ buff_matrices

◆ buff_maps

◆ buff_scals

◆ buff_position

◆ buff_pos

◆ buff_invmap

◆ buff_projector_phases

◆ buff_mix

◆ projector_self_overlap

◆ spin