nonlocal part of the pseudopotential More...

Detailed Description

nonlocal part of the pseudopotential

Definition at line 152 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	full_projection_size

integer, public	max_npoints

integer, public	total_points

integer, public	max_nprojs

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

type(accel_mem_t), pointer, public	buff_bra_phasepsi => null()

type(accel_mem_t), pointer, public	buff_bra_projection_temp => null()

type(overlap_matrix_t), public	ovlp_inv
	Exact inverse-overlap operator (cross-block Woodbury) for overlapping augmentation spheres. Only used on the S^{-1} instance; a no-op when no distinct-atom overlap is present. More...

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

logical, public	uspp_save_memory = .false.
	if .true., recompute the ultrasoft augmentation Y_LM every call instead of caching them (saves memory) More...

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

procedure	zstart => znonlocal_pseudopotential_start
	Start application of non-local potentials (stored in the Hamiltonian) to the wave functions. More...

procedure	dfinish => dnonlocal_pseudopotential_finish
	finish the application of non-local potentials. More...

procedure	zfinish => znonlocal_pseudopotential_finish
	finish the application of non-local potentials. More...

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	dforce_overlap_cross => dnonlocal_pseudopotential_force_overlap_cross
	Ultrasoft DFT+U force: the overlap-derivative (d_R S) term, as a cross density matrix. More...

procedure	zforce_overlap_cross => znonlocal_pseudopotential_force_overlap_cross
	Ultrasoft DFT+U force: the overlap-derivative (d_R S) term, as a cross density matrix. 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
	Accumulates to commpsib the result of x V_{nl} \| psib > More...

procedure	zr_vn_local => znonlocal_pseudopotential_r_vnlocal
	Accumulates to commpsib the result of x V_{nl} \| psib > More...

Private Attributes
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_sphere_weights
	per-point bra weights (vol_pp meshes) More...

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_invmap_mat

type(accel_mem_t)	buff_point_to_mat
	matrix of each projector point More...

type(accel_mem_t)	buff_proj_to_mat
	matrix of each projector More...

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 196 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.

Parameters

[in]	overlap_operator	build the overlap S (mix = q_ij)
[in]	inverse_overlap_operator	build the inverse overlap S^{-1} (mix = -T_ij)

Definition at line 198 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 200 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 202 of file nonlocal_pseudopotential.F90.

◆ dstart()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::dstart

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 204 of file nonlocal_pseudopotential.F90.

◆ zstart()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::zstart

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 206 of file nonlocal_pseudopotential.F90.

◆ dfinish()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::dfinish

private

finish the application of non-local potentials.

Definition at line 208 of file nonlocal_pseudopotential.F90.

◆ zfinish()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::zfinish

private

finish the application of non-local potentials.

Definition at line 210 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 212 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 214 of file nonlocal_pseudopotential.F90.

◆ dforce_overlap_cross()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::dforce_overlap_cross

private

Ultrasoft DFT+U force: the overlap-derivative (d_R S) term, as a cross density matrix.

Implements the contribution of the position dependence of the generalized overlap S to the +U force, F^B_a(J) = -2 sum_n f_n Re <psi~_n|(d_a S)|chi_n>, with chi_n the bare +U ket chi_n = sum_m |phi_m> sum_mp V_mmp <phi_mp|S|psi~_n> = P S psi~_n. With S = 1 + sum_ij q_ij |beta_i><beta_j| and d_{R_J} beta = -grad beta this is

F^B_a(J) = -2 sum_n f_n Re sum_ij q_ij [ <grad_a beta_i|psi~_n> <beta_j|chi_n>

<beta_i|psi~_n> <grad_a beta_j|chi_n> ] ,

the overlap charges q_ij = pmatqmix. See for instace Binci et al., PRB 108, 115157 (2023) for the formulas

Parameters

[in]	psib	psi~ (phase-set)
[in]	gpsib	grad psi~ (ndim batches)
[in]	chib	chi = P S psi~ (phase-set)
[in]	gchib	grad chi (ndim batches)

Definition at line 216 of file nonlocal_pseudopotential.F90.

◆ zforce_overlap_cross()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::zforce_overlap_cross

private

Ultrasoft DFT+U force: the overlap-derivative (d_R S) term, as a cross density matrix.

Implements the contribution of the position dependence of the generalized overlap S to the +U force, F^B_a(J) = -2 sum_n f_n Re <psi~_n|(d_a S)|chi_n>, with chi_n the bare +U ket chi_n = sum_m |phi_m> sum_mp V_mmp <phi_mp|S|psi~_n> = P S psi~_n. With S = 1 + sum_ij q_ij |beta_i><beta_j| and d_{R_J} beta = -grad beta this is

F^B_a(J) = -2 sum_n f_n Re sum_ij q_ij [ <grad_a beta_i|psi~_n> <beta_j|chi_n>

<beta_i|psi~_n> <grad_a beta_j|chi_n> ] ,

the overlap charges q_ij = pmatqmix. See for instace Binci et al., PRB 108, 115157 (2023) for the formulas

Parameters

[in]	psib	psi~ (phase-set)
[in]	gpsib	grad psi~ (ndim batches)
[in]	chib	chi = P S psi~ (phase-set)
[in]	gchib	grad chi (ndim batches)

Definition at line 218 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 220 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 222 of file nonlocal_pseudopotential.F90.

◆ dr_vn_local()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::dr_vn_local

private

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

Definition at line 224 of file nonlocal_pseudopotential.F90.

◆ zr_vn_local()

procedure nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::zr_vn_local

private

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

Definition at line 226 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 154 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 155 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 156 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 157 of file nonlocal_pseudopotential.F90.

◆ full_projection_size

integer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::full_projection_size

Definition at line 158 of file nonlocal_pseudopotential.F90.

◆ max_npoints

integer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::max_npoints

Definition at line 159 of file nonlocal_pseudopotential.F90.

◆ total_points

integer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::total_points

Definition at line 160 of file nonlocal_pseudopotential.F90.

◆ max_nprojs

integer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::max_nprojs

Definition at line 161 of file nonlocal_pseudopotential.F90.

◆ projector_mix

logical nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::projector_mix

private

Definition at line 162 of file nonlocal_pseudopotential.F90.

◆ projector_phases

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

Definition at line 163 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 164 of file nonlocal_pseudopotential.F90.

◆ nregions

integer nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::nregions

private

number of non-overlapping regions

Definition at line 165 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 166 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 167 of file nonlocal_pseudopotential.F90.

◆ buff_offsets

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_offsets

private

Definition at line 172 of file nonlocal_pseudopotential.F90.

◆ buff_matrices

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_matrices

private

Definition at line 173 of file nonlocal_pseudopotential.F90.

◆ buff_maps

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_maps

private

Definition at line 174 of file nonlocal_pseudopotential.F90.

◆ buff_sphere_weights

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_sphere_weights

private

per-point bra weights (vol_pp meshes)

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_invmap_mat

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_invmap_mat

private

Definition at line 180 of file nonlocal_pseudopotential.F90.

◆ buff_point_to_mat

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_point_to_mat

private

matrix of each projector point

Definition at line 181 of file nonlocal_pseudopotential.F90.

◆ buff_proj_to_mat

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_proj_to_mat

private

matrix of each projector

Definition at line 182 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 183 of file nonlocal_pseudopotential.F90.

◆ buff_bra_phasepsi

type(accel_mem_t), pointer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_bra_phasepsi => null()

Definition at line 184 of file nonlocal_pseudopotential.F90.

◆ buff_bra_projection_temp

type(accel_mem_t), pointer, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_bra_projection_temp => null()

Definition at line 185 of file nonlocal_pseudopotential.F90.

◆ buff_mix

type(accel_mem_t) nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::buff_mix

private

Definition at line 186 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 187 of file nonlocal_pseudopotential.F90.

◆ ovlp_inv

type(overlap_matrix_t), public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::ovlp_inv

Exact inverse-overlap operator (cross-block Woodbury) for overlapping augmentation spheres. Only used on the S^{-1} instance; a no-op when no distinct-atom overlap is present.

Definition at line 190 of file nonlocal_pseudopotential.F90.

◆ spin

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

Definition at line 191 of file nonlocal_pseudopotential.F90.

◆ uspp_save_memory

logical, public nonlocal_pseudopotential_oct_m::nonlocal_pseudopotential_t::uspp_save_memory = .false.

if .true., recompute the ultrasoft augmentation Y_LM every call instead of caching them (saves memory)

Definition at line 192 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()

◆ dforce_overlap_cross()

◆ zforce_overlap_cross()

◆ 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_sphere_weights

◆ buff_scals

◆ buff_position

◆ buff_pos

◆ buff_invmap

◆ buff_invmap_mat

◆ buff_point_to_mat

◆ buff_proj_to_mat

◆ buff_projector_phases

◆ buff_bra_phasepsi

◆ buff_bra_projection_temp

◆ buff_mix

◆ projector_self_overlap

◆ ovlp_inv

◆ spin

◆ uspp_save_memory