Detailed Description

Definition at line 166 of file ks_potential.F90.

Public Attributes
real(real64), dimension(:), allocatable, public	vhartree
	Hartree potential. More...

real(real64), dimension(:,:), allocatable, public	vxc
	XC potential. More...

real(real64), dimension(:,:), allocatable, public	vhxc
	XC potential + Hartree potential + Berry potential. More...

Private Member Functions
procedure	init => ks_potential_init

procedure	end => ks_potential_end

procedure	set_vtau => ks_potential_set_vtau

procedure	add_vhxc => ks_potential_add_vhxc

procedure	dmult_vhxc => dks_potential_mult_vhxc

procedure	zmult_vhxc => zks_potential_mult_vhxc

procedure	load => ks_potential_load_vhxc

procedure	dump => ks_potential_dump_vhxc

procedure	init_interpolation => ks_potential_init_interpolation

procedure	run_zero_iter => ks_potential_run_zero_iter

procedure	interpolation_new => ks_potential_interpolation_new

procedure	get_interpolated_potentials => ks_potential_get_interpolated_potentials

procedure	set_interpolated_potentials => ks_potential_set_interpolated_potentials

procedure	interpolate_potentials => ks_potential_interpolate_potentials

procedure	dapply_vtau_psi => dks_potential_apply_vtau_psi

procedure	zapply_vtau_psi => zks_potential_apply_vtau_psi

procedure	dcurrent_mass_renormalization => dks_potential_current_mass_renormalization

procedure	zcurrent_mass_renormalization => zks_potential_current_mass_renormalization

procedure	output_potentials => ks_potential_output_potentials

procedure	store_potentials => ks_potential_store_copy

procedure	restore_potentials => ks_potential_restore_copy

procedure	check_convergence => ks_potential_check_convergence

procedure	perform_interpolation => ks_potential_perform_interpolation

procedure	mix_potentials => ks_potential_mix_potentials

Private Attributes
integer	np

integer	nspin

integer	theory_level = INDEPENDENT_PARTICLES

logical	needs_vtau = .false.

real(real64), dimension(:,:), allocatable	vtau
	Derivative of e_XC w.r.t. tau. More...

type(accel_mem_t)	vtau_accel
	GPU buffer for vtau. Needed for mGGAs. More...

Member Function/Subroutine Documentation

◆ init()

procedure ks_potential_oct_m::ks_potential_t::init

private

Definition at line 182 of file ks_potential.F90.

◆ end()

procedure ks_potential_oct_m::ks_potential_t::end

private

Definition at line 183 of file ks_potential.F90.

◆ set_vtau()

procedure ks_potential_oct_m::ks_potential_t::set_vtau

private

Definition at line 184 of file ks_potential.F90.

◆ add_vhxc()

procedure ks_potential_oct_m::ks_potential_t::add_vhxc

private

Definition at line 185 of file ks_potential.F90.

◆ dmult_vhxc()

procedure ks_potential_oct_m::ks_potential_t::dmult_vhxc

private

Definition at line 186 of file ks_potential.F90.

◆ zmult_vhxc()

procedure ks_potential_oct_m::ks_potential_t::zmult_vhxc

private

Definition at line 187 of file ks_potential.F90.

◆ load()

procedure ks_potential_oct_m::ks_potential_t::load

private

Definition at line 188 of file ks_potential.F90.

◆ dump()

procedure ks_potential_oct_m::ks_potential_t::dump

private

Definition at line 189 of file ks_potential.F90.

◆ init_interpolation()

procedure ks_potential_oct_m::ks_potential_t::init_interpolation

private

Definition at line 190 of file ks_potential.F90.

◆ run_zero_iter()

procedure ks_potential_oct_m::ks_potential_t::run_zero_iter

private

Definition at line 191 of file ks_potential.F90.

◆ interpolation_new()

procedure ks_potential_oct_m::ks_potential_t::interpolation_new

private

Definition at line 192 of file ks_potential.F90.

◆ get_interpolated_potentials()

procedure ks_potential_oct_m::ks_potential_t::get_interpolated_potentials

private

Definition at line 193 of file ks_potential.F90.

◆ set_interpolated_potentials()

procedure ks_potential_oct_m::ks_potential_t::set_interpolated_potentials

private

Definition at line 194 of file ks_potential.F90.

◆ interpolate_potentials()

procedure ks_potential_oct_m::ks_potential_t::interpolate_potentials

private

Definition at line 195 of file ks_potential.F90.

◆ dapply_vtau_psi()

procedure ks_potential_oct_m::ks_potential_t::dapply_vtau_psi

private

Definition at line 196 of file ks_potential.F90.

◆ zapply_vtau_psi()

procedure ks_potential_oct_m::ks_potential_t::zapply_vtau_psi

private

Definition at line 197 of file ks_potential.F90.

◆ dcurrent_mass_renormalization()

procedure ks_potential_oct_m::ks_potential_t::dcurrent_mass_renormalization

private

Definition at line 198 of file ks_potential.F90.

◆ zcurrent_mass_renormalization()

procedure ks_potential_oct_m::ks_potential_t::zcurrent_mass_renormalization

private

Definition at line 199 of file ks_potential.F90.

◆ output_potentials()

procedure ks_potential_oct_m::ks_potential_t::output_potentials

private

Definition at line 200 of file ks_potential.F90.

◆ store_potentials()

procedure ks_potential_oct_m::ks_potential_t::store_potentials

private

Definition at line 201 of file ks_potential.F90.

◆ restore_potentials()

procedure ks_potential_oct_m::ks_potential_t::restore_potentials

private

Definition at line 202 of file ks_potential.F90.

◆ check_convergence()

procedure ks_potential_oct_m::ks_potential_t::check_convergence

private

Definition at line 203 of file ks_potential.F90.

◆ perform_interpolation()

procedure ks_potential_oct_m::ks_potential_t::perform_interpolation

private

Definition at line 204 of file ks_potential.F90.

◆ mix_potentials()

procedure ks_potential_oct_m::ks_potential_t::mix_potentials

private

Definition at line 205 of file ks_potential.F90.

Member Data Documentation

◆ np

integer ks_potential_oct_m::ks_potential_t::np

private

Definition at line 168 of file ks_potential.F90.

◆ nspin

integer ks_potential_oct_m::ks_potential_t::nspin

private

Definition at line 168 of file ks_potential.F90.

◆ theory_level

integer ks_potential_oct_m::ks_potential_t::theory_level = INDEPENDENT_PARTICLES

private

Definition at line 169 of file ks_potential.F90.

◆ needs_vtau

logical ks_potential_oct_m::ks_potential_t::needs_vtau = .false.

private

Definition at line 170 of file ks_potential.F90.

◆ vhartree

real(real64), dimension(:), allocatable, public ks_potential_oct_m::ks_potential_t::vhartree

Hartree potential.

Definition at line 172 of file ks_potential.F90.

◆ vxc

real(real64), dimension(:,:), allocatable, public ks_potential_oct_m::ks_potential_t::vxc

XC potential.

Definition at line 173 of file ks_potential.F90.

◆ vhxc

real(real64), dimension(:,:), allocatable, public ks_potential_oct_m::ks_potential_t::vhxc

XC potential + Hartree potential + Berry potential.

Definition at line 174 of file ks_potential.F90.

◆ vtau

real(real64), dimension(:,:), allocatable ks_potential_oct_m::ks_potential_t::vtau

private

Derivative of e_XC w.r.t. tau.

Definition at line 177 of file ks_potential.F90.

◆ vtau_accel

type(accel_mem_t) ks_potential_oct_m::ks_potential_t::vtau_accel

private

GPU buffer for vtau. Needed for mGGAs.

Definition at line 179 of file ks_potential.F90.

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

electrons/ks_potential.F90

Detailed Description

Public Attributes

Private Member Functions

Private Attributes

Member Function/Subroutine Documentation

◆ init()

◆ end()

◆ set_vtau()

◆ add_vhxc()

◆ dmult_vhxc()

◆ zmult_vhxc()

◆ load()

◆ dump()

◆ init_interpolation()

◆ run_zero_iter()

◆ interpolation_new()

◆ get_interpolated_potentials()

◆ set_interpolated_potentials()

◆ interpolate_potentials()

◆ dapply_vtau_psi()

◆ zapply_vtau_psi()

◆ dcurrent_mass_renormalization()

◆ zcurrent_mass_renormalization()

◆ output_potentials()

◆ store_potentials()

◆ restore_potentials()

◆ check_convergence()

◆ perform_interpolation()

◆ mix_potentials()

Member Data Documentation

◆ np

◆ nspin

◆ theory_level

◆ needs_vtau

◆ vhartree

◆ vxc

◆ vhxc

◆ vtau

◆ vtau_accel