Detailed Description

Definition at line 226 of file hamiltonian_elec.F90.

Inheritance diagram for hamiltonian_elec_oct_m::hamiltonian_elec_t:

Public Attributes
logical, public	time_zero

type(exchange_operator_t), public	exxop

type(kpoints_t), pointer, public	kpoints => null()

real(real64), dimension(:), allocatable, public	v_ext_pot
	the potential comming from external potentials More...

real(real64), dimension(:), allocatable, public	v_static
	static scalar potential More...

Private Member Functions
procedure	update => hamiltonian_elec_update

procedure	apply_packed => hamiltonian_elec_apply_packed

procedure	update_span => hamiltonian_elec_span

procedure	dapply => dhamiltonian_elec_apply

procedure	zapply => zhamiltonian_elec_apply

procedure	dmagnus_apply => dhamiltonian_elec_magnus_apply

procedure	zmagnus_apply => zhamiltonian_elec_magnus_apply

procedure	is_hermitian => hamiltonian_elec_hermitian

procedure	set_mass => hamiltonian_elec_set_mass

Private Attributes
type(space_t), private	space
	The Hamiltonian must know what are the "dimensions" of the spaces, in order to be able to operate on the states. More...

type(states_elec_dim_t)	d

type(hamiltonian_elec_base_t)	hm_base

type(phase_t)	phase

type(energy_t), allocatable	energy

type(absorbing_boundaries_t)	abs_boundaries
	absorbing boundaries More...

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

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

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

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

real(real64), dimension(:,:), allocatable	vberry
	Berry phase potential from external e_field. More...

type(derivatives_t), pointer, private	der
	pointer to derivatives More...

type(nonlocal_pseudopotential_t)	vnl
	Nonlocal part of the pseudopotential. More...

type(ions_t), pointer	ions

real(real64)	exx_coef
	how much of EXX to mix More...

type(poisson_t)	psolver
	Poisson solver. More...

logical	self_induced_magnetic
	The self-induced vector potential and magnetic field. More...

real(real64), dimension(:, :), allocatable	a_ind

real(real64), dimension(:, :), allocatable	b_ind

integer	theory_level
	copied from sysks More...

type(xc_t), pointer	xc
	pointer to xc object More...

type(xc_photons_t), pointer	xc_photons
	pointer to the xc_photons object More...

type(epot_t)	ep
	handles the external potential More...

type(pcm_t)	pcm
	handles pcm variables More...

logical, private	adjoint
	absorbing boundaries More...

real(real64), private	mass
	Mass of the particle (in most cases, mass = 1, electron mass) More...

logical, private	inh_term
	There may be an "inhomogeneous", "source", or "forcing" term (useful for the OCT formalism) More...

type(states_elec_t)	inh_st

type(oct_exchange_t)	oct_exchange
	There may also be a exchange-like term, similar to the one necessary for time-dependent Hartree Fock, also useful only for the OCT equations. More...

type(scissor_t)	scissor

real(real64)	current_time

logical, private	is_applied_packed
	This is initialized by the StatesPack variable. More...

type(lda_u_t)	lda_u
	For the DFT+U. More...

integer	lda_u_level

type(partner_list_t)	external_potentials
	List with all the external potentials. More...

type(ion_electron_local_potential_t)	v_ie_loc
	Ion-electron local potential interaction. More...

type(nlcc_t)	nlcc
	Ion-electron NLCC interaction. More...

type(magnetic_constrain_t)	magnetic_constrain

type(kick_t)	kick
	The possible kick. More...

type(mxll_coupling_t)	mxll
	Maxwell-electrons coupling information. More...

type(zora_t), pointer	zora

Member Function/Subroutine Documentation

◆ update()

procedure hamiltonian_elec_oct_m::hamiltonian_elec_t::update

private

Definition at line 310 of file hamiltonian_elec.F90.

◆ apply_packed()

procedure hamiltonian_elec_oct_m::hamiltonian_elec_t::apply_packed

private

Definition at line 311 of file hamiltonian_elec.F90.

◆ update_span()

procedure hamiltonian_elec_oct_m::hamiltonian_elec_t::update_span

private

Definition at line 312 of file hamiltonian_elec.F90.

◆ dapply()

procedure hamiltonian_elec_oct_m::hamiltonian_elec_t::dapply

private

Definition at line 313 of file hamiltonian_elec.F90.

◆ zapply()

procedure hamiltonian_elec_oct_m::hamiltonian_elec_t::zapply

private

Definition at line 314 of file hamiltonian_elec.F90.

◆ dmagnus_apply()

procedure hamiltonian_elec_oct_m::hamiltonian_elec_t::dmagnus_apply

private

Definition at line 315 of file hamiltonian_elec.F90.

◆ zmagnus_apply()

procedure hamiltonian_elec_oct_m::hamiltonian_elec_t::zmagnus_apply

private

Definition at line 316 of file hamiltonian_elec.F90.

◆ is_hermitian()

procedure hamiltonian_elec_oct_m::hamiltonian_elec_t::is_hermitian

private

Definition at line 317 of file hamiltonian_elec.F90.

◆ set_mass()

procedure hamiltonian_elec_oct_m::hamiltonian_elec_t::set_mass

private

Definition at line 318 of file hamiltonian_elec.F90.

Member Data Documentation

◆ space

type(space_t), private hamiltonian_elec_oct_m::hamiltonian_elec_t::space

private

The Hamiltonian must know what are the "dimensions" of the spaces, in order to be able to operate on the states.

Definition at line 231 of file hamiltonian_elec.F90.

◆ d

type(states_elec_dim_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::d

private

Definition at line 232 of file hamiltonian_elec.F90.

◆ hm_base

type(hamiltonian_elec_base_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::hm_base

private

Definition at line 233 of file hamiltonian_elec.F90.

◆ phase

type(phase_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::phase

private

Definition at line 234 of file hamiltonian_elec.F90.

◆ energy

type(energy_t), allocatable hamiltonian_elec_oct_m::hamiltonian_elec_t::energy

private

Definition at line 235 of file hamiltonian_elec.F90.

◆ abs_boundaries

type(absorbing_boundaries_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::abs_boundaries

private

absorbing boundaries

Definition at line 236 of file hamiltonian_elec.F90.

◆ vhartree

real(real64), dimension(:), allocatable hamiltonian_elec_oct_m::hamiltonian_elec_t::vhartree

private

Hartree potential.

Definition at line 237 of file hamiltonian_elec.F90.

◆ vxc

real(real64), dimension(:,:), allocatable hamiltonian_elec_oct_m::hamiltonian_elec_t::vxc

private

XC potential.

Definition at line 238 of file hamiltonian_elec.F90.

◆ vhxc

real(real64), dimension(:,:), allocatable hamiltonian_elec_oct_m::hamiltonian_elec_t::vhxc

private

XC potential + Hartree potential + Berry potential.

Definition at line 239 of file hamiltonian_elec.F90.

◆ vtau

real(real64), dimension(:,:), allocatable hamiltonian_elec_oct_m::hamiltonian_elec_t::vtau

private

Derivative of e_XC w.r.t. tau.

Definition at line 240 of file hamiltonian_elec.F90.

◆ vberry

real(real64), dimension(:,:), allocatable hamiltonian_elec_oct_m::hamiltonian_elec_t::vberry

private

Berry phase potential from external e_field.

Definition at line 241 of file hamiltonian_elec.F90.

◆ der

type(derivatives_t), pointer, private hamiltonian_elec_oct_m::hamiltonian_elec_t::der

private

pointer to derivatives

Definition at line 243 of file hamiltonian_elec.F90.

◆ vnl

type(nonlocal_pseudopotential_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::vnl

private

Nonlocal part of the pseudopotential.

Definition at line 245 of file hamiltonian_elec.F90.

◆ ions

type(ions_t), pointer hamiltonian_elec_oct_m::hamiltonian_elec_t::ions

private

Definition at line 247 of file hamiltonian_elec.F90.

◆ exx_coef

real(real64) hamiltonian_elec_oct_m::hamiltonian_elec_t::exx_coef

private

how much of EXX to mix

Definition at line 248 of file hamiltonian_elec.F90.

◆ psolver

type(poisson_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::psolver

private

Poisson solver.

Definition at line 250 of file hamiltonian_elec.F90.

◆ self_induced_magnetic

logical hamiltonian_elec_oct_m::hamiltonian_elec_t::self_induced_magnetic

private

The self-induced vector potential and magnetic field.

Definition at line 253 of file hamiltonian_elec.F90.

◆ a_ind

real(real64), dimension(:, :), allocatable hamiltonian_elec_oct_m::hamiltonian_elec_t::a_ind

private

Definition at line 254 of file hamiltonian_elec.F90.

◆ b_ind

real(real64), dimension(:, :), allocatable hamiltonian_elec_oct_m::hamiltonian_elec_t::b_ind

private

Definition at line 255 of file hamiltonian_elec.F90.

◆ theory_level

integer hamiltonian_elec_oct_m::hamiltonian_elec_t::theory_level

private

copied from sysks

Definition at line 257 of file hamiltonian_elec.F90.

◆ xc

type(xc_t), pointer hamiltonian_elec_oct_m::hamiltonian_elec_t::xc

private

pointer to xc object

Definition at line 258 of file hamiltonian_elec.F90.

◆ xc_photons

type(xc_photons_t), pointer hamiltonian_elec_oct_m::hamiltonian_elec_t::xc_photons

private

pointer to the xc_photons object

Definition at line 259 of file hamiltonian_elec.F90.

◆ ep

type(epot_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::ep

private

handles the external potential

Definition at line 261 of file hamiltonian_elec.F90.

◆ pcm

type(pcm_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::pcm

private

handles pcm variables

Definition at line 262 of file hamiltonian_elec.F90.

◆ adjoint

logical, private hamiltonian_elec_oct_m::hamiltonian_elec_t::adjoint

private

absorbing boundaries

Definition at line 265 of file hamiltonian_elec.F90.

◆ mass

real(real64), private hamiltonian_elec_oct_m::hamiltonian_elec_t::mass

private

Mass of the particle (in most cases, mass = 1, electron mass)

Definition at line 268 of file hamiltonian_elec.F90.

◆ inh_term

logical, private hamiltonian_elec_oct_m::hamiltonian_elec_t::inh_term

private

There may be an "inhomogeneous", "source", or "forcing" term (useful for the OCT formalism)

Definition at line 271 of file hamiltonian_elec.F90.

◆ inh_st

type(states_elec_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::inh_st

private

Definition at line 272 of file hamiltonian_elec.F90.

◆ oct_exchange

type(oct_exchange_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::oct_exchange

private

There may also be a exchange-like term, similar to the one necessary for time-dependent Hartree Fock, also useful only for the OCT equations.

Definition at line 276 of file hamiltonian_elec.F90.

◆ scissor

type(scissor_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::scissor

private

Definition at line 278 of file hamiltonian_elec.F90.

◆ current_time

real(real64) hamiltonian_elec_oct_m::hamiltonian_elec_t::current_time

private

Definition at line 280 of file hamiltonian_elec.F90.

◆ is_applied_packed

logical, private hamiltonian_elec_oct_m::hamiltonian_elec_t::is_applied_packed

private

This is initialized by the StatesPack variable.

Definition at line 281 of file hamiltonian_elec.F90.

◆ lda_u

type(lda_u_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::lda_u

private

For the DFT+U.

Definition at line 284 of file hamiltonian_elec.F90.

◆ lda_u_level

integer hamiltonian_elec_oct_m::hamiltonian_elec_t::lda_u_level

private

Definition at line 285 of file hamiltonian_elec.F90.

◆ time_zero

logical, public hamiltonian_elec_oct_m::hamiltonian_elec_t::time_zero

Definition at line 287 of file hamiltonian_elec.F90.

◆ exxop

type(exchange_operator_t), public hamiltonian_elec_oct_m::hamiltonian_elec_t::exxop

Definition at line 289 of file hamiltonian_elec.F90.

◆ kpoints

type(kpoints_t), pointer, public hamiltonian_elec_oct_m::hamiltonian_elec_t::kpoints => null()

Definition at line 291 of file hamiltonian_elec.F90.

◆ external_potentials

type(partner_list_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::external_potentials

private

List with all the external potentials.

Definition at line 293 of file hamiltonian_elec.F90.

◆ v_ext_pot

real(real64), dimension(:), allocatable, public hamiltonian_elec_oct_m::hamiltonian_elec_t::v_ext_pot

the potential comming from external potentials

Definition at line 294 of file hamiltonian_elec.F90.

◆ v_static

real(real64), dimension(:), allocatable, public hamiltonian_elec_oct_m::hamiltonian_elec_t::v_static

static scalar potential

Definition at line 295 of file hamiltonian_elec.F90.

◆ v_ie_loc

type(ion_electron_local_potential_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::v_ie_loc

private

Ion-electron local potential interaction.

Definition at line 297 of file hamiltonian_elec.F90.

◆ nlcc

type(nlcc_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::nlcc

private

Ion-electron NLCC interaction.

Definition at line 298 of file hamiltonian_elec.F90.

◆ magnetic_constrain

type(magnetic_constrain_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::magnetic_constrain

private

Definition at line 300 of file hamiltonian_elec.F90.

◆ kick

type(kick_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::kick

private

The possible kick.

Definition at line 303 of file hamiltonian_elec.F90.

◆ mxll

type(mxll_coupling_t) hamiltonian_elec_oct_m::hamiltonian_elec_t::mxll

private

Maxwell-electrons coupling information.

Definition at line 306 of file hamiltonian_elec.F90.

◆ zora

type(zora_t), pointer hamiltonian_elec_oct_m::hamiltonian_elec_t::zora

private

Definition at line 307 of file hamiltonian_elec.F90.

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

hamiltonian/hamiltonian_elec.F90

Detailed Description

Public Attributes

Private Member Functions

Private Attributes

Member Function/Subroutine Documentation

◆ update()

◆ apply_packed()

◆ update_span()

◆ dapply()

◆ zapply()

◆ dmagnus_apply()

◆ zmagnus_apply()

◆ is_hermitian()

◆ set_mass()

Member Data Documentation

◆ space

◆ d

◆ hm_base

◆ phase

◆ energy

◆ abs_boundaries

◆ vhartree

◆ vxc

◆ vhxc

◆ vtau

◆ vberry

◆ der

◆ vnl

◆ ions

◆ exx_coef

◆ psolver

◆ self_induced_magnetic

◆ a_ind

◆ b_ind

◆ theory_level

◆ xc

◆ xc_photons

◆ ep

◆ pcm

◆ adjoint

◆ mass

◆ inh_term

◆ inh_st

◆ oct_exchange

◆ scissor

◆ current_time

◆ is_applied_packed

◆ lda_u

◆ lda_u_level

◆ time_zero

◆ exxop

◆ kpoints

◆ external_potentials

◆ v_ext_pot

◆ v_static

◆ v_ie_loc

◆ nlcc

◆ magnetic_constrain

◆ kick

◆ mxll

◆ zora