The states_elec_t class contains all electronic wave functions. More...

Detailed Description

The states_elec_t class contains all electronic wave functions.

and also data, which is derived from the wave functions, e.g. the density currents, etc., but also eigenenergies.

The wave functions, themselves, are stored in groups in the type states_elec_group_oct_m::states_elec_group_t.

Definition at line 226 of file states_elec.F90.

Inheritance diagram for states_elec_oct_m::states_elec_t:

Private Member Functions
procedure	nullify => states_elec_null

procedure	write_info => states_elec_write_info
	write information about the states object More...

procedure	pack => states_elec_pack
	pack the batches in this states object More...

procedure	unpack => states_elec_unpack
	unpack the batches in this states object More...

procedure	set_zero => states_elec_set_zero
	expclicitely set all wave functions in the states to zero More...

procedure	dipole => states_elec_calculate_dipole
	calculate the expectation value of the dipole moment of electrons More...

Private Attributes
type(states_elec_dim_t)	d
	Spin dimensions; also contains k-points and weights. More...

integer	nst_conv
	Number of states to be converged for unocc calc. More...

logical	only_userdef_istates
	only use user-defined states as initial states in propagation More...

type(states_elec_group_t)	group
	Wave function plus blocking data. More...

integer	block_size
	number of states per batch, as set by StatesBlockSize input variable More...

logical	pack_states
	packing status as requested by StatesPack input variable. More...

character(len=1024), dimension(:,:,:), allocatable	user_def_states
	used for the user-defined wavefunctions (they are stored as formula strings) dimensions (st%d%dim, st%nst, st%d%nik) More...

real(real64), dimension(:,:), allocatable	rho
	rho, dimension (gr%np_part, st%d%nspin) More...

real(real64), dimension(:), allocatable	rho_core
	core charge for nl core corrections More...

real(real64), dimension(:, :, :), allocatable	current
	total current, dimension (gr%np_part, space%dim, st%d%nspin) More...

real(real64), dimension(:, :, :), allocatable	current_para
	paramagnetic current, dimension (gr%np_part, space%dim, st%d%nspin) More...

real(real64), dimension(:, :, :), allocatable	current_dia
	diamagnetic current, dimension (gr%np_part, space%dim, st%d%nspin) More...

real(real64), dimension(:, :, :), allocatable	current_mag
	magnetization current, dimension (gr%np_part, space%dim, st%d%nspin) More...

real(real64), dimension(:,:,:), allocatable	current_kpt
	k-point resolved current, dimension (grnp spacedim, kpt_start:kpt_end) More...

real(real64), dimension(:, :), allocatable	frozen_rho
	frozen density More...

real(real64), dimension(:, :), allocatable	frozen_tau
	frozen kinetic energy density More...

real(real64), dimension(:,:,:), allocatable	frozen_gdens
	frozen gradient of density More...

real(real64), dimension(:,:), allocatable	frozen_ldens
	frozen lapacian of density More...

logical	uniform_occ
	.true. if occupations are equal for all states: no empty states, and no smearing More...

real(real64), dimension(:,:), allocatable	eigenval
	eigenvalues (st%nst, st%d%nik) More...

logical	fixed_occ
	should the occupation numbers be fixed? More...

logical	restart_fixed_occ
	should the occupation numbers be fixed by restart? More...

logical	restart_reorder_occs
	used for restart with altered occupation numbers More...

real(real64), dimension(:,:), allocatable	occ
	the occupation numbers More...

real(real64), dimension(:), allocatable	kweights
	weights for the k-point integrations More...

integer	nik
	Number of irreducible subspaces. More...

logical, private	fixed_spins
	In spinors mode, the spin direction is set for the initial (random) orbitals. More...

real(real64), dimension(:, :, :), allocatable	spin
	spin orientations, dimension (1:3, 1:st%nst, 1:st%d%nik) More...

real(real64)	qtot
	(-) The total charge in the system (used in Fermi) More...

real(real64)	val_charge
	valence charge More...

type(stress_t)	stress_tensors

logical	fromscratch

type(smear_t)	smear
	smearing of the electronic occupations More...

type(modelmb_particle_t)	modelmbparticles

type(mpi_grp_t)	mpi_grp
	The MPI group related to the parallelization in states. More...

type(mpi_grp_t)	dom_st_mpi_grp
	The MPI group related to the domains-states "plane". More...

type(mpi_grp_t)	st_kpt_mpi_grp
	The MPI group related to the states-kpoints "plane". More...

type(mpi_grp_t)	dom_st_kpt_mpi_grp
	The MPI group related to the domains-states-kpoints "cube". More...

type(blacs_proc_grid_t)	dom_st_proc_grid
	The BLACS process grid for the domains-states plane. More...

type(distributed_t)	dist
	states distribution over processes More...

logical	scalapack_compatible
	Whether the states parallelization uses ScaLAPACK layout. More...

logical	parallel_in_states = .false.
	Am I parallel in states? More...

integer	lnst
	Number of states on local process. More...

integer	st_start

integer	st_end
	Range of states processed by local process. More...

integer, dimension(:), allocatable	node
	To which node belongs each state. More...

integer, dimension(:,:), allocatable	st_kpt_task
	For a given task, what are kpt and st start/end. More...

type(multicomm_all_pairs_t), private	ap
	All-pairs schedule. More...

logical	symmetrize_density

integer	randomization
	Method used to generate random states. More...

integer	orth_method = 0
	orthogonalization as requested by StatesOrthogonalization More...

real(real64)	cl_states_mem

Additional Inherited Members
Public Attributes inherited from states_abst_oct_m::states_abst_t
type(type_t), public	wfs_type
	real (TYPE_FLOAT) or complex (TYPE_CMPLX) wavefunctions More...

integer, public	nst
	Number of states in each irreducible subspace. More...

logical, public	packed
	status of the batches More...

Member Function/Subroutine Documentation

◆ nullify()

procedure states_elec_oct_m::states_elec_t::nullify

private

Definition at line 320 of file states_elec.F90.

◆ write_info()

procedure states_elec_oct_m::states_elec_t::write_info

private

write information about the states object

Definition at line 321 of file states_elec.F90.

◆ pack()

procedure states_elec_oct_m::states_elec_t::pack

private

pack the batches in this states object

Definition at line 322 of file states_elec.F90.

◆ unpack()

procedure states_elec_oct_m::states_elec_t::unpack

private

unpack the batches in this states object

Definition at line 323 of file states_elec.F90.

◆ set_zero()

procedure states_elec_oct_m::states_elec_t::set_zero

private

expclicitely set all wave functions in the states to zero

Definition at line 324 of file states_elec.F90.

◆ dipole()

procedure states_elec_oct_m::states_elec_t::dipole

private

calculate the expectation value of the dipole moment of electrons

Note: this routine is only meaningful for isolated systems. For periodic systems, we need to consider the Berry phase.

Definition at line 325 of file states_elec.F90.

Member Data Documentation

◆ d

type(states_elec_dim_t) states_elec_oct_m::states_elec_t::d

private

Spin dimensions; also contains k-points and weights.

Definition at line 228 of file states_elec.F90.

◆ nst_conv

integer states_elec_oct_m::states_elec_t::nst_conv

private

Number of states to be converged for unocc calc.

Definition at line 229 of file states_elec.F90.

◆ only_userdef_istates

logical states_elec_oct_m::states_elec_t::only_userdef_istates

private

only use user-defined states as initial states in propagation

Definition at line 231 of file states_elec.F90.

◆ group

type(states_elec_group_t) states_elec_oct_m::states_elec_t::group

private

Wave function plus blocking data.

Definition at line 233 of file states_elec.F90.

◆ block_size

integer states_elec_oct_m::states_elec_t::block_size

private

number of states per batch, as set by StatesBlockSize input variable

The value is limited by the actual number of states.

Definition at line 234 of file states_elec.F90.

◆ pack_states

logical states_elec_oct_m::states_elec_t::pack_states

private

packing status as requested by StatesPack input variable.

set in states_elec_oct_m::states_elec_init. This does not represent the actual status, but whether states should be packed.

Definition at line 238 of file states_elec.F90.

◆ user_def_states

character(len=1024), dimension(:,:,:), allocatable states_elec_oct_m::states_elec_t::user_def_states

private

used for the user-defined wavefunctions (they are stored as formula strings) dimensions (st%d%dim, st%nst, st%d%nik)

Definition at line 244 of file states_elec.F90.

◆ rho

real(real64), dimension(:,:), allocatable states_elec_oct_m::states_elec_t::rho

private

rho, dimension (gr%np_part, st%d%nspin)

Definition at line 250 of file states_elec.F90.

◆ rho_core

real(real64), dimension(:), allocatable states_elec_oct_m::states_elec_t::rho_core

private

core charge for nl core corrections

Definition at line 251 of file states_elec.F90.

◆ current

real(real64), dimension(:, :, :), allocatable states_elec_oct_m::states_elec_t::current

private

total current, dimension (gr%np_part, space%dim, st%d%nspin)

Definition at line 253 of file states_elec.F90.

◆ current_para

real(real64), dimension(:, :, :), allocatable states_elec_oct_m::states_elec_t::current_para

private

paramagnetic current, dimension (gr%np_part, space%dim, st%d%nspin)

Definition at line 254 of file states_elec.F90.

◆ current_dia

real(real64), dimension(:, :, :), allocatable states_elec_oct_m::states_elec_t::current_dia

private

diamagnetic current, dimension (gr%np_part, space%dim, st%d%nspin)

Definition at line 255 of file states_elec.F90.

◆ current_mag

real(real64), dimension(:, :, :), allocatable states_elec_oct_m::states_elec_t::current_mag

private

magnetization current, dimension (gr%np_part, space%dim, st%d%nspin)

Definition at line 256 of file states_elec.F90.

◆ current_kpt

real(real64), dimension(:,:,:), allocatable states_elec_oct_m::states_elec_t::current_kpt

private

k-point resolved current, dimension (grnp spacedim, kpt_start:kpt_end)

Definition at line 257 of file states_elec.F90.

◆ frozen_rho

real(real64), dimension(:, :), allocatable states_elec_oct_m::states_elec_t::frozen_rho

private

frozen density

Definition at line 262 of file states_elec.F90.

◆ frozen_tau

real(real64), dimension(:, :), allocatable states_elec_oct_m::states_elec_t::frozen_tau

private

frozen kinetic energy density

Definition at line 263 of file states_elec.F90.

◆ frozen_gdens

real(real64), dimension(:,:,:), allocatable states_elec_oct_m::states_elec_t::frozen_gdens

private

frozen gradient of density

Definition at line 264 of file states_elec.F90.

◆ frozen_ldens

real(real64), dimension(:,:), allocatable states_elec_oct_m::states_elec_t::frozen_ldens

private

frozen lapacian of density

Definition at line 265 of file states_elec.F90.

◆ uniform_occ

logical states_elec_oct_m::states_elec_t::uniform_occ

private

.true. if occupations are equal for all states: no empty states, and no smearing

Definition at line 267 of file states_elec.F90.

◆ eigenval

real(real64), dimension(:,:), allocatable states_elec_oct_m::states_elec_t::eigenval

private

eigenvalues (st%nst, st%d%nik)

Definition at line 269 of file states_elec.F90.

◆ fixed_occ

logical states_elec_oct_m::states_elec_t::fixed_occ

private

should the occupation numbers be fixed?

Definition at line 270 of file states_elec.F90.

◆ restart_fixed_occ

logical states_elec_oct_m::states_elec_t::restart_fixed_occ

private

should the occupation numbers be fixed by restart?

Definition at line 271 of file states_elec.F90.

◆ restart_reorder_occs

logical states_elec_oct_m::states_elec_t::restart_reorder_occs

private

used for restart with altered occupation numbers

Definition at line 272 of file states_elec.F90.

◆ occ

real(real64), dimension(:,:), allocatable states_elec_oct_m::states_elec_t::occ

private

the occupation numbers

Definition at line 273 of file states_elec.F90.

◆ kweights

real(real64), dimension(:), allocatable states_elec_oct_m::states_elec_t::kweights

private

weights for the k-point integrations

Definition at line 274 of file states_elec.F90.

◆ nik

integer states_elec_oct_m::states_elec_t::nik

private

Number of irreducible subspaces.

Definition at line 275 of file states_elec.F90.

◆ fixed_spins

logical, private states_elec_oct_m::states_elec_t::fixed_spins

private

In spinors mode, the spin direction is set for the initial (random) orbitals.

Definition at line 277 of file states_elec.F90.

◆ spin

real(real64), dimension(:, :, :), allocatable states_elec_oct_m::states_elec_t::spin

private

spin orientations, dimension (1:3, 1:st%nst, 1:st%d%nik)

Definition at line 279 of file states_elec.F90.

◆ qtot

real(real64) states_elec_oct_m::states_elec_t::qtot

private

(-) The total charge in the system (used in Fermi)

Definition at line 281 of file states_elec.F90.

◆ val_charge

real(real64) states_elec_oct_m::states_elec_t::val_charge

private

valence charge

Definition at line 282 of file states_elec.F90.

◆ stress_tensors

type(stress_t) states_elec_oct_m::states_elec_t::stress_tensors

private

Definition at line 284 of file states_elec.F90.

◆ fromscratch

logical states_elec_oct_m::states_elec_t::fromscratch

private

Definition at line 286 of file states_elec.F90.

◆ smear

type(smear_t) states_elec_oct_m::states_elec_t::smear

private

smearing of the electronic occupations

Definition at line 287 of file states_elec.F90.

◆ modelmbparticles

type(modelmb_particle_t) states_elec_oct_m::states_elec_t::modelmbparticles

private

Definition at line 290 of file states_elec.F90.

◆ mpi_grp

type(mpi_grp_t) states_elec_oct_m::states_elec_t::mpi_grp

private

The MPI group related to the parallelization in states.

Definition at line 294 of file states_elec.F90.

◆ dom_st_mpi_grp

type(mpi_grp_t) states_elec_oct_m::states_elec_t::dom_st_mpi_grp

private

The MPI group related to the domains-states "plane".

Definition at line 295 of file states_elec.F90.

◆ st_kpt_mpi_grp

type(mpi_grp_t) states_elec_oct_m::states_elec_t::st_kpt_mpi_grp

private

The MPI group related to the states-kpoints "plane".

Definition at line 296 of file states_elec.F90.

◆ dom_st_kpt_mpi_grp

type(mpi_grp_t) states_elec_oct_m::states_elec_t::dom_st_kpt_mpi_grp

private

The MPI group related to the domains-states-kpoints "cube".

Definition at line 297 of file states_elec.F90.

◆ dom_st_proc_grid

type(blacs_proc_grid_t) states_elec_oct_m::states_elec_t::dom_st_proc_grid

private

The BLACS process grid for the domains-states plane.

Definition at line 298 of file states_elec.F90.

◆ dist

type(distributed_t) states_elec_oct_m::states_elec_t::dist

private

states distribution over processes

Definition at line 300 of file states_elec.F90.

◆ scalapack_compatible

logical states_elec_oct_m::states_elec_t::scalapack_compatible

private

Whether the states parallelization uses ScaLAPACK layout.

Definition at line 301 of file states_elec.F90.

◆ parallel_in_states

logical states_elec_oct_m::states_elec_t::parallel_in_states = .false.

private

Am I parallel in states?

Definition at line 302 of file states_elec.F90.

◆ lnst

integer states_elec_oct_m::states_elec_t::lnst

private

Number of states on local process.

Definition at line 305 of file states_elec.F90.

◆ st_start

integer states_elec_oct_m::states_elec_t::st_start

private

Definition at line 306 of file states_elec.F90.

◆ st_end

integer states_elec_oct_m::states_elec_t::st_end

private

Range of states processed by local process.

Definition at line 306 of file states_elec.F90.

◆ node

integer, dimension(:), allocatable states_elec_oct_m::states_elec_t::node

private

To which node belongs each state.

Definition at line 307 of file states_elec.F90.

◆ st_kpt_task

integer, dimension(:,:), allocatable states_elec_oct_m::states_elec_t::st_kpt_task

private

For a given task, what are kpt and st start/end.

Definition at line 310 of file states_elec.F90.

◆ ap

type(multicomm_all_pairs_t), private states_elec_oct_m::states_elec_t::ap

private

All-pairs schedule.

Definition at line 312 of file states_elec.F90.

◆ symmetrize_density

logical states_elec_oct_m::states_elec_t::symmetrize_density

private

Definition at line 313 of file states_elec.F90.

◆ randomization

integer states_elec_oct_m::states_elec_t::randomization

private

Method used to generate random states.

Definition at line 314 of file states_elec.F90.

◆ orth_method

integer states_elec_oct_m::states_elec_t::orth_method = 0

private

orthogonalization as requested by StatesOrthogonalization

Definition at line 315 of file states_elec.F90.

◆ cl_states_mem

real(real64) states_elec_oct_m::states_elec_t::cl_states_mem

private

Definition at line 317 of file states_elec.F90.

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

states/states_elec.F90

Detailed Description

Private Member Functions

Private Attributes

Additional Inherited Members

Member Function/Subroutine Documentation

◆ nullify()

◆ write_info()

◆ pack()

◆ unpack()

◆ set_zero()

◆ dipole()

Member Data Documentation

◆ d

◆ nst_conv

◆ only_userdef_istates

◆ group

◆ block_size

◆ pack_states

◆ user_def_states

◆ rho

◆ rho_core

◆ current

◆ current_para

◆ current_dia

◆ current_mag

◆ current_kpt

◆ frozen_rho

◆ frozen_tau

◆ frozen_gdens

◆ frozen_ldens

◆ uniform_occ

◆ eigenval

◆ fixed_occ

◆ restart_fixed_occ

◆ restart_reorder_occs

◆ occ

◆ kweights

◆ nik

◆ fixed_spins

◆ spin

◆ qtot

◆ val_charge

◆ stress_tensors

◆ fromscratch

◆ smear

◆ modelmbparticles

◆ mpi_grp

◆ dom_st_mpi_grp

◆ st_kpt_mpi_grp

◆ dom_st_kpt_mpi_grp

◆ dom_st_proc_grid

◆ dist

◆ scalapack_compatible

◆ parallel_in_states

◆ lnst

◆ st_start

◆ st_end

◆ node

◆ st_kpt_task

◆ ap

◆ symmetrize_density

◆ randomization

◆ orth_method

◆ cl_states_mem