berry_oct_m Module Reference

Data Types
type	berry_t

Functions/Subroutines
subroutine, public	berry_init (this, namespace)
subroutine, public	berry_perform_internal_scf (this, namespace, space, eigensolver, gr, st, hm, iter, ks, ions, ext_partners)
subroutine, public	calc_dipole (dipole, space, mesh, st, ions)
real(real64) function, public	berry_dipole (st, mesh, latt, space, dir)
	Uses the single-point Berry`s phase method to calculate dipole moment in a periodic system. More...
complex(real64) function	berry_phase_det (st, mesh, latt, space, dir, ik)
subroutine	berry_phase_matrix (st, mesh, latt, space, nst, ik, ik2, gvector, matrix)
subroutine, public	berry_potential (st, namespace, space, mesh, latt, e_field, pot)
	local potential for electric enthalpy of uniform field in single-point Berry phase More...
real(real64) function, public	berry_energy_correction (st, space, mesh, latt, e_field, vberry)

Function/Subroutine Documentation

berry_init()

subroutine, public berry_oct_m::berry_init	(	type(berry_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace
	)

Definition at line 158 of file berry.F90.

berry_perform_internal_scf()

subroutine, public berry_oct_m::berry_perform_internal_scf	(	type(berry_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		type(electron_space_t), intent(in)	space,
		type(eigensolver_t), intent(inout)	eigensolver,
		type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(inout)	hm,
		integer, intent(in)	iter,
		type(v_ks_t), intent(inout)	ks,
		type(ions_t), intent(in)	ions,
		type(partner_list_t), intent(in)	ext_partners
	)

Definition at line 182 of file berry.F90.

calc_dipole()

subroutine, public berry_oct_m::calc_dipole	(	real(real64), dimension(:), intent(out)	dipole,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		type(ions_t), intent(in)	ions
	)

Definition at line 249 of file berry.F90.

berry_dipole()

real(real64) function, public berry_oct_m::berry_dipole	(	type(states_elec_t), intent(in)	st,
		class(mesh_t), intent(in)	mesh,
		type(lattice_vectors_t), intent(in)	latt,
		class(space_t), intent(in)	space,
		integer, intent(in)	dir
	)

Uses the single-point Berry`s phase method to calculate dipole moment in a periodic system.

This is only accurate in the limit of a large supercell. It is implemented only for an orthogonal unit cell.

\[ \mu = - eL/2*\pi Im ln <\Psi|exp(-i(2*\pi/L)x)|\Psi> \]

E Yaschenko, L Fu, L Resca, R Resta, Phys. Rev. B 58, 1222-1229 (1998) Single-point Berry`s phase method for dipole should not be used when there is more than one k-point. in this case, finite differences should be used to construct derivatives with respect to k

Definition at line 302 of file berry.F90.

berry_phase_det()

complex(real64) function berry_oct_m::berry_phase_det ( type(states_elec_t), intent(in)  st, class(mesh_t), intent(in)  mesh, type(lattice_vectors_t), intent(in)  latt, class(space_t), intent(in)  space, integer, intent(in)  dir, integer, intent(in)  ik  )

private

Definition at line 335 of file berry.F90.

berry_phase_matrix()

subroutine berry_oct_m::berry_phase_matrix ( type(states_elec_t), intent(in)  st, class(mesh_t), intent(in)  mesh, type(lattice_vectors_t), intent(in)  latt, class(space_t), intent(in)  space, integer, intent(in)  nst, integer, intent(in)  ik, integer, intent(in)  ik2, integer, dimension(:), intent(in)  gvector, complex(real64), dimension(:,:), intent(out)  matrix  )

private

Parameters

[in]	gvector	(3)
[out]	matrix	(nst, nst)

Definition at line 378 of file berry.F90.

berry_potential()

subroutine, public berry_oct_m::berry_potential	(	type(states_elec_t), intent(in)	st,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:), intent(in)	e_field,
		real(real64), dimension(:,:), intent(out)	pot
	)

local potential for electric enthalpy of uniform field in single-point Berry phase

P Umari et al., Phys Rev Lett 95, 207602 (2005) eqs (3), (7)

\[ E * (e L / 2 \pi) Im e^{i 2 \pi r / L} / z \]

Parameters

[in]	e_field	(spacedim)
[out]	pot	(meshnp, stdnspin)

Definition at line 447 of file berry.F90.

berry_energy_correction()

real(real64) function, public berry_oct_m::berry_energy_correction	(	type(states_elec_t), intent(in)	st,
		class(space_t), intent(in)	space,
		class(mesh_t), intent(in)	mesh,
		type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:), intent(in)	e_field,
		real(real64), dimension(:,:), intent(in)	vberry
	)

Parameters

[in]	e_field	(spaceperiodic_dim)
[in]	vberry	(meshnp, stdnspin)

Definition at line 495 of file berry.F90.