berry.F90 File Reference

Go to the source code of this file.

Modules
module	berry_oct_m
	Berry-phase routines for periodic dipoles, static polarization, and the finite-field electric enthalpy potential.

Data Types
type	berry_oct_m::berry_t
	Parameters controlling the inner Berry-potential SCF loop. More...

Functions/Subroutines
subroutine, public	berry_oct_m::berry_init (this, namespace)
subroutine, public	berry_oct_m::berry_write_polarization (namespace, space, mesh, st, ions, kpoints, iunit)
	Compute and write the static modern-theory polarization after SCF. More...
subroutine	berry_oct_m::berry_polarization_phase (namespace, space, mesh, st, latt, kpoints, berry_phase)
	Evaluate Berry phases along each periodic reciprocal-lattice direction. More...
subroutine	berry_oct_m::berry_neighbor_kpoint (namespace, space, mesh, latt, st, neighbor, gvectors, iq, iq_next, det)
	Advance one step on a Berry-phase k-string and return the link determinant. More...
subroutine	berry_oct_m::berry_build_kpoint_strings (namespace, space, kpoints, neighbor, gvectors)
	Tabulate the k-point strings of a full Monkhorst-Pack grid. More...
integer pure function	berry_oct_m::berry_kpoint_key (space, kpoints, label)
	Flatten a Monkhorst-Pack grid label into a single index. More...
integer function	berry_oct_m::berry_occupied_states (namespace, st, iq, iq_next)
	Return the number of occupied states shared by two neighboring k-points. More...
complex(real64) function	berry_oct_m::berry_overlap_det (st, namespace, space, mesh, latt, nocc, iq, iq_next, gvector)
	Determinant of the occupied-manifold overlap matrix for one k-point link. More...
subroutine	berry_oct_m::berry_overlap_matrix (st, namespace, space, mesh, latt, nocc, iq, iq_next, gvector, matrix)
	Build the occupied-state overlap matrix for a Berry-phase k-point link. More...
subroutine	berry_oct_m::berry_write_polarization_info (space, iunit, berry_phase, electronic_dipole, ionic_dipole, total_dipole, electronic_pol, ionic_pol, total_pol, pol_quantum)
	Write the static polarization information. More...
subroutine	berry_oct_m::berry_write_total_polarization_info (space, iunit, total_pol)
	Write the total polarization. More...
subroutine	berry_oct_m::berry_polarization_units (space, unit_pol, unit_c_m2)
	Polarization unit. More...
subroutine, public	berry_oct_m::berry_perform_internal_scf (this, namespace, space, eigensolver, gr, st, hm, iter, ks, ions, ext_partners)
	Inner self-consistency loop for a static electric field in periodic systems. More...
subroutine, public	berry_oct_m::calc_dipole (dipole, space, mesh, st, ions)
	Calculate the total dipole used by the finite-field Berry machinery. More...
real(real64) function, public	berry_oct_m::berry_dipole (st, namespace, mesh, latt, space, dir)
	Use the single-point Berry-phase method to calculate a periodic dipole. More...
complex(real64) function	berry_oct_m::berry_phase_det (st, namespace, mesh, latt, space, dir, ik)
	Determinant entering the single-point Berry-phase dipole. More...
subroutine, public	berry_oct_m::berry_potential (st, namespace, space, mesh, latt, e_field, pot)
	Local potential for electric enthalpy of a uniform field. More...
real(real64) function, public	berry_oct_m::berry_energy_correction (st, namespace, space, mesh, latt, e_field, vberry)
	Return the Berry electric-enthalpy correction for the active field. More...