Keeps symmetry information about a specific k-point. More...

Data Fields
logical	apply_symmetry = .FALSE.

integer	nwght = -1

integer	nwred = -1

real(kind=dp), dimension(:, :), pointer	xkp => NULL()

real(kind=dp), dimension(:, :, :), pointer	rot => NULL()

integer, dimension(:), pointer	rotp => NULL()

integer, dimension(:, :), pointer	f0 => NULL()

integer, dimension(:, :, :), pointer	fcell => NULL()

integer, dimension(:, :, :), pointer	fcell_gauge => NULL()

integer, dimension(:), pointer	phase_mode => NULL()

real(kind=dp), dimension(:, :), pointer	kgphase => NULL()

Detailed Description

Keeps symmetry information about a specific k-point.

Parameters

apply_symmetry	...
nwght	kpoint multiplicity
xkp	kpoint coordinates
rot	rotation matrices
f0	atom permutation
fcell	atom cell shifts generated by the symmetry operation
fcell_gauge	atom cell shifts in CP2K's internal PBC gauge
phase_mode	Bloch phase direction selected from overlap covariance
kgphase	atom Bloch gauge from reciprocal-lattice folding of the mapped k-point

Author: JGH

Definition at line 123 of file kpoint_types.F.

Field Documentation

◆ apply_symmetry

logical kpoint_types::kpoint_sym_type::apply_symmetry = .FALSE.

Definition at line 124 of file kpoint_types.F.

◆ nwght

integer kpoint_types::kpoint_sym_type::nwght = -1

Definition at line 125 of file kpoint_types.F.

◆ nwred

integer kpoint_types::kpoint_sym_type::nwred = -1

Definition at line 126 of file kpoint_types.F.

◆ xkp

real(kind=dp), dimension(:, :), pointer kpoint_types::kpoint_sym_type::xkp => NULL()

Definition at line 127 of file kpoint_types.F.

◆ rot

real(kind=dp), dimension(:, :, :), pointer kpoint_types::kpoint_sym_type::rot => NULL()

Definition at line 128 of file kpoint_types.F.

◆ rotp

integer, dimension(:), pointer kpoint_types::kpoint_sym_type::rotp => NULL()

Definition at line 129 of file kpoint_types.F.

◆ f0

integer, dimension(:, :), pointer kpoint_types::kpoint_sym_type::f0 => NULL()

Definition at line 130 of file kpoint_types.F.

◆ fcell

integer, dimension(:, :, :), pointer kpoint_types::kpoint_sym_type::fcell => NULL()

Definition at line 131 of file kpoint_types.F.

◆ fcell_gauge

integer, dimension(:, :, :), pointer kpoint_types::kpoint_sym_type::fcell_gauge => NULL()

Definition at line 132 of file kpoint_types.F.

◆ phase_mode

integer, dimension(:), pointer kpoint_types::kpoint_sym_type::phase_mode => NULL()

Definition at line 133 of file kpoint_types.F.

◆ kgphase

real(kind=dp), dimension(:, :), pointer kpoint_types::kpoint_sym_type::kgphase => NULL()

Definition at line 134 of file kpoint_types.F.

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

kpoint_types.F

Data Fields