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! Copyright (C) 1996-2016 The SIESTA group
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! This file is distributed under the terms of the
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! GNU General Public License: see COPYING in the top directory
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! or http://www.gnu.org/copyleft/gpl.txt .
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! See Docs/Contributors.txt for a list of contributors.
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! Contains data structures and routines to deal with the kpoint-grid
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! for the self-consistent calculation
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! Other uses (bands, optical, polarization) have their own structures.
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use precision, only : dp
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public :: setup_kpoint_scf
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logical, save :: gamma_scf
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type(kpoint_t), save :: kpoints_scf
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subroutine setup_kpoint_scf( ucell )
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use parallel, only: Node
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use siesta_options, only: writek
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use m_spin, only: TrSym
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real(dp), intent(in) :: ucell(3,3)
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call kpoint_read(kpoints_scf, '', ucell, TrSym)
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gamma_scf = (kpoints_scf%N == 1 .and. &
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dot_product(kpoints_scf%k(:,1),kpoints_scf%k(:,1)) < 1.0e-20_dp)
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! Quick-return if non-IO
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if ( Node /= 0 ) return
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call kpoint_write_stdout(kpoints_scf, all=writek)
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call kpoint_write_xml(kpoints_scf)
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call kpoint_write_file(kpoints_scf, 'KP')
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end subroutine setup_kpoint_scf
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end module kpoint_scf_m
added
removed
Src/kpoint_scf.F90
