mirror of https://gitlab.com/QEF/q-e.git
97 lines
2.9 KiB
Fortran
97 lines
2.9 KiB
Fortran
!
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! Copyright (C) 2001-2007 Quantum-ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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#include "f_defs.h"
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!
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!-----------------------------------------------------------------------
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SUBROUTINE non_scf (ik_)
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!-----------------------------------------------------------------------
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!
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! ... diagonalization of the KS hamiltonian in the non-scf case
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!
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USE kinds, ONLY : DP
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USE bp, ONLY : lelfield, lberry
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USE control_flags, ONLY : lbands, io_level
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USE ener, ONLY : ef
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USE io_global, ONLY : stdout, ionode
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USE io_files, ONLY : iunwfc, nwordwfc, iunefield
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USE buffers, ONLY : save_buffer
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USE klist, ONLY : xk, wk, nks, nkstot
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USE lsda_mod, ONLY : lsda, nspin
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USE wvfct, ONLY : nbnd, et, npwx
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USE wavefunctions_module, ONLY : evc
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT (in) :: ik_
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!
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! ... local variables
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!
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INTEGER :: iter = 1, i, ik
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REAL(DP) :: dr2 = 0.d0
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REAL(DP), EXTERNAL :: get_clock
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!
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!
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CALL start_clock( 'electrons' )
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!
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WRITE( stdout, 9002 )
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!
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CALL flush_unit( stdout )
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!
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IF ( lelfield) THEN
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!
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CALL c_bands_efield ( iter, ik_, dr2 )
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!
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ELSE
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!
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CALL c_bands_nscf ( ik_ )
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!
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END IF
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!
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! ... xk, wk, isk, et, wg are distributed across pools;
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! ... the first node has a complete copy of xk, wk, isk,
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! ... while eigenvalues et and weights wg must be
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! ... explicitly collected to the first node
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! ... this is done here for et, in weights () for wg
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!
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CALL poolrecover( et, nbnd, nkstot, nks )
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!
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! ... calculate weights of Kohn-Sham orbitals
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! ... may be needed in further calculations such as phonon
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!
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IF ( .NOT. lbands ) CALL weights ( )
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!
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! ... Note that if you want to use more k-points for the phonon
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! ... calculation then those needed for self-consistency, you can,
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! ... by performing a scf with less k-points, followed by a non-scf
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! ... one with additional k-points, whose weight on input is set to zero
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!
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WRITE( stdout, 9000 ) get_clock( 'PWSCF' )
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!
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WRITE( stdout, 9102 )
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!
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! ... write band eigenvalues
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!
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CALL print_ks_energies ( )
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!
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! ... save converged wfc if they have not been written previously
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!
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IF ( nks == 1 .AND. (io_level < 2) .AND. (io_level > -1) ) &
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CALL save_buffer ( evc, nwordwfc, iunwfc, nks )
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!
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! ... do a Berry phase polarization calculation if required
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!
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IF ( lberry ) CALL c_phase()
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!
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CALL stop_clock( 'electrons' )
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!
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9000 FORMAT(/' total cpu time spent up to now is ',F9.2,' secs' )
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9002 FORMAT(/' Band Structure Calculation' )
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9102 FORMAT(/' End of band structure calculation' )
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!
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END SUBROUTINE non_scf
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