mirror of https://gitlab.com/QEF/q-e.git
113 lines
3.3 KiB
Fortran
113 lines
3.3 KiB
Fortran
!
|
|
! Copyright (C) 2001-2013 Quantum ESPRESSO group
|
|
! This file is distributed under the terms of the
|
|
! GNU General Public License. See the file `License'
|
|
! in the root directory of the present distribution,
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
!
|
|
!
|
|
!-----------------------------------------------------------------------
|
|
SUBROUTINE non_scf_ph ( )
|
|
!-----------------------------------------------------------------------
|
|
!! Diagonalization of the KS hamiltonian in the non-scf case.
|
|
!
|
|
USE kinds, ONLY : DP
|
|
USE bp, ONLY : lelfield, lberry, lorbm
|
|
USE check_stop, ONLY : stopped_by_user
|
|
USE control_flags, ONLY : io_level, conv_elec, lbands
|
|
USE ener, ONLY : ef
|
|
USE io_global, ONLY : stdout, ionode
|
|
USE io_files, ONLY : iunwfc, nwordwfc, iunefield
|
|
USE buffers, ONLY : save_buffer
|
|
USE klist, ONLY : xk, wk, nks, nkstot
|
|
USE lsda_mod, ONLY : lsda, nspin
|
|
USE wvfct, ONLY : nbnd, et, npwx
|
|
USE wavefunctions, ONLY : evc
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
! ... local variables
|
|
!
|
|
INTEGER :: iter, i
|
|
REAL(DP), EXTERNAL :: get_clock
|
|
!
|
|
!
|
|
CALL start_clock( 'electrons' )
|
|
iter = 1
|
|
!
|
|
WRITE( stdout, 9002 )
|
|
FLUSH( stdout )
|
|
!
|
|
IF ( lelfield) THEN
|
|
!
|
|
CALL c_bands_efield ( iter )
|
|
!
|
|
ELSE
|
|
!
|
|
CALL c_bands_nscf_ph ( )
|
|
!
|
|
END IF
|
|
!
|
|
! ... check if calculation was stopped in c_bands
|
|
!
|
|
IF ( stopped_by_user ) THEN
|
|
conv_elec=.FALSE.
|
|
RETURN
|
|
END IF
|
|
!
|
|
! ... xk, wk, isk, et, wg are distributed across pools;
|
|
! ... the first node has a complete copy of xk, wk, isk,
|
|
! ... while eigenvalues et and weights wg must be
|
|
! ... explicitly collected to the first node
|
|
! ... this is done here for et, in weights () for wg
|
|
!
|
|
CALL poolrecover( et, nbnd, nkstot, nks )
|
|
!
|
|
! ... calculate weights of Kohn-Sham orbitals (only weights, not Ef,
|
|
! ... for a "bands" calculation where Ef is read from data file)
|
|
! ... may be needed in further calculations such as phonon
|
|
!
|
|
IF ( lbands ) THEN
|
|
CALL weights_only ( )
|
|
ELSE
|
|
CALL weights ( )
|
|
END IF
|
|
!
|
|
! ... Note that if you want to use more k-points for the phonon
|
|
! ... calculation then those needed for self-consistency, you can,
|
|
! ... by performing a scf with less k-points, followed by a non-scf
|
|
! ... one with additional k-points, whose weight on input is set to zero
|
|
!
|
|
WRITE( stdout, 9000 ) get_clock( 'PWSCF' )
|
|
!
|
|
WRITE( stdout, 9102 )
|
|
!
|
|
! ... write band eigenvalues (conv_elec is used in print_ks_energies)
|
|
!
|
|
conv_elec = .true.
|
|
CALL print_ks_energies ( )
|
|
!
|
|
! ... save converged wfc if they have not been written previously
|
|
! ... FIXME: it shouldn't be necessary to do this here
|
|
!
|
|
IF ( nks == 1 .AND. (io_level < 2) .AND. (io_level > -1) ) &
|
|
CALL save_buffer ( evc, nwordwfc, iunwfc, nks )
|
|
!
|
|
! ... do a Berry phase polarization calculation if required
|
|
!
|
|
IF ( lberry ) CALL c_phase()
|
|
!
|
|
! ... do an orbital magnetization (Kubo terms) calculation
|
|
!
|
|
IF ( lorbm ) CALL orbm_kubo()
|
|
!
|
|
CALL stop_clock( 'electrons' )
|
|
!
|
|
9000 FORMAT(/' total cpu time spent up to now is ',F10.1,' secs' )
|
|
9002 FORMAT(/' Band Structure Calculation' )
|
|
9102 FORMAT(/' End of band structure calculation' )
|
|
!
|
|
END SUBROUTINE non_scf_ph
|
|
|
|
|