mirror of https://gitlab.com/QEF/q-e.git
133 lines
3.9 KiB
Fortran
133 lines
3.9 KiB
Fortran
!
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! Copyright (C) 2001 PWSCF 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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!-----------------------------------------------------------------------
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subroutine phqscf
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!-----------------------------------------------------------------------
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!
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! This subroutine is the main driver of the self consistent cycle
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! which gives as output the change of the wavefunctions and the
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! change of the self-consistent potential due to a phonon of
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! a fixed q or to an electric field.
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!
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#include "machine.h"
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USE io_global, ONLY : stdout
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use pwcom
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USE kinds, only : DP
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use phcom
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implicit none
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integer :: irr, irr1, irrc, imode0
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! counter on the representations
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! counter on the representations
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! number of representation computed
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! counter on the modes
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real(kind=DP) :: tcpu, get_clock
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! timing variables
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logical :: exst
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! used to test the recover file
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external get_clock
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! the change of density due to perturbations
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complex(kind=DP), allocatable :: drhoscf (:,:,:)
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call start_clock ('phqscf')
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!
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! For each irreducible representation we compute the change
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! of the wavefunctions
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!
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irrc = 0
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if (irr0 < 0) then
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irr0 = 0
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iter0= 0
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endif
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allocate (drhoscf( nrxx , nspin, npertx))
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do irr = 1, nirr
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if ( (comp_irr (irr) == 1) .and. (done_irr (irr) == 0) ) then
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irrc = irrc + 1
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imode0 = 0
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do irr1 = 1, irr - 1
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imode0 = imode0 + npert (irr1)
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enddo
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if (npert (irr) == 1) then
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WRITE( stdout, '(//,5x,"Representation #", i3," mode # ",i3)') &
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irr, imode0 + 1
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else
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WRITE( stdout, '(//,5x,"Representation #", i3," modes # ",4i3)') &
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irr, (imode0+irr1, irr1=1,npert(irr))
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endif
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!
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! then for this irreducible representation we solve the linear system
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!
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call solve_linter (irr, imode0, npert (irr), drhoscf)
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!
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! Add the contribution of this mode to the dynamical matrix
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!
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if (convt) then
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call drhodv (imode0, npert (irr), drhoscf)
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!
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! add the contribution of the modes imode0+1 -> imode+npe
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! to the effective charges Z(Us,E) (Us=scf,E=bare)
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!
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if (zue) call add_zstar_ue (imode0, npert (irr) )
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if (zue.and. okvan) call add_zstar_ue_us(imode0, npert (irr) )
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endif
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if (convt) then
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WRITE( stdout, '(/,5x,"Convergence has been achieved ")')
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done_irr (irr) = 1
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iter0 = 0
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else
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WRITE( stdout, '(/,5x,"No convergence has been achieved ")')
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call stop_ph (.false.)
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endif
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!
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! We test here if we have done the appropriate number of
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! representation
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!
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call seqopn (iunrec, 'recover', 'unformatted', exst)
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if (okvan) write (iunrec) int1, int2
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write(iunrec) dyn, dyn00, epsilon, zstareu, zstarue, zstareu0, zstarue0
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write(iunrec) irr, 0, convt, done_irr, comp_irr, ifat
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close (unit = iunrec, status = 'keep')
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tcpu = get_clock ('PHONON')
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if (tcpu > 1000000000) then
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!
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! if (tcpu.gt.time_max) then
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! temporary fix: recover does not work if program stop here
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!
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WRITE( stdout, '(/,5x,"Stopping for time limit ",2f10.0)') &
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tcpu, time_max
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call stop_ph (.false.)
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endif
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if (irrc >= maxirr) then
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WRITE( stdout, '(/,5x,"Stopping at Representation #",i6)') irr
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#ifdef DEBUG
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if (me /= 1 .or. mypool /= 1) close (6)
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#endif
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call stop_ph (.false.)
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endif
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endif
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enddo
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deallocate (drhoscf)
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call stop_clock ('phqscf')
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return
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end subroutine phqscf
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