mirror of https://gitlab.com/QEF/q-e.git
121 lines
3.7 KiB
Fortran
121 lines
3.7 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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#include "f_defs.h"
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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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USE io_global, ONLY : stdout, ionode
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USE check_stop, ONLY: time_max => max_seconds
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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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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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WRITE( stdout, '(/,5x,"Self-consistent Calculation")')
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CALL solve_linter (irr, imode0, npert (irr), drhoscf)
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WRITE( stdout, '(/,5x,"End of self-consistent calculation")')
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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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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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tcpu = get_clock ('PHONON')
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! if (tcpu > time_max) then
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! temporary disabled: 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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!
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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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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 ( ionode ) 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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