mirror of https://gitlab.com/QEF/q-e.git
81 lines
2.1 KiB
Fortran
81 lines
2.1 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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!-----------------------------------------------------------------------
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SUBROUTINE gen_dwfc (isw_sl)
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!-----------------------------------------------------------------------
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!
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! Calculates and writes | d/du(0) psi(k+q) >
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!
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! Several cases are possible:
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! isw_sl = 1 : it calculates | d/du(q) psi_k >
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! isw_sl = 2 : it calculates | d/du(0) psi_k+q >
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! isw_sl = 3,4 : it calculates | d/du(0) psi_k >
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!
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USE io_global, ONLY : stdout, ionode
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USE pwcom
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USE phcom
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USE d3com
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!
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IMPLICIT NONE
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!
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INTEGER isw_sl, nirr_x, irr, irr1, imode0
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! switch
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! the number of irreducible representation
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! counter on the representations
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! counter on the representations
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! counter on the modes
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INTEGER, POINTER :: npert_x (:)
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! the number of perturbations per IR
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IF (isw_sl.EQ.1) THEN
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nirr_x = nirr
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npert_x => npert
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ELSE
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nirr_x = nirrg0
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npert_x => npertg0
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ENDIF
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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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DO irr = 1, nirr_x
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imode0 = 0
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DO irr1 = 1, irr - 1
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imode0 = imode0 + npert_x (irr1)
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ENDDO
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IF (npert_x (irr) .EQ.1) THEN
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WRITE( stdout, '(//,5x,"Representation #", i3, &
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& " mode # ",i3)') irr, imode0 + 1
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ELSE
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WRITE( stdout, '(//,5x,"Representation #", i3, &
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& " modes # ",3i3)') irr, (imode0 + irr1, irr1 = &
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& 1, npert_x (irr) )
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ENDIF
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CALL solve_linter_d3 (irr, imode0, npert_x (irr), isw_sl)
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ENDDO
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!
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! Writes FermiEnergy shift on a file
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!
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IF ( ionode ) THEN
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!
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IF (isw_sl.EQ.3.AND.degauss.NE.0.d0) THEN
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REWIND (unit = iuef)
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WRITE (iuef) ef_sh
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ENDIF
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!
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END IF
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!
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! closes and opens some units --useful in case of interrupted run--
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!
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CALL close_open (isw_sl)
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RETURN
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END SUBROUTINE gen_dwfc
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