mirror of https://gitlab.com/QEF/q-e.git
Added two checks to stop the phonon code in non implemented cases:
lraman+GGA, fpol+noncolinear git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5056 c92efa57-630b-4861-b058-cf58834340f0
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@ -41,7 +41,7 @@ SUBROUTINE phq_readin()
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USE output, ONLY : fildyn, fildvscf, fildrho
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USE disp, ONLY : nq1, nq2, nq3, iq1, iq2, iq3
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USE io_files, ONLY : tmp_dir, prefix, trimcheck
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USE noncollin_module, ONLY : i_cons
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USE noncollin_module, ONLY : i_cons, noncolin
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USE ldaU, ONLY : lda_plus_u
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USE control_flags, ONLY : iverbosity, modenum
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USE io_global, ONLY : ionode
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@ -198,6 +198,8 @@ SUBROUTINE phq_readin()
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IF (dek <= 0.d0) CALL errore ( 'phq_readin', ' Wrong dek ', 1)
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epsil = epsil .OR. lraman .OR. elop
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IF ( (lraman.OR.elop) .AND. fildrho == ' ') fildrho = 'drho'
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IF (noncolin.and.fpol) &
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CALL errore('phonon','noncolinear and fpol not programed',1)
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!
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! reads the q point (just if ldisp = .false.)
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!
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@ -64,6 +64,7 @@ subroutine phq_setup
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char_mat, name_rap, gname, name_class, ir_ram
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USE rap_point_group_is, ONLY : code_group_is, gname_is
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use phcom
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USE ramanm, ONLY : lraman, elop
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USE control_flags, ONLY : iverbosity, modenum
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USE funct, ONLY : dmxc, dmxc_spin, dmxc_nc, dft_is_gradient
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USE mp, ONLY : mp_max, mp_min
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@ -105,6 +106,11 @@ subroutine phq_setup
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call start_clock ('phq_setup')
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!
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! 0) A few checks
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!
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IF (dft_is_gradient().and.(lraman.or.elop)) call errore('phq_setup', &
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'third order derivatives not implemented with GGA', 1)
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!
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! 1) Computes the total local potential (external+scf) on the smooth grid
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!
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call set_vrs (vrs, vltot, v%of_r, kedtau, v%kin_r, nrxx, nspin, doublegrid)
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