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
This commit is contained in:
dalcorso 2008-07-21 08:47:43 +00:00
parent adf67780e5
commit 0233b050f4
2 changed files with 9 additions and 1 deletions

View File

@ -41,7 +41,7 @@ SUBROUTINE phq_readin()
USE output, ONLY : fildyn, fildvscf, fildrho
USE disp, ONLY : nq1, nq2, nq3, iq1, iq2, iq3
USE io_files, ONLY : tmp_dir, prefix, trimcheck
USE noncollin_module, ONLY : i_cons
USE noncollin_module, ONLY : i_cons, noncolin
USE ldaU, ONLY : lda_plus_u
USE control_flags, ONLY : iverbosity, modenum
USE io_global, ONLY : ionode
@ -198,6 +198,8 @@ SUBROUTINE phq_readin()
IF (dek <= 0.d0) CALL errore ( 'phq_readin', ' Wrong dek ', 1)
epsil = epsil .OR. lraman .OR. elop
IF ( (lraman.OR.elop) .AND. fildrho == ' ') fildrho = 'drho'
IF (noncolin.and.fpol) &
CALL errore('phonon','noncolinear and fpol not programed',1)
!
! reads the q point (just if ldisp = .false.)
!

View File

@ -64,6 +64,7 @@ subroutine phq_setup
char_mat, name_rap, gname, name_class, ir_ram
USE rap_point_group_is, ONLY : code_group_is, gname_is
use phcom
USE ramanm, ONLY : lraman, elop
USE control_flags, ONLY : iverbosity, modenum
USE funct, ONLY : dmxc, dmxc_spin, dmxc_nc, dft_is_gradient
USE mp, ONLY : mp_max, mp_min
@ -105,6 +106,11 @@ subroutine phq_setup
call start_clock ('phq_setup')
!
! 0) A few checks
!
IF (dft_is_gradient().and.(lraman.or.elop)) call errore('phq_setup', &
'third order derivatives not implemented with GGA', 1)
!
! 1) Computes the total local potential (external+scf) on the smooth grid
!
call set_vrs (vrs, vltot, v%of_r, kedtau, v%kin_r, nrxx, nspin, doublegrid)