Variable lmovecell exported from pw.x. Several postprocessing codes

are not working if lmovecell is true. The phonon now stops with a message.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7076 c92efa57-630b-4861-b058-cf58834340f0

Modules/xml_io_base.f90

@@ -45,7 +45,7 @@ MODULE xml_io_base
             restart_dir, check_restartfile, check_file_exst,             &
             pp_check_file, save_history, save_print_counter,             &
             read_print_counter, set_kpoints_vars,                        &
-            write_header, write_control,                                 &
+            write_header, write_control, write_moving_cell,              &
             write_cell, write_ions, write_symmetry, write_planewaves,    &
             write_efield, write_spin, write_magnetization, write_xc,     &
 #ifdef EXX
@@ -777,6 +777,17 @@ MODULE xml_io_base
       !
     END SUBROUTINE write_cell
     !
+    SUBROUTINE write_moving_cell(lmovecell, cell_factor)
+
+    LOGICAL, INTENT(IN) :: lmovecell
+    REAL(DP), INTENT(IN) :: cell_factor
+
+    CALL iotk_write_begin( iunpun, "MOVING_CELL" )
+    CALL iotk_write_dat( iunpun, "CELL_FACTOR", cell_factor)
+    CALL iotk_write_end( iunpun, "MOVING_CELL"  )
+
+    RETURN
+    END SUBROUTINE write_moving_cell
     !------------------------------------------------------------------------
     SUBROUTINE write_ions( nsp, nat, atm, ityp, psfile, &
                            pseudo_dir, amass, tau, if_pos, dirname, pos_unit )

PH/phq_readin.f90

@@ -30,6 +30,7 @@ SUBROUTINE phq_readin()
   USE fixed_occ,     ONLY : tfixed_occ
   USE lsda_mod,      ONLY : lsda, nspin
   USE spin_orb,      ONLY : domag
+  USE cellmd,        ONLY : lmovecell
   USE printout_base, ONLY : title
   USE control_ph,    ONLY : maxter, alpha_mix, lgamma, lgamma_gamma, epsil, &
                             zue, zeu, xmldyn,       &
@@ -354,6 +355,9 @@ SUBROUTINE phq_readin()
   IF (noncolin.and.(lraman.or.elop.or.elph)) CALL errore('phq_readin', &
       'lraman, elop, or e-ph and noncolin not programed',1)
 
+  IF (lmovecell) CALL errore('phq_readin', &
+      'The phonon code is not working after vc-relax',1)
+
   IF (nproc_image /= nproc_image_file .and. .not. twfcollect)  &
      CALL errore('phq_readin',&
      'pw.x run with a different number of processors. Use wf_collect=.true.',1)

PW/pw_restart.f90

@@ -114,6 +114,7 @@ MODULE pw_restart
       USE exx,                  ONLY : x_gamma_extrapolation, nq1, nq2, nq3, &
                                        exxdiv_treatment, yukawa, ecutvcut
 #endif
+      USE cellmd,               ONLY : lmovecell, cell_factor 
 
       !
       IMPLICIT NONE
@@ -328,6 +329,7 @@ MODULE pw_restart
          !
          CALL write_cell( ibrav, symm_type, celldm, alat, &
                           at(:,1), at(:,2), at(:,3), bg(:,1), bg(:,2), bg(:,3) )
+         IF (lmovecell) CALL write_moving_cell(lmovecell, cell_factor)
          !
 !-------------------------------------------------------------------------------
 ! ... IONS
@@ -1421,6 +1423,7 @@ MODULE pw_restart
       USE printout_base, ONLY: title
       USE cell_base, ONLY : ibrav, alat, symm_type, at, bg, celldm
       USE cell_base, ONLY : tpiba, tpiba2, omega
+      USE cellmd,    ONLY : lmovecell, cell_factor
       !
       IMPLICIT NONE
       !
@@ -1524,6 +1527,12 @@ MODULE pw_restart
          !
          CALL iotk_scan_end( iunpun, "CELL" )
          !
+         CALL iotk_scan_begin( iunpun, "MOVING_CELL", found=lmovecell )
+         IF (lmovecell) THEN
+            CALL iotk_scan_dat( iunpun, "CELL_FACTOR", cell_factor)
+            CALL iotk_scan_end( iunpun, "MOVING_CELL"  )
+         END IF
+         !
          CALL iotk_close_read( iunpun )
          !
       END IF
@@ -1537,6 +1546,12 @@ MODULE pw_restart
       CALL mp_bcast( omega,     ionode_id, intra_image_comm )
       CALL mp_bcast( at,        ionode_id, intra_image_comm )
       CALL mp_bcast( bg,        ionode_id, intra_image_comm )
+      CALL mp_bcast( lmovecell, ionode_id, intra_image_comm )
+      IF (lmovecell) THEN
+         CALL mp_bcast( cell_factor,  ionode_id, intra_image_comm )
+      ELSE
+         cell_factor=1.0_DP
+      END IF
       !
       title = ' '
       !

PW/read_file.f90

@@ -135,7 +135,7 @@ SUBROUTINE read_file()
   END IF
   !
   if (cell_factor == 0.d0) cell_factor = 1.D0
-  lmovecell = .FALSE.
+!  lmovecell = .FALSE.
   !
   ! ... allocate memory for eigenvalues and weights (read from file)
   !