one more routine that should be not PH specific moved to LR_Modules

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12022 c92efa57-630b-4861-b058-cf58834340f0

LR_Modules/run_nscf.f90

@@ -0,0 +1,125 @@
+!
+! Copyright (C) 2009 Quantum ESPRESSO group
+! This file is distributed under the terms of the
+! GNU General Public License. See the file `License'
+! in the root directory of the present distribution,
+! or http://www.gnu.org/copyleft/gpl.txt .
+!
+!-----------------------------------------------------------------------
+SUBROUTINE run_nscf(do_band, iq)
+  !-----------------------------------------------------------------------
+  !
+  ! ... This is the main driver of the pwscf program called from the
+  ! ... phonon code.
+  !
+  !
+  USE control_flags,   ONLY : conv_ions, twfcollect
+  USE basis,           ONLY : starting_wfc, starting_pot, startingconfig
+  USE io_files,        ONLY : prefix, tmp_dir, wfc_dir, seqopn
+  USE lsda_mod,        ONLY : nspin
+  USE control_flags,   ONLY : restart
+  USE check_stop,      ONLY : check_stop_now
+  USE fft_base,        ONLY : dffts
+  USE modes,           ONLY : minus_q, nsymq, invsymq
+  USE disp,            ONLY : lgamma_iq
+  USE qpoint,          ONLY : xq
+  USE control_ph,      ONLY : reduce_io, recover, tmp_dir_phq, &
+                              ext_restart, bands_computed, newgrid, qplot, &
+                              only_wfc
+  USE io_global,       ONLY : stdout
+  USE save_ph,         ONLY : tmp_dir_save
+  !
+  USE grid_irr_iq,     ONLY : done_bands
+  USE acfdtest,        ONLY : acfdt_is_active, acfdt_num_der, ir_point, delta_vrs
+  USE scf,             ONLY : vrs
+  USE mp_bands,        ONLY : ntask_groups
+
+ !
+  IMPLICIT NONE
+  !
+  LOGICAL, INTENT(IN) :: do_band
+  INTEGER, INTENT(IN) :: iq
+  !
+  LOGICAL :: exst
+  !
+  CALL start_clock( 'PWSCF' )
+  !
+  IF (done_bands(iq)) THEN
+     WRITE (stdout,'(/,5x,"Bands found: reading from ",a)') TRIM(tmp_dir_phq)
+     CALL clean_pw( .TRUE. )
+     CALL close_files(.true.)
+     wfc_dir=tmp_dir_phq
+     tmp_dir=tmp_dir_phq
+     CALL read_file()
+     IF (.NOT.lgamma_iq(iq).OR.(qplot.AND.iq>1)) CALL &
+                                  set_small_group_of_q(nsymq,invsymq,minus_q)
+     RETURN
+  ENDIF
+  !
+  CALL clean_pw( .FALSE. )
+  !
+  CALL close_files(.true.)
+  !
+  ! From now on, work only on the _ph virtual directory
+  !
+  wfc_dir=tmp_dir_phq
+  tmp_dir=tmp_dir_phq
+  ! ... Setting the values for the nscf run
+  !
+  startingconfig    = 'input'
+  starting_pot      = 'file'
+  starting_wfc      = 'atomic'
+  restart = ext_restart
+  conv_ions=.true.
+  !
+  CALL setup_nscf ( newgrid, xq )
+  CALL init_run()
+!!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!!
+  IF (acfdt_is_active) THEN
+    ! ACFDT mumerical derivative test: modify the potential
+    IF (acfdt_num_der) vrs(ir_point,1)=vrs(ir_point,1) + delta_vrs
+  ENDIF
+!!!!!!!!!!!!!!!!!!!!!!!!END OF ACFDT TEST !!!!!!!!!!!!!!!!
+!
+  IF (do_band) CALL non_scf ( )
+
+
+  IF ( check_stop_now() ) THEN
+!
+!  In this case the code stops inside the band calculation. Save the
+!  files and stop the pwscf run
+!
+     CALL punch( 'config' )
+     CALL stop_run( -1 )
+     CALL do_stop( 1 )
+  ENDIF
+
+  !
+  IF (.NOT.reduce_io.and.do_band) THEN
+!
+!  If only_wfc flag is true, we use the same twfcollect as in the pw.x
+!  calculation.
+!
+     IF (.NOT. only_wfc) twfcollect=.FALSE.
+     CALL punch( 'all' )
+  ENDIF
+  !
+  CALL seqopn( 4, 'restart', 'UNFORMATTED', exst )
+  CLOSE( UNIT = 4, STATUS = 'DELETE' )
+  ext_restart=.FALSE.
+  !
+  CALL close_files(.true.)
+  !
+
+  bands_computed=.TRUE.
+  !
+  !  PWscf has run with task groups if available, but in the phonon 
+  !  they are not used, apart in particular points, where they are
+  !  activated.
+  !
+  IF (ntask_groups > 1) dffts%have_task_groups=.FALSE.
+  !
+  CALL stop_clock( 'PWSCF' )
+  !
+  RETURN
+END SUBROUTINE run_nscf