PWscf in "driver" mode with i-Pi wasn't working with k-points and wasn't

honoring options for interpolation - Thanks to Przemyslaw Juda git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14037 c92efa57-630b-4861-b058-cf58834340f0
QEF · Dec 10, 2017 · 4dbab2d · 4dbab2d
1 parent 425d2a1
commit 4dbab2d
Show file tree

Hide file tree

Showing 6 changed files with 69 additions and 39 deletions.
diff --git a/Doc/release-notes b/Doc/release-notes
@@ -10,8 +10,12 @@ New in 6.2.1 version:
 
 Problems fixed in 6.2.1 version:
 
+  * PWscf in "driver" mode with i-Pi wasn't working with k-points and
+    wasn't honoring options for interpolation - fixed by Przemyslaw Juda
+    (r14037)
+
   * Restart in phonon wasn't working with tetrahedra (r14029)
-    and for USPP/PAW at q != 0 (r14034)
+    and for USPP/PAW at q != 0 (r14034-14036)
 
   * QM-MM interface with LAMMPS was broken in v.6.2 (r14006-14008)
 
@@ -39,7 +43,9 @@ Problems fixed in 6.2.1 version:
 
 Known problems in 6.2.1 version:
 
-  * QM-MM not yet working
+  * pw2bgw.x not working
+
+  * QM-MM not yet working; COUPLE interface not aligned with new parallelism
 
   * New format for charge density no longer allows to perform a non-scf
     calculation with k-points starting from a scf calculation at Gamma

diff --git a/Modules/read_input.f90 b/Modules/read_input.f90
@@ -37,15 +37,15 @@ SUBROUTINE read_input_file ( prog, input_file_ )
      !
      IMPLICIT NONE
      !
-     CHARACTER(LEN=2), INTENT (IN) :: prog
+     CHARACTER(LEN=*), INTENT (IN) :: prog
      CHARACTER(LEN=*), INTENT (IN) :: input_file_
      !
      CHARACTER(LEN=iotk_attlenx) :: attr
      LOGICAL :: xmlinput
      INTEGER :: ierr
      !
      IF ( ionode ) THEN
-        IF ( prog == 'CP' ) CALL xml_input_dump()
+        IF ( prog(1:2) == 'CP' ) CALL xml_input_dump()
         ierr = open_input_file( input_file_, xmlinput, attr) 
      END IF
      !
@@ -67,9 +67,9 @@ SUBROUTINE read_input_file ( prog, input_file_ )
         !
         CALL read_namelists( prog, qestdin )
         !
-        ! ... Read CARDS 
+        ! ... Read CARDS (requires in input only first two letters of prog)
         !
-        CALL read_cards ( prog, qestdin )
+        CALL read_cards ( prog(1:2), qestdin )
         !
      END IF
      IF ( ionode) ierr = close_input_file( )

diff --git a/Modules/read_namelists.f90 b/Modules/read_namelists.f90
@@ -1804,7 +1804,7 @@ SUBROUTINE fixval( prog )
      !=----------------------------------------------------------------------=!
      !
      !-----------------------------------------------------------------------
-     SUBROUTINE read_namelists( prog, unit )
+     SUBROUTINE read_namelists( prog_, unit )
        !-----------------------------------------------------------------------
        !
        !  this routine reads data from standard input and puts them into
@@ -1822,17 +1822,17 @@ SUBROUTINE read_namelists( prog, unit )
        !
        ! ... declare variables
        !
-       CHARACTER(LEN=2) :: prog   ! ... specify the calling program
-                                  !     prog = 'PW'  pwscf
-                                  !     prog = 'CP'  cpr
-       !
+       CHARACTER(LEN=*) :: prog_  ! specifies the calling program, allowed:
+                                  !     prog = 'PW'     pwscf
+                                  !     prog = 'CP'     cp
+                                  !     prog = 'PW+iPi' pwscf + i-Pi
        !
        INTEGER, INTENT(IN), optional :: unit
        !
        ! ... declare other variables
        !
+       CHARACTER(LEN=2) :: prog
        INTEGER :: ios
-       !
        INTEGER :: unit_loc=5
        !
        ! ... end of declarations
@@ -1841,25 +1841,23 @@ SUBROUTINE read_namelists( prog, unit )
        !
        IF(PRESENT(unit)) unit_loc = unit
        !
+       prog = prog_(1:2) ! Allowed: 'PW' or 'CP'
        IF( prog /= 'PW' .AND. prog /= 'CP' ) &
           CALL errore( ' read_namelists ', ' unknown calling program ', 1 )
        !
        ! ... default settings for all namelists
        !
-       IF( prog == 'PW' .OR. prog == 'CP') THEN
-         CALL control_defaults( prog )
-         CALL system_defaults( prog )
-         CALL electrons_defaults( prog )
-         CALL ions_defaults( prog )
-         CALL cell_defaults( prog )
-       ENDIF
+       CALL control_defaults( prog )
+       CALL system_defaults( prog )
+       CALL electrons_defaults( prog )
+       CALL ions_defaults( prog )
+       CALL cell_defaults( prog )
        !
        ! ... Here start reading standard input file
        !
        !
        ! ... CONTROL namelist
        !
-       IF(prog == 'PW' .OR. prog == 'CP' ) THEN
        ios = 0
        IF( ionode ) THEN
           READ( unit_loc, control, iostat = ios )
@@ -1897,22 +1895,17 @@ SUBROUTINE read_namelists( prog, unit )
        CALL electrons_bcast( )
        CALL electrons_checkin( prog )
        !
-       ! ... IONS namelist
+       ! ... IONS namelist - must be read only if ionic motion is expected,
+       ! ...                 or if code called by i-Pi via run_driver
        !
        ios = 0
        IF ( ionode ) THEN
-          !
-          IF ( TRIM( calculation ) == 'relax'    .OR. &
-               TRIM( calculation ) == 'md'       .OR. &
-               TRIM( calculation ) == 'vc-relax' .OR. &
-               TRIM( calculation ) == 'vc-md'    .OR. &
-               TRIM( calculation ) == 'cp'       .OR. &
-               TRIM( calculation ) == 'vc-cp'    .OR. &
-               TRIM( calculation ) == 'smd'      .OR. &
-               TRIM( calculation ) == 'cp-wf-nscf' .OR. &
-               TRIM( calculation ) == 'vc-cp-wf'   .OR. &
-               TRIM( calculation ) == 'cp-wf' ) READ( unit_loc, ions, iostat = ios )
-
+          IF ( ( TRIM( calculation ) /= 'scf'   .AND. &
+                 TRIM( calculation ) /= 'nscf'  .AND. &
+                 TRIM( calculation ) /= 'bands' ) .OR. &
+               ( TRIM( prog_ ) == 'PW+iPi' ) ) THEN
+             READ( unit_loc, ions, iostat = ios )
+          END IF
        END IF
        CALL check_namelist_read(ios, unit_loc, "ions")
        !
@@ -1976,8 +1969,6 @@ SUBROUTINE read_namelists( prog, unit )
        CALL wannier_ac_bcast()
        CALL wannier_ac_checkin( prog )
        !
-       ENDIF
-       !
        RETURN
        !
      END SUBROUTINE read_namelists

diff --git a/PW/src/pwscf.f90 b/PW/src/pwscf.f90
@@ -76,7 +76,7 @@ PROGRAM pwscf
      !
   ELSE
      !
-     CALL read_input_file ('PW', input_file_ )
+     CALL read_input_file ('PW+iPi', input_file_ )
      CALL run_driver ( srvaddress, exit_status )
      !
   END IF

diff --git a/PW/src/run_driver.f90 b/PW/src/run_driver.f90
@@ -24,6 +24,7 @@ SUBROUTINE run_driver ( srvaddress, exit_status )
   USE ener,             ONLY : etot
   USE f90sockets,       ONLY : readbuffer, writebuffer
   USE extrapolation,    ONLY : update_file, update_pot
+  USE io_files,         ONLY : iunupdate, nd_nmbr, prefix, tmp_dir, wfc_dir, delete_if_present, seqopn
   !
   IMPLICIT NONE
   INTEGER, INTENT(OUT) :: exit_status
@@ -184,7 +185,7 @@ SUBROUTINE driver_init()
        ! ... see lgreset below
        !
        IF ( ionode ) write(*,*) " @ DRIVER MODE: Resetting scf history "
-       CALL close_files(.TRUE.)
+       CALL reset_history_for_extrapolation()
     END IF
     !
     rid_old = rid
@@ -340,7 +341,7 @@ SUBROUTINE initialize_g_vectors()
     ! ... Reset the history
     !
     CALL clean_pw( .FALSE. )
-    IF ( .NOT. firststep) CALL close_files(.TRUE.)
+    IF ( .NOT. firststep) CALL reset_history_for_extrapolation()
     !
     CALL init_run()
     !
@@ -355,6 +356,38 @@ SUBROUTINE initialize_g_vectors()
     !
   END SUBROUTINE initialize_g_vectors
   !
+  SUBROUTINE reset_history_for_extrapolation()
+    !
+    ! ... Resets history of wavefunction and rho as if the
+    ! ... previous step was the first one in the calculation.
+    ! ... To this end, files with rho and wfc from previous steps
+    ! ... must be deleted, and iunupdate unit wiped. The latter
+    ! ... is achieved by deleting the file and recreating it using
+    ! ... update_file() routine.
+    !
+    IMPLICIT NONE
+    LOGICAL :: exst
+    !
+    ! ... Delete history files, names correspond to the ones
+    ! ... in the update_pot() routine.
+    !
+    CALL delete_if_present(TRIM( wfc_dir ) // TRIM( prefix ) // '.oldwfc' // nd_nmbr)
+    CALL delete_if_present(TRIM( wfc_dir ) // TRIM( prefix ) // '.old2wfc' // nd_nmbr)
+    IF ( ionode ) THEN
+       CALL delete_if_present(TRIM( tmp_dir ) // TRIM( prefix ) // '.save/' // 'charge-density.old.dat')
+       CALL delete_if_present(TRIM( tmp_dir ) // TRIM( prefix ) // '.save/' // 'charge-density.old2.dat')
+       !
+       ! ... The easiest way to wipe the iunupdate unit, is to delete it
+       ! ... and run update_file(), which will recreate the file
+       !
+       CALL seqopn( iunupdate, 'update', 'FORMATTED', exst )
+       CLOSE(UNIT=iunupdate, STATUS='DELETE')
+    END IF
+    !
+    CALL update_file()
+    !
+  END SUBROUTINE
+!
 END SUBROUTINE run_driver
 
 FUNCTION get_server_address ( command_line ) RESULT ( srvaddress )

diff --git a/dev-tools/release.sh b/dev-tools/release.sh
@@ -1,7 +1,7 @@
 #!/bin/sh -x
 
 version=6.2.1
-revision=14034
+revision=14035
 user=giannozz
 tempdir=$HOME/tempdir