Merge branch 'checksym' into 'develop'

Checksym

See merge request QEF/q-e!1152

PP/src/vasp_xml_module.f90

@@ -102,7 +102,6 @@ SUBROUTINE readxmlfile_vasp(iexch,icorr,igcx,igcc,inlc,ierr)
   USE klist,                ONLY : nkstot, nks, xk, wk
   USE lsda_mod,             ONLY : lsda, nspin, current_spin, isk
   USE wvfct,                ONLY : nbnd, nbndx, et, wg
-  USE symm_base,            ONLY : irt, d1, d2, d3, checkallsym, nsym
   USE extfield,             ONLY : forcefield, tefield, gate, forcegate
   USE cellmd,               ONLY : cell_factor, lmovecell
   USE fft_base,             ONLY : dfftp
@@ -916,7 +915,6 @@ END SUBROUTINE vasp_init_vars_from_schema
     USE constants,        ONLY : e2
     USE cell_base,        ONLY : at, bg, alat, omega, cell_base_init
     USE ions_base,        ONLY : nat, nsp
-    USE symm_base,        ONLY : nsym
     USE gvect,            ONLY : ngm_g, ecutrho
     USE fft_base,         ONLY : dfftp
     USE gvecs,            ONLY : ngms_g, dual
@@ -1001,7 +999,6 @@ END SUBROUTINE vasp_init_vars_from_schema
     USE constants,        ONLY : e2, ANGSTROM_AU 
     USE cell_base,        ONLY : at, alat, omega
     USE ions_base,        ONLY : nat, nsp, ityp, tau, zv, atm
-    USE symm_base,        ONLY : nsym
     USE gvect,            ONLY : ngm_g, ecutrho
     USE fft_base,         ONLY : dfftp
     USE gvecs,            ONLY : ngms_g, dual
@@ -1050,7 +1047,6 @@ END SUBROUTINE vasp_init_vars_from_schema
     USE constants,        ONLY : e2
     USE cell_base,        ONLY : at, alat, omega
     USE ions_base,        ONLY : nat, nsp, ityp, tau, atm
-    USE symm_base,        ONLY : nsym
     USE gvect,            ONLY : ngm_g, ecutrho
     USE fft_base,         ONLY : dfftp
     USE gvecs,            ONLY : ngms_g, dual

PW/src/move_ions.f90

@@ -327,6 +327,8 @@ SUBROUTINE move_ions( idone, ions_status )
      !
      ! ... before leaving check that the new positions still transform
      ! ... according to the symmetry of the system.
+     ! ... FIXME: should be done in all cases, not just for vc-md
+     ! ... FIXME 2: why not impose symmetry instead of just checking it?
      !
      CALL checkallsym( nat, tau, ityp)
      !

PW/src/pw_restart_new.f90

@@ -1155,8 +1155,8 @@ MODULE pw_restart_new
       time_reversal = (.NOT.magnetic_sym) .AND. (.NOT.noinv) 
       CALL inverse_s()
       CALL s_axis_to_cart()
-      !! symmetry check - FIXME: is this needed?
-      IF (nat > 0) CALL checkallsym( nat, tau, ityp)
+      !! symmetry check - FIXME: must be done in a more consistent way 
+      !! IF (nat > 0) CALL checkallsym( nat, tau, ityp)
       !! Algorithmic info
       do_cutoff_2D = (output_obj%boundary_conditions%assume_isolated == "2D")
       CALL qexsd_copy_algorithmic_info ( output_obj%algorithmic_info, &