From 29896901761e645d3e80ecacf8f0a3eaffecc51d Mon Sep 17 00:00:00 2001
From: giannozz <giannozz@c92efa57-630b-4861-b058-cf58834340f0>
Date: Sun, 5 Mar 2017 21:46:20 +0000
Subject: [PATCH] The space group number, if available, should be stored with
 symmetry information

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13382 c92efa57-630b-4861-b058-cf58834340f0
---
 PW/src/input.f90          | 3 ++-
 PW/src/pw_restart_new.f90 | 7 ++++---
 PW/src/symm_base.f90      | 5 +++--
 3 files changed, 9 insertions(+), 6 deletions(-)

diff --git a/PW/src/input.f90 b/PW/src/input.f90
index 72e20a92f..6aa4e4eae 100644
--- a/PW/src/input.f90
+++ b/PW/src/input.f90
@@ -190,7 +190,7 @@ SUBROUTINE iosys()
 
   !
   USE symm_base, ONLY : no_t_rev_ => no_t_rev, nofrac, allfrac, &
-                        nosym_ => nosym, nosym_evc_=> nosym_evc
+                        nosym_ => nosym, nosym_evc_=> nosym_evc, spacegroup
   !
   USE bfgs_module,   ONLY : bfgs_ndim_        => bfgs_ndim, &
                             trust_radius_max_ => trust_radius_max, &
@@ -1310,6 +1310,7 @@ SUBROUTINE iosys()
                                                    &number',1 )
      CALL sup_spacegroup(rd_pos,sp_pos,rd_for,rd_if_pos,space_group,nat,&
               uniqueb,rhombohedral,origin_choice,ibrav_sg)
+     spacegroup = space_group
      IF (ibrav==-1) THEN
         ibrav=ibrav_sg
      ELSEIF (ibrav /= ibrav_sg) THEN
diff --git a/PW/src/pw_restart_new.f90 b/PW/src/pw_restart_new.f90
index 951023442..cb1b50559 100644
--- a/PW/src/pw_restart_new.f90
+++ b/PW/src/pw_restart_new.f90
@@ -77,7 +77,8 @@ MODULE pw_restart_new
                                        is_hubbard
       USE spin_orb,             ONLY : lspinorb, domag
       USE symm_base,            ONLY : nrot, nsym, invsym, s, ft, irt, &
-                                       t_rev, sname, time_reversal, no_t_rev
+                                       t_rev, sname, time_reversal, no_t_rev,&
+                                       spacegroup
       USE lsda_mod,             ONLY : nspin, isk, lsda, starting_magnetization, magtot, absmag
       USE noncollin_module,     ONLY : angle1, angle2, i_cons, mcons, bfield, magtot_nc, &
                                        lambda
@@ -107,7 +108,7 @@ MODULE pw_restart_new
       USE london_module,        ONLY : scal6, lon_rcut, in_c6
       USE xdm_module,           ONLY : xdm_a1=>a1i, xdm_a2=>a2i
       USE tsvdw_module,         ONLY : vdw_isolated, vdw_econv_thr
-      USE input_parameters,     ONLY : space_group, verbosity, calculation, ion_dynamics, starting_ns_eigenvalue, &
+      USE input_parameters,     ONLY : verbosity, calculation, ion_dynamics, starting_ns_eigenvalue, &
                                        vdw_corr, london, input_parameters_occupations => occupations
       USE bp,                   ONLY : lelfield, lberry, bp_mod_el_pol => el_pol, bp_mod_ion_pol => ion_pol
       !
@@ -262,7 +263,7 @@ MODULE pw_restart_new
                END DO symmetries_loop
             END IF
          END IF
-         CALL qexsd_init_symmetries(output%symmetries, nsym, nrot, space_group, &
+         CALL qexsd_init_symmetries(output%symmetries, nsym, nrot, spacegroup,&
               s, ft, sname, t_rev, nat, irt,symop_2_class(1:nrot), verbosity, &
               noncolin)
          !
diff --git a/PW/src/symm_base.f90 b/PW/src/symm_base.f90
index 898861dcd..e0906c49d 100644
--- a/PW/src/symm_base.f90
+++ b/PW/src/symm_base.f90
@@ -28,13 +28,14 @@ MODULE symm_base
   !
   PUBLIC :: s, sr, sname, ft, ftau, nrot, nsym, nsym_ns, nsym_na, t_rev, &
             no_t_rev, time_reversal, irt, invs, invsym, d1, d2, d3, &
-            allfrac, nofrac, nosym, nosym_evc, fft_fact, remove_sym
+            allfrac, nofrac, nosym, nosym_evc, fft_fact, spacegroup
   INTEGER :: &
        s(3,3,48),            &! symmetry matrices, in crystal axis
        invs(48),             &! index of inverse operation: S^{-1}_i=S(invs(i))
        ftau(3,48),           &! fractional translations, in FFT coordinates
        fft_fact(3),          &! FFT dimensions must be multiple of fft_fact
        nrot,                 &! number of bravais lattice symmetries
+       spacegroup = 0,       &! space group index, as read from input
        nsym = 1,             &! total number of crystal symmetries
        nsym_ns = 0,          &! nonsymmorphic (fractional translation) symms
        nsym_na = 0            ! excluded nonsymmorphic symmetries because
@@ -69,7 +70,7 @@ MODULE symm_base
   ! ... Exported routines
   !
   PUBLIC ::  find_sym, inverse_s, copy_sym, checkallsym, &
-             s_axis_to_cart, set_sym, set_sym_bl, find_sym_ifc
+             s_axis_to_cart, set_sym, set_sym_bl, find_sym_ifc, remove_sym 
   !
 CONTAINS
    !