Merge branch 'correct_degauss' into 'develop'

using Ha units for degauss in the xml file See merge request QEF/q-e!698
mbmkeffat · Dec 5, 2019 · 72afe45 · 72afe45
2 parents cbbed67 + a9698a6
commit 72afe45
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Showing 2 changed files with 6 additions and 5 deletions.
diff --git a/PW/src/pw_init_qexsd_input.f90 b/PW/src/pw_init_qexsd_input.f90
@@ -351,18 +351,18 @@ SUBROUTINE pw_init_qexsd_input(obj,obj_tagname)
   IF (tf_inp) THEN
      SELECT CASE (ip_nspin) 
         CASE (2)  
-           CALL qexsd_init_bands(obj%bands, nbnd_pt, smearing_loc, degauss, &
+           CALL qexsd_init_bands(obj%bands, nbnd_pt, smearing_loc, degauss/e2, &
                 ip_occupations, tot_charge, ip_nspin, &
                 input_occupations=f_inp(:,1),input_occupations_minority=f_inp(:,2))
         CASE default
-           CALL qexsd_init_bands(obj%bands, nbnd_pt, smearing_loc, degauss, &
+           CALL qexsd_init_bands(obj%bands, nbnd_pt, smearing_loc, degauss/e2, &
                 ip_occupations, tot_charge, ip_nspin, input_occupations=f_inp(:,1) )
      END SELECT    
   ELSE 
      IF ( tot_magnetization .LT. 0 ) THEN 
-        CALL qexsd_init_bands(obj%bands, nbnd_pt, smearing_loc, degauss, ip_occupations, tot_charge, ip_nspin)
+        CALL qexsd_init_bands(obj%bands, nbnd_pt, smearing_loc, degauss/e2, ip_occupations, tot_charge, ip_nspin)
      ELSE
-        CALL qexsd_init_bands(obj%bands, nbnd_pt, smearing_loc, degauss, ip_occupations, tot_charge, ip_nspin, &
+        CALL qexsd_init_bands(obj%bands, nbnd_pt, smearing_loc, degauss/e2, ip_occupations, tot_charge, ip_nspin, &
                               TOT_MAG  = tot_magnetization)
      END IF
   END IF 

diff --git a/PW/src/pw_restart_new.f90 b/PW/src/pw_restart_new.f90
@@ -535,7 +535,7 @@ SUBROUTINE pw_write_schema( only_init, wf_collect )
                smear_obj = qexsd_input_obj%bands%smearing
             ELSE
                smearing_loc = schema_smearing( smearing )
-               CALL qexsd_init_smearing(smear_obj, smearing_loc, degauss)
+               CALL qexsd_init_smearing(smear_obj, smearing_loc, degauss/e2)
             END IF  
             smear_obj_ptr => smear_obj  
          END IF 
@@ -1071,6 +1071,7 @@ SUBROUTINE read_xml_file ( wfc_is_collected )
       CALL qexsd_copy_kpoints( output_obj%band_structure, &
            nks_start, xk_start, wk_start, nk1, nk2, nk3, k1, k2, k3, &
            occupations, smearing, degauss )
+      degauss = degauss * e2 
       !
       CALL set_occupations( occupations, smearing, degauss, &
            lfixed, ltetra, tetra_type, lgauss, ngauss )