update of release notes and small fixes to xml

Doc/release-notes

@@ -1,4 +1,13 @@
-New in development version:
+New in version 6.4:
+  * Experimental and specific for gamma_only case: specifing nscdm the SCDM localization is performed 
+    only for iterations multiples of nscdm, in the intermediate iterations the  localized orbitals are 
+    derived with parallel transport from the last SCDM localization.  
+  * Added experimental version of SCDM localization with many K_POINTS. The calculation using SCDM 
+    is set as in the gamma-only case just specifing localization_thr to any value greater than 0 in 
+    the system namelist. 
+  * It is now possible to limit the number of xml step elements printed out for relaxation or 
+    molecular dynamics simulation setting  the envinroment variable MAX_XML_STEPS, useful in case
+    of very long trajectories to avoid issues due to too large file size.  
   * EPW works with ultrasoft pseudopotentials (F. Giustino, S. Poncé, R. Margine)
   * New code hp.x to compute Hubbard parameters using density-functional
     perturbation theory (experimental stage) (I. Timrov, N. Marzari, and M. Cococcioni, 

Modules/input_parameters.f90

@@ -121,7 +121,9 @@ MODULE input_parameters
         INTEGER :: iprint = 10
           ! number of steps/scf iterations between successive writings
           ! of relevant physical quantities to standard output
-
+        INTEGER :: max_xml_steps = 0 
+          ! max number of steps between successive appending of an xml step 
+          ! in the xml data file, default 0 means all steps are printed. 
         INTEGER :: isave = 100
           ! number of steps between successive savings of
           ! information needed to restart the run (see "ndr", "ndw")

Modules/qexsd.f90

@@ -1317,7 +1317,7 @@ CONTAINS
     step_counter = step_counter+1
     !
     step_obj%tagname="step"
-    step_obj%n_step = step_counter
+    step_obj%n_step = i_step 
     !
     CALL qes_init( scf_conv_obj,"scf_conv", scf_has_converged, n_scf_steps, scf_error )
     !

Modules/read_namelists.f90

@@ -60,6 +60,7 @@ MODULE read_namelists_module
        IMPLICIT NONE
        !
        CHARACTER(LEN=2) :: prog   ! ... specify the calling program
+       CHARACTER(LEN=20) ::    temp_string 
        !
        !
        IF ( prog == 'PW' ) THEN
@@ -105,6 +106,10 @@ MODULE read_namelists_module
           pseudo_dir = TRIM( pseudo_dir ) // '/espresso/pseudo/'
        END IF
        !
+       ! ... max number of md steps added to the xml file. Needs to be limited for very long 
+       !     md simulations 
+       CALL get_environment_variable('MAX_XML_STEPS', temp_string) 
+            IF ( TRIM(temp_string) .NE.  ' ')  READ(temp_string, *) max_xml_steps 
        refg          = 0.05_DP
        max_seconds   = 1.E+7_DP
        ekin_conv_thr = 1.E-6_DP

PW/src/add_qexsd_step.f90

@@ -27,6 +27,7 @@ USE force_mod,    ONLY: force, sigma
 USE control_flags,ONLY: nstep, n_scf_steps, scf_error, conv_elec
 USE fcp_variables,ONLY: fcp_mu, lfcpopt, lfcpdyn 
 USE extfield,     ONLY: gate, etotgatefield, tefield, etotefield   
+USE input_parameters, ONLY: max_xml_steps 
 !-----------------------------------------------------------------------------
 !   END_GLOBAL_VARIABLES
 !----------------------------------------------------------------------------- 
@@ -53,6 +54,17 @@ REAL(DP),TARGET             :: potstat_contr_tgt, fcp_force_tgt, fcp_tot_charge_
 REAL(DP),POINTER            :: potstat_contr_ptr, fcp_force_ptr, fcp_tot_charge_ptr,&
                                    demet_ptr, degauss_ptr, gatefield_en_ptr, efield_corr_ptr 
 !
+INTEGER                     :: stride = 1, max_xml_steps_  
+
+IF ( max_xml_steps > 0 ) THEN 
+   stride = nstep/max_xml_steps 
+   max_xml_steps_ = max_xml_steps+2
+ELSE 
+   max_xml_steps_ = nstep 
+END IF 
+
+IF (.NOT. ( i_step == 1 .OR. MOD(i_step-1, stride) == 0 .OR. i_step == nstep)) RETURN 
+
 NULLIFY(potstat_contr_ptr, fcp_force_ptr, fcp_tot_charge_ptr, demet_ptr, degauss_ptr, &
         gatefield_en_ptr, efield_corr_ptr)
 !
@@ -65,8 +77,8 @@ END IF
 IF ( lfcpopt .OR. lfcpdyn ) THEN  
    potstat_contr_tgt = ef * tot_charge / e2
    potstat_contr_ptr => potstat_contr_tgt
-   !FIXME ( again shouldn't we use Hartree units for this ? )
-   fcp_force_tgt = fcp_mu - ef
+   !
+   fcp_force_tgt = (fcp_mu - ef)/e2 
    fcp_force_ptr  => fcp_force_tgt
    !
    fcp_tot_charge_tgt = tot_charge
@@ -81,7 +93,7 @@ IF (tefield) THEN
    efield_corr_tgt = etotefield/e2 
    efield_corr_ptr => efield_corr_tgt
 END IF
-CALL qexsd_step_addstep ( i_step, nstep, nsp, atm, ityp, nat, alat*tau, alat, alat*at(:,1),   &
+CALL qexsd_step_addstep ( i_step, max_xml_steps_, nsp, atm, ityp, nat, alat*tau, alat, alat*at(:,1),   &
                           alat*at(:,2), alat*at(:,3), etot/e2, eband/e2, ehart/e2, vtxc/e2, etxc/e2, &
                           ewld/e2, degauss_ptr, demet_ptr, force/e2, sigma/e2, conv_elec, n_scf_steps, scf_error, &
                           FCP_FORCE  = fcp_force_ptr , FCP_TOT_CHARGE = fcp_tot_charge_ptr,&

PW/src/pw_restart_new.f90

@@ -246,7 +246,7 @@ MODULE pw_restart_new
                     n_opt_steps = istep 
                 END IF 
                 scf_has_converged = conv_elec 
-                n_scf_steps = n_scf_steps
+                n_scf_steps_ = n_scf_steps
             CASE ("nscf", "bands" )
                 n_opt_steps = 0
                 scf_has_converged = .FALSE.