gvectors.hdf5 containing the Miller indexes of G vectors is now written inside the pwscf.save directory

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12988 c92efa57-630b-4861-b058-cf58834340f0

Modules/hdf5_qe.f90

@@ -473,10 +473,10 @@ module hdf5_qe
     TYPE(C_PTR) :: f_ptr
     character*12 kstring
 
+    counts=size(var,1)*size(var,2)
     if(present(kpoint))then
       write(kstring,'(I0)') kpoint
       kstring='KPOINT'//kstring
-      counts=size(var)
       CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
       CALL h5gopen_f(hdf5desc%file_id,kstring,hdf5desc%group_id,error)
       CALL h5dcreate_f(hdf5desc%group_id, kstring, H5T_NATIVE_INTEGER, dspace_id, &
@@ -488,7 +488,7 @@ module hdf5_qe
       CALL h5gclose_f(hdf5desc%group_id, error)
     else
       CALL h5screate_simple_f(1, counts, dspace_id, error) !create the dataspace
-      CALL h5dcreate_f(hdf5desc%file_id, 'gvec', H5T_NATIVE_INTEGER, dspace_id, &
+      CALL h5dcreate_f(hdf5desc%file_id, 'Miller indexes', H5T_NATIVE_INTEGER, dspace_id, &
                       dset_id, error)
       f_ptr = C_LOC(var(1,1))
       CALL h5dwrite_f(dset_id, H5T_NATIVE_INTEGER, f_ptr, error)

Modules/make.depend

@@ -221,6 +221,19 @@ pw_dot.o : kind.o
 pw_dot.o : mp.o
 pw_dot.o : mp_global.o
 pw_dot.o : recvec.o
+pw_init_qexsd_input.o : @fixed_occ@
+pw_init_qexsd_input.o : cell_base.o
+pw_init_qexsd_input.o : constants.o
+pw_init_qexsd_input.o : control_flags.o
+pw_init_qexsd_input.o : funct.o
+pw_init_qexsd_input.o : input_parameters.o
+pw_init_qexsd_input.o : ions_base.o
+pw_init_qexsd_input.o : kind.o
+pw_init_qexsd_input.o : parameters.o
+pw_init_qexsd_input.o : qes_module.o
+pw_init_qexsd_input.o : qexsd.o
+pw_init_qexsd_input.o : qexsd_input.o
+pw_init_qexsd_input.o : uspp.o
 qes_libs.o : ../iotk/src/iotk_module.o
 qes_libs.o : qes_types.o
 qes_module.o : ../iotk/src/iotk_module.o

PW/src/make.depend

@@ -253,6 +253,30 @@ cegterg.o : ../../Modules/kind.o
 cegterg.o : ../../Modules/mp.o
 cegterg.o : ../../Modules/mp_bands.o
 cegterg.o : ../../Modules/mp_diag.o
+check_bz_info.o : pwcom.o
+check_bz_info.o : start_k.o
+check_bz_info.o : symm_base.o
+check_cell_info.o : ../../Modules/cell_base.o
+check_cell_info.o : ../../Modules/control_flags.o
+check_cell_info.o : ../../Modules/run_info.o
+check_cell_info.o : esm.o
+check_cell_info.o : martyna_tuckerman.o
+check_cell_info.o : pwcom.o
+check_dim_info.o : ../../Modules/control_flags.o
+check_dim_info.o : ../../Modules/fft_base.o
+check_dim_info.o : ../../Modules/gvecw.o
+check_dim_info.o : ../../Modules/ions_base.o
+check_dim_info.o : ../../Modules/mp_global.o
+check_dim_info.o : ../../Modules/mp_pools.o
+check_dim_info.o : ../../Modules/noncol.o
+check_dim_info.o : ../../Modules/recvec.o
+check_dim_info.o : pwcom.o
+check_dim_info.o : symm_base.o
+check_plane_wave_info.o : ../../Modules/control_flags.o
+check_plane_wave_info.o : ../../Modules/fft_base.o
+check_plane_wave_info.o : ../../Modules/gvecw.o
+check_plane_wave_info.o : ../../Modules/recvec.o
+check_plane_wave_info.o : pwcom.o
 clean_pw.o : ../../FFTXlib/fft_types.o
 clean_pw.o : ../../Modules/atom.o
 clean_pw.o : ../../Modules/constraints_module.o

PW/src/pw_restart_new.f90

@@ -424,6 +424,9 @@ MODULE pw_restart_new
       USE mp_bands,             ONLY : nproc_bgrp, me_bgrp, root_bgrp, &
                                        intra_bgrp_comm, nbgrp, ntask_groups
       USE mp_diag,              ONLY : nproc_ortho
+#if defined(__HDF5) 
+      USE hdf5_qe,              ONLY : hdf5_type
+#endif
       !
       IMPLICIT NONE
       !
@@ -437,6 +440,9 @@ MODULE pw_restart_new
       CHARACTER(LEN=320)    :: filename
       CHARACTER(iotk_attlenx)  :: attr
       LOGICAL               :: ionode_k
+#if defined(__HDF5)	
+      TYPE(hdf5_type)       :: gvecs_h5desc
+#endif
       !
       !
       dirname = TRIM( tmp_dir ) // TRIM( prefix ) // '.save'
@@ -465,8 +471,10 @@ MODULE pw_restart_new
       CALL mp_sum( mill_g, intra_bgrp_comm )
       !
       IF ( ionode ) THEN  
-#if defined __HDF5
-
+#if defined (__HDF5)
+      filename =trim(dirname) //"/gvectors.hdf5"
+      CALL h5_write_gvecs(gvecs_h5desc, filename, dfftp%nr1,dfftp%nr2, dfftp%nr3,&
+             ngm_g, gamma_only, mill_g(:,:) )
 #else
 
          !
@@ -605,6 +613,31 @@ MODULE pw_restart_new
           !
         END SUBROUTINE write_gvecs
         !
+#if defined(__HDF5) 
+        !---------------------------------------------------------------------------------
+        SUBROUTINE h5_write_gvecs(h5_desc, filename, nr1, nr2, nr3, ngm, gamma_only, mill) 
+           !------------------------------------------------------------------------------
+           USE hdf5_qe,             ONLY: write_g, prepare_for_writing_final, add_attributes_hdf5
+           IMPLICIT NONE
+           ! 
+           TYPE (hdf5_type),INTENT(INOUT)         :: h5_desc
+           CHARACTER(LEN=*),INTENT(IN)            :: filename
+           INTEGER,INTENT(IN)                     :: nr1, nr2, nr3, ngm, mill(:,:)
+           LOGICAL,INTENT(IN)                     :: gamma_only
+           !
+           INTEGER                                :: gammaonly_ = 0  
+           CALL prepare_for_writing_final(h5_desc,0,filename)
+           IF ( gamma_only) gammaonly_ =1      
+           CALL add_attributes_hdf5(h5_desc, gammaonly_, "gamma_only")
+           CALL add_attributes_hdf5(h5_desc, nr1, "nr1s")
+           CALL add_attributes_hdf5(h5_desc, nr2, "nr2s")
+           CALL add_attributes_hdf5(h5_desc, nr3, "nr3s")
+           CALL add_attributes_hdf5(h5_desc, ngm, "gvect_number")
+           CALL add_attributes_hdf5(h5_desc, "crystal", "units" )
+           ! 
+           CALL write_g(h5_desc, mill)            
+        END SUBROUTINE h5_write_gvecs 
+#endif 
         !--------------------------------------------------------------------
         SUBROUTINE write_gk( iun, ionode_k, ik, ik_g )
           !--------------------------------------------------------------------