Add metadata to TREXIO

src/trexio/export_trexio_routines.irp.f

@@ -61,6 +61,58 @@ subroutine export_trexio(update,full_path)
 
 
 
+! ------------------------------------------------------------------------------
+
+! Metadata
+! --------
+
+  integer :: code_num, author_num
+  character*(64) :: code(100), author(100), user
+  character*(64), parameter :: qp2_code = "QuantumPackage"
+
+  call getenv("USER",user)
+  do k=1,N_states
+    rc = trexio_read_metadata_code_num(f(k), code_num)
+    if (rc == TREXIO_ATTR_MISSING) then
+      i = 1
+      code(:) = ""
+    else
+      rc = trexio_read_metadata_code(f(k), code, 64)
+      do i=1, code_num
+        if (trim(code(i)) == trim(qp2_code)) then
+          exit
+        endif
+      enddo
+    endif
+    if (i == code_num+1) then
+      code(i) = qp2_code
+      rc = trexio_write_metadata_code_num(f(k), i)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+      rc = trexio_write_metadata_code(f(k), code, 64)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    endif
+
+    rc = trexio_read_metadata_author_num(f(k), author_num)
+    if (rc == TREXIO_ATTR_MISSING) then
+      i = 1
+      author(:) = ""
+    else
+      rc = trexio_read_metadata_author(f(k), author, 64)
+      do i=1, author_num
+        if (trim(author(i)) == trim(user)) then
+          exit
+        endif
+      enddo
+    endif
+    if (i == author_num+1) then
+      author(i) = user
+      rc = trexio_write_metadata_author_num(f(k), i)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+      rc = trexio_write_metadata_author(f(k), author, 64)
+      call trexio_assert(rc, TREXIO_SUCCESS)
+    endif
+  enddo
+
 ! ------------------------------------------------------------------------------
 
 ! Electrons