Added qmckl_set_precision to set 24 bits of precision in QMCkl.

filippi-claudia · Jan 30, 2024 · dd1c314 · dd1c314
1 parent 9ce72b0
commit dd1c314
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/src/vmc/parser.f90 b/src/vmc/parser.f90
@@ -2001,6 +2001,10 @@ subroutine parser
      qmckl_ctx = qmckl_context_create()
      write(ounit, *) " QMCkl initial context created  " , qmckl_ctx , " successfully "
 
+     rc = qmckl_set_numprec_precision(qmckl_ctx, 24)
+     if (rc .ne. QMCKL_SUCCESS) call fatal_error('INPUT: QMCkl error: Unable to set precision')
+     write(ounit, *) " QMCkl precision set to 24 bits"
+
      if(ioptorb.gt.0) then
 
        file_trexio_new = file_trexio(1:index(file_trexio,'.hdf5')-1)//'_orbchanged.hdf5'