quantum-espresso/PP/Doc/INPUT_pw_export.def

input_description -distribution {Quantum Espresso} -package PWscf -program pw_export.x {

    toc {}

    intro {

        @b {Purpose of pw_export.x:}
           Writes PWSCF data for postprocessing purposes in XML format using IOTK lib.
           Wave-functions are collected and written using IO_BASE module.
          
        @b {Structure of the input data:}
        ============================

           @b &INPUTPP
             ...
           @b /
    }

    namelist INPUTPP {

        var prefix  -type        STRING {
            status { MANDATORY }
            info {
                the first part of the name of all the file written by the code
                should be equal to the value given in the main calculations.
            }
        }


        var outdir  -type        STRING {
            default { "./" }
            info {
                the scratch directory where the massive data-files are written
            }
        }

        var pseudo_dir  -type    STRING {
            default { "./" }
            info {
                directory containing pseudopotential (PP) files
            }
        }


        dimension psfile -start 1 -end ntyp -type     STRING {
            default { (empty string) }
            info {
                files containing i-th pseudopotential, where i=1, ntyp.
                PP numbering must follow the ordering defined in the input of pw.x
            }
        }

        var single_file  -type   LOGICAL {
            default { .FALSE. }
            info {
                if .TRUE. one-file output is produced
            }
        }

        var ascii  -type         LOGICAL {
            default { .FALSE. }
            info {
                if .TRUE. output files are textual, otherwise they are partly binary.
            }
        }

        var pp_file  -type       STRING {
            default { "@ref prefix.export/" }
	    info {
		Output file. 

		If it is omitted, a directory "@ref prefix.export/" is created 
		in outdir and some output files are put there. Anyway all the data
		are accessible through the "@ref prefix.export/index.xml" file which
		contains implicit pointers to all the other files in the
		export directory. If reading is done by the IOTK library
		all data appear to be in index.xml even if physically it is not.
	    }
	}

	var uspp_spsi  -type LOGICAL {
	    default { .FALSE. }
	    info {
		when using USPP,  if set .TRUE. the code writes S | psi >
		and | psi > vectors separately in the output file.
	    }
	}
    }
}