quantum-espresso/CPV/Doc/INPUT_CPPP.def

input_description -distribution {Quantum ESPRESSO} -package CP -program cppp.x {

    toc {} 

    intro {
=============================================================================
                            CP Post-Processing code (cppp.x)
=============================================================================

The cppp.x code is an utility that can be used to extract data from the CP 
restart and CP trajectory files.

INPUT:
=====

the program read the input parameters from the standard input or from
any other file specified through the usual "-input" command line flag.
The input parameters, in the input file, should be specified in the inputpp 
namelist follow:

&INPUTPP
  ...
  cppp_input_parameter
  ...
/
    }

    namelist INPUTPP {

	var prefix  -type         CHARACTER { 
	    default { 'cp' } 
	    info {
		basename prepended to cp.x output filenames: cp.evp, cp.pos ....
	    }
	}

	var fileout  -type        CHARACTER { 
	    default { 'out' } 
	    info {
		basename of the cppp.x output files
	    }
	}

	var output  -type         CHARACTER { 
	    default { 'xsf' } 
	    info {
		a string describing the output format to be performed,
		allowed values: 'xsf', 'xyz'
		
		    xsf     xcrysden format
		    xyz     XMOL format
	    }
	}

	var outdir  -type         CHARACTER { 
	    default { './' } 
	    info {
		directory containing the CP trajectory files (.evp .pos .cel ...)
		and restart files ( .save ) to be processed
	    }
	}

	var lcharge  -type        LOGICAL { 
	    default { .false. } 
	    info {
		OBSOLETE - no longer implemented. Use "pp.x" instead.
	    }
	}

	var lforces  -type        LOGICAL { 
	    default { .false. } 
	    info {
               This logical flag control the processing of forces.

		   .TRUE.  extract forces from trajectory files and write
                           them to xcrysden file 

		   .FALSE. do not process forces
	    }
	}
	 
	var ldynamics  -type      LOGICAL { 
	    default { .true. } 
	    info {
		This logical flag control the processing of atoms trajectory.

		    .TRUE.  process CP trajectory files and generate a trajectory
		            file for xcrysden (.axsf)

		    .FALSE. do not process trajectory
	    }
	}

	var lpdb  -type           LOGICAL { 
	    default { .false. } 
	    info {
		This logical flag control the generation of a pdb file.

		    .TRUE.  generate a pdb file containing positions and cell
		            of the simulated system

		    .FALSE. do not generate pdb file
	    }
	}

	var lrotation  -type      LOGICAL { 
	    default { .false. } 
	    info {
		This logical flag control the rotation of the cell 
		
		    .TRUE.  rotate the system cell in space in order to have
		            the a lattice parameter laying on the x axis, 
                            the b lattice parameter laying on the xy plane

		    .FALSE. do not rotate cell
	    }
	}

	vargroup -type INTEGER { 
	    var np1 
	    var np2 
	    var np3  
	    default { 1 } 
	    info {
		Number of replicas of atomic positions along cell parameters. 
                CURRENTLY DISABLED
		
		If np1, np2, np3 are 1 or not specified, cppp.x does not 
		replicate atomic positions in space.
		
		If np1, np2, np3 are > 1 cppp.x replicates the atomic 
                positions used in the simulation np1 times along "a",
                np2 times along "b", np3 times along "c".
	    }
	}
	
	var nframes  -type        INTEGER { 
	    default { 1 } 
	    info {
		number of MD step to be read to build the trajectory
                CURRENTLY MUST BE > 1
	    }
	}
	
	var ndr  -type            INTEGER { 
	    default { 51 } 
	    info {
		CP restart file number to post process
	    }
	}
	
	dimension atomic_number -start 1 -end ntyp -type  INTEGER { 
	    default { 1 } 
	    info { 
		Specify the atomic number of the species in CP trajectory and
		restart file.
		
		atomic_number(1)  specify the atomic number of the first specie
		atomic_number(2)  specify the atomic number of the second specie
		....
	    }
	}
	
    }
}