quantum-espresso/doc-def/INPUT_GIPAW.def

input_description -distribution {Quantum Espresso} -program gipaw.x {
    
    toc {}

    intro {
	Structure of the input data:
	============================

	   &INPUTGIPAW
	     ...
	   /
    }

    namelist INPUTGIPAW {

	var job  -type    CHARACTER {
	    default { 'nmr' }
	    info {
		select calculation to perform. The possible values are:
		
		'f-sum'        check the f-sum rule
		'nmr'          compute the magnetic suscept. and NMR chemical shifts
		'g_tensor'     compute the EPR g-tensor
		'efg'          compute the electric field gradients at the nuclei
	    }
	}
	
	var prefix  -type  CHARACTER {
	    default { 'prefix' }
	    info {
		prefix of files saved by program pw.x
	    }
	}
	
	var tmp_dir  -type CHARACTER {
	    default { './scratch/' }
	    info {
		temporary directory where pw.x files resides
	    }
	}
	
	var conv_threshold  -type REAL { 
	    default  { 1.d-14 }
	    info {
		convergence threshold for the diagonalization and for the Green's
		function solver
	    }
	}
	
	var isolve  -type  INTEGER { 
	    default  { 0 }
	    info {
		diagonalization method: 

		   0 = Davidson
		   1 = CG
	    }	    
	}

	var q_gipaw  -type REAL { 
	    default  { 0.01 }
	    info {
		small vector for long wavelength linear response
	    }
	}

	var iverbosity  -type INTEGER { 
	    default  { 0 }
	    info {
		if iverbosity > 0 print more information in output
	    }
	}
	
	var filcurr  -type CHARACTER { 
	    default  { '' }
	    info {
		for saving the induced current (valence only)
	    }
	}

	var filfield  -type CHARACTER { 
	    default  { '' }
	    info {
		for saving the induced magnetic field (valence only)
	    }
	}

	var read_recon_in_paratec_fmt  -type LOGICAL { 
	    default  { .FALSE. }
	    info {
		for reading reconstruction data from Paratec converted
		pseudopotentials
	    }
	}

	dimension file_reconstruction -start 1 -end ntyp -type CHARACTER {
	    info {
		for each pseudopotential, the file name with reconstruction data
	    }
	}

	var use_nmr_macroscopic_shape  -type LOGICAL {
	    info {
		correct the chemical shift by taking into account the macroscopic
		shape of the sample
	    }
	}

	var nmr_macroscopic_shape(3,3)  -type REAL { 
	    default  { 2/3 }
	    info {
		tensor for the macroscopic shape correction
	    }
	}

	var spline_ps  -type LOGICAL { 
	    default  { .TRUE. }
	    info {
		interpolate pseudopotentials with cubic splines (better accuracy
                of the chemical shifts)
	    }
	}
    }
}