quantum-espresso/PP/Doc/INPUT_bgw2pw.def

input_description -distribution {Quantum ESPRESSO} -package PWscf -program bgw2pw.x {

    toc {}

    intro {
	@b {Purpose of bgw2pw.x:}
	   Converts BerkeleyGW WFN and RHO files to the format of pw.x.
           NO LONGER WORKING AFTER v.6.3.
	   This can be useful, for example, if you generate the plane waves
	   on top of the valence bands and want to diagonalize them in pw.x.
	   Look at the documentation for SAPO code in BerkeleyGW for more information.

	bgw2pw.x reads common parameters from file @ref prefix.save/data-file.xml and
	writes files @ref prefix.save/charge-density.dat (charge density in R-space),
	@ref prefix.save/gvectors.dat (G-vectors for charge density and potential),
	@ref prefix.save/K$n/eigenval.xml (eigenvalues and occupations for nth k-point),
	@ref prefix.save/K$n/evc.dat (wavefunctions in G-space for nth k-point), and
	@ref prefix.save/K$n/gkvectors.dat (G-vectors for nth k-point).

	bgw2pw.x doesn't modify file @ref prefix.save/data-file.xml so make changes to this
	file manually (for example, you will need to change the number of bands if you
	are using bgw2pw.x in conjunction with SAPO code in BerkeleyGW).

	@b {Structure of the input data:}
	============================

	   @b &INPUT_BGW2PW
	     ...
	   @b /
    }

    namelist INPUT_BGW2PW {

	var prefix -type STRING {
	    status { MANDATORY }
	    info {
		prefix of files saved by program pw.x
	    }
	}

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

	var real_or_complex -type INTEGER {
	    default { 2 }
	    info {
		1 | 2
		@b 1 for real flavor of BerkeleyGW (for systems with inversion symmetry and
		time-reversal symmetry) or @b 2 for complex flavor of BerkeleyGW (for systems
		without inversion symmetry and time-reversal symmetry)
	    }
	}

	var wfng_flag -type LOGICAL {
	    default { .FALSE. }
	    info {
		read wavefunctions in G-space from BerkeleyGW WFN file
	    }
	}

	var wfng_file -type STRING {
	    default { 'WFN' }
	    info {
		name of BerkeleyGW WFN input file. Not used if @ref wfng_flag = .FALSE.
	    }
	}

	var wfng_nband -type INTEGER {
	    default { 0 }
	    info {
		number of bands to write (0 = all). Not used if @ref wfng_flag = .FALSE.
	    }
	}

	var rhog_flag -type LOGICAL {
	    default { .FALSE. }
	    info {
		read charge density in G-space from BerkeleyGW RHO file
	    }
	}

	var rhog_file -type STRING {
	    default { 'RHO' }
	    info {
		name of BerkeleyGW RHO input file. Not used if @ref rhog_flag = .FALSE.
	    }
	}

    }
}