quantum-espresso/PHonon/Doc/INPUT_Q2R.def

input_description -distribution {Quantum ESPRESSO} -package PHonon -program q2r.x {

    toc {}

    intro {
        @b {Purpose of q2r.x:}
        
        It reads force constant matrices C(q) produced by the @b ph.x code
        for a grid of q-points and calculates the corresponding set
        of interatomic force constants (IFC), C(R)

        @b {Input data format:} [ ] = it depends        
        
        @b {Structure of the input data:}
	========================================================================

        @b &INPUT
           ...specs of namelist variables...
	@b /

        [ nr1 nr2 nr3
          nfile
             file(1)
             file(2)
             ...
             file(nfile) ]
    }

    namelist INPUT {
        var fildyn -type CHARACTER {
            status { REQUIRED }
            info {
                
                Input file name (must be specified).
                
                @b "fildyn"0 contains information on the q-point grid
                
                @b "fildyn"1-N contain force constants C_n = C(q_n),
                     where @b {n = 1,...N}, where N is the number of
                     q-points in the irreducible brillouin zone.
                
                Normally this should be the same as specified on input
                to the phonon code.
                
                In the non collinear/spin-orbit case the files
                produced by @b ph.x are in .xml format. In this case
                @ref fildyn is the same as in the phonon code + the
                .xml extension.
            }
        }

        
        var flfrc -type CHARACTER {
            status { REQUIRED }
            info {
                Output file containing the IFC in real space (must be specified)
            }
        }
        
        var zasr -type CHARACTER {
            default { 'no' }
            options {
                info {
                    Indicates the type of Acoustic Sum Rules used for the Born
                    effective charges.

                    Allowed values:
                }
                opt -val 'no' {
                    no Acoustic Sum Rules imposed (default)
                }
                opt -val 'simple' {
                    previous implementation of the asr used
                    (3 translational asr imposed by correction of
                     the diagonal elements of the force-constants matrix)
                }
                opt -val 'crystal' {
                    3 translational asr imposed by optimized
                    correction of the IFC (projection)
                }
                opt -val 'one-dim' {
                    3 translational asr + 1 rotational asr
                    imposed by optimized correction of the IFC (the
                    rotation axis is the direction of periodicity; it
                    will work only if this axis considered is one of
                    the cartesian axis).
                }
                opt -val 'zero-dim' {
                    3 translational asr + 3 rotational asr
                    imposed by optimized correction of the IFC.
                }
                info {
                    Note that in certain cases, not all the rotational asr
                    can be applied (e.g. if there are only 2 atoms in a
                    molecule or if all the atoms are aligned, etc.).
                    In these cases the supplementary asr are cancelled
                    during the orthonormalization procedure (see below).
                }
            }
        }
        var loto_2d -type LOGICAL {
            info {
                set to @b .true. to activate two-dimensional treatment
                of LO-TO splitting.
            }
        }
    }

    choose {
        when -test {file {fildyn}0 does not exist} {
            message {
                If a file @b "fildyn"0 is not found, the code will ignore variable
                @ref fildyn and will try to read from the following cards the missing
                information on the q-point grid and file names:
            }
            linecard {
                vargroup -type INTEGER {
                    var nr1
                    var nr2
                    var nr3
                    info {
                        dimensions of the FFT grid formed by the q-point grid
                    }
                }
            }
            card fileSpecs -nameless 1 {
                syntax {
                    line {
                        var nfile -type INTEGER {
                            info {
                                number of files containing C(q_n), n=1,@ref nfile
                            }
                        }
                    }
                    table file_n {
                        rows -start 1 -end nfile {
                            col file -type CHARACTER {
                                info {
                                    names of the files containing C(q_n), n=1,@ref nfile

                                    Note that the name and order of files is not important as
                                    long as @b {q=0 is the first}.                                
                                }
                            }
                        }
                    }
                }
            }
        }
    }
}