quantum-espresso/PP/Doc/INPUT_PPACF.def

input_description -distribution {Quantum Espresso (version 6.3 with ppacf patch)} -package PWscf -program ppacf.x {

    toc {}

    intro {
        @b {Purpose of ppacf.x:} 
        ACF analysis and print files to track signatures of binding
        (PRB 97, 085115 (2018)).

        For an illustration of how to use this code to set hybrid mixing 
        value, please refer to JCP 148, 194115 (2018) doi: 10.1063/1.5012870.

        The code reads the output produced by @b pw.x, extracts and calculates
        $E_{c}^{nl}$, $T_{c}^{nl}$, $E_{c,\lambda}^{LDA}$, $E_{c,\lambda}^{nl}$,
        $E_{xc,\lambda}$, $T_c^{LDA}$. 
        If @ref lfock is set to .True., the code also computes the total Fock 
        exchange value.

        With flag @ref code_num = 2, the codes can read output produced by @b VASP.

        With flag @ref lplot, the codes also out puts files containing spatial 
        variation in most of these quantities.


        The input data of this program is read from standard input or from file
        and has the following format:

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

        @b &PPACF
        @b     ...
        @b /
        
        Intermediate results can be saved to disk (see variable @ref lplot in @b &PPACF)
        and later read by pp.x.
        Since the file with intermediate results is formatted, it can be safely 
        transferred to a different machine. This also allows plotting of a 
        linear combination (for instance, energy density differences) by saving 
        two intermediate files and combining them (see variables in @b &PLOT
        from pp.x .)

        All output quantities are in ATOMIC (RYDBERG) UNITS unless otherwise 
        explicitly specified.
    }

    #
    # namelist PPACF
    #

    namelist PPACF {

        var prefix -type CHARACTER {
            info { 
                prefix of files saved by program pw.x 
                prepended to input/output filenames:
                prefix.ecnl, prefix.tcnl, etc.
            }
        }
        
        var outdir -type CHARACTER {
            info {
                directory containing the output data from pw.x, i.e. the same as in pw.x
            }
            default {
                value of the @tt ESPRESSO_TMPDIR environment variable if set;
                current directory ('./') otherwise
            }
        }
        
        var n_lambda -type INTEGER {
            info { 
                Number of fragments in coupling-constant scaling curve. 
                In the default case, only $\lambda=0$ and $\lambda=1$ ends are calculated.

            }
            default {
                1
            }
        }

        var lplot -type LOGICAL {
            info {
                If .True. print out the spatial distribution of energy density. 
                prefix.tclda             the LDA component of kinetic-correlation energy density.
                prefix.tcnl(prefix.tcgc) the non-local (gradient corrected) component of kinetic-correlation energy density.
                prefix.exlda             the LDA component of exchange energy density.
                prefix.eclda             the LDA component of correlation energy density.
                prefix.exgc              the gradient-corrected component of exchange energy density.
                prefix.ecnl(prefix.ecgc) the non-local(gradient-corrected) component of correlation energy density.
                prefix.vcnl 		 If vdW-DF: the non-local correlation-potential variation (at nspin=1).
                prefix.vcnl1,2		 If spin-vdW-DF: spin-reolved non-local correlation-potential variations.
            }
            default {
                .False.
            }
        }

        choose {
            when -test "lplot=.True." {
                label {
                    Option for plot (lplot=.True.): 
                }
                
                var ltks -type LOGICAL {
                    default {
                        .True. 
                    }
                    info {
                        If .True. also print out
                        prefix.tks               the Kohn-Sham kinetic energy density. 
                                                 In case of spin-polarized calculations, prefix.tks1 and prefix.tks2
                                                 save the spin-up and spin-down components.
                    }
                }
            }
        }

        var lfock -type LOGICAL {
            info {
                If .True. calculate the Fock exchange based on input Kohn-Sham orbitals.
            }
            default {
                .False.
            }
        }

        choose {
            when -test "lfock=.True." {
                label {
                    Option for Fock exchange (lfock=.True.):
                }

                var use_ace -type LOGICAL {
                    info {
                        If .True. use Lin Lin's ACE (J. Chem. Theory Comput. 12(5), 2242-2249 (2016), 
                        doi: 10.1021/acs.jctc.6b00092).
                    }
                    default {
                        .True.
                    }
                }
            }
        }

        var code_num -type INTEGER {
            info {
                Select from which code to read output files.
                  1 = Quantum ESPRESSO
                  2 = VASP
                      The codes will read vasprun.xml and CHGCAR from VASP
                      calculations. 
                      Please note that in VASP-based analysis: 
                      - Core charge is ignored.
                      - The ppacf-from-VASP-read-in only works for VASP 
                        calculations done in PBE, revPBE, vdW-DF, vdW-DF2, or vdW-DF-cx 
                      - The ppacf-from-VASP-read-in only always uses the full Ecnl kernel
                        for coupling-constant scaling analysis of vdW-DF versions.
                      - Wavefunction based analysis (Fock exchange energy and 
                        Kohn-Sham kinetic energy) are not available from VASP
                      - When @ref lplot = .True., the code will also print out 
                        charge density in prefix.chg (prefix.chg1 and prefix.chg2 
                        save the spin-up and spin-down components in case of 
                        spin-polarized calculations), which can be processed by @b pp.x.
            }
            default {
                1
            }
        }

        var vdW_analysis -type INTEGER {
            info {
                Select type of vdw kernel table used in ppacf coupling-constant scaling 
                analysis of nonlocal-correlations in vdW-DF versions:
                - vdW_analysis = 0: Full Ecnl kenel of vdW-DF method
                - vdW_analysis = 1: The cumulant- or susceptibility-Ecnl kernel component 
                - vdW_analysis = 2: The pure-vdW-Ecnl kernel component 
                See IOP JCPM (2020) for presentation of the latter two (non-default) options
            }
            default {
                o
            }
        }
    
    }
    # END of namelist PPACF

}