ppacf.x: input description

# Input File Description ## Program: ppacf.x / PWscf / Quantum Espresso (version 6.3 with ppacf patch)
> > ### TABLE OF CONTENTS INTRODUCTION &PPACF prefix | outdir | n_lambda | lplot | ltks | lfock | use_ace | code_num | pseudo_dir | vdw_table_name ### INTRODUCTION
> >     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 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 lfock is set to .True., the code also computes the total Fock
> >     exchange value.

> >     With flag code_num = 2, the codes can read output produced by VASP.

> >     With flag 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:

> >     Structure of the input data:
> >     ============================

> >     &PPACF
> >     ...
> >     /

> >     Intermediate results can be saved to disk (see variable lplot in &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 &PLOT
> >     from pp.x .)

> >     All output quantities are in ATOMIC (RYDBERG) UNITS unless otherwise
> >     explicitly specified.
## Namelist: &PPACF
prefix | CHARACTER
>     prefix of files saved by program pw.x
>     prepended to input/output filenames:
>     prefix.ecnl, prefix.tcnl, etc.
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outdir | CHARACTER
Default: | value of the `ESPRESSO_TMPDIR` environment variable if set; current directory ('./') otherwise
>     directory containing the output data from pw.x, i.e. the same as in pw.x
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n_lambda | INTEGER
Default: | 1
>     Number of fragments in coupling-constant scaling curve.
>     In the default case, only $\lambda=0$ and $\lambda=1$ ends are calculated.
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lplot | LOGICAL
Default: | .False.
>     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.
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> IF `lplot=.True. :`
> Option for plot (lplot=.True.):
> ltks | LOGICAL
> Default: | .True.
> >     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.
> [Back to Top]
lfock | LOGICAL
Default: | .False.
>     If .True. calculate the Fock exchange based on input Kohn-Sham orbitals.
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> IF `lfock=.True. :`
> Option for Fock exchange (lfock=.True.):
> use_ace | LOGICAL
> Default: | .True.
> >     If .True. use Lin Lin's ACE (J. Chem. Theory Comput. 12(5), 2242-2249 (2016),
> >     doi: 10.1021/acs.jctc.6b00092).
> [Back to Top]
code_num | INTEGER
Default: | 1
>     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.
>           - Wavefunction based analysis (Fock exchange energy and
>             Kohn-Sham kinetic energy) are not available.
>           - When 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 pp.x.
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pseudo_dir | CHARACTER
Default: | value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise
>     Directory containing pseudopotential files (and vdw kernel table).
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vdw_table_name | CHARACTER
Default: | "vdW_kernel_table"
>     The vdw kernel table (in Quantum ESPRESSO format).
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