*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: ppacf.x / PWscf / Quantum ESPRESSO (version: 7.5) ------------------------------------------------------------------------ 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 +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Description: prefix of files saved by program pw.x prepended to input/output filenames: prefix.ecnl, prefix.tcnl, etc. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Description: directory containing the output data from pw.x, i.e. the same as in pw.x Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: n_lambda Type: INTEGER Description: Number of fragments in coupling-constant scaling curve. In the default case, only $\lambda=0$ and $\lambda=1$ ends are calculated. Default: 1 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lplot Type: LOGICAL Description: 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. +-------------------------------------------------------------------- ________________________________________________________________________ * IF lplot=.True. : OPTION FOR PLOT (LPLOT=.TRUE.): +-------------------------------------------------------------------- Variable: ltks Type: LOGICAL Default: .True. Description: 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. +-------------------------------------------------------------------- ENDIF ________________________________________________________________________ +-------------------------------------------------------------------- Variable: lfock Type: LOGICAL Description: If .True. calculate the Fock exchange based on input Kohn-Sham orbitals. Default: .False. +-------------------------------------------------------------------- ________________________________________________________________________ * IF lfock=.True. : OPTION FOR FOCK EXCHANGE (LFOCK=.TRUE.): +-------------------------------------------------------------------- Variable: use_ace Type: LOGICAL Description: If .True. use Lin Lin's ACE (J. Chem. Theory Comput. 12(5), 2242-2249 (2016), doi: 10.1021/acs.jctc.6b00092). Default: .True. +-------------------------------------------------------------------- ENDIF ________________________________________________________________________ +-------------------------------------------------------------------- Variable: code_num Type: INTEGER Description: 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 "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. Default: 1 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: vdW_analysis Type: INTEGER Description: 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====================================================== This file has been created by helpdoc utility on Wed Sep 03 14:28:59 CEST 2025