mirror of https://gitlab.com/QEF/q-e.git
185 lines
8.1 KiB
Plaintext
185 lines
8.1 KiB
Plaintext
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
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------------------------------------------------------------------------
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INPUT FILE DESCRIPTION
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Program: ppacf.x / PWscf / Quantum ESPRESSO (version: 7.3.1)
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------------------------------------------------------------------------
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Purpose of ppacf.x:
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ACF analysis and print files to track signatures of binding
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(PRB 97, 085115 (2018)).
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For an illustration of how to use this code to set hybrid mixing
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value, please refer to JCP 148, 194115 (2018) doi: 10.1063/1.5012870.
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The code reads the output produced by pw.x, extracts and calculates
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$E_{c}^{nl}$, $T_{c}^{nl}$, $E_{c,\lambda}^{LDA}$, $E_{c,\lambda}^{nl}$,
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$E_{xc,\lambda}$, $T_c^{LDA}$.
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If "lfock" is set to .True., the code also computes the total Fock
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exchange value.
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With flag "code_num" = 2, the codes can read output produced by VASP.
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With flag "lplot", the codes also out puts files containing spatial
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variation in most of these quantities.
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The input data of this program is read from standard input or from file
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and has the following format:
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Structure of the input data:
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============================
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&PPACF
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...
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/
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Intermediate results can be saved to disk (see variable "lplot" in &PPACF)
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and later read by pp.x.
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Since the file with intermediate results is formatted, it can be safely
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transferred to a different machine. This also allows plotting of a
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linear combination (for instance, energy density differences) by saving
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two intermediate files and combining them (see variables in &PLOT
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from pp.x .)
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All output quantities are in ATOMIC (RYDBERG) UNITS unless otherwise
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explicitly specified.
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========================================================================
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NAMELIST: &PPACF
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+--------------------------------------------------------------------
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Variable: prefix
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Type: CHARACTER
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Description: prefix of files saved by program pw.x
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prepended to input/output filenames:
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prefix.ecnl, prefix.tcnl, etc.
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: outdir
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Type: CHARACTER
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Description: directory containing the output data from pw.x, i.e. the same as in pw.x
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Default: value of the ESPRESSO_TMPDIR environment variable if set;
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current directory ('./') otherwise
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: n_lambda
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Type: INTEGER
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Description: Number of fragments in coupling-constant scaling curve.
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In the default case, only $\lambda=0$ and $\lambda=1$ ends are calculated.
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Default: 1
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: lplot
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Type: LOGICAL
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Description: If .True. print out the spatial distribution of energy density.
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prefix.tclda the LDA component of kinetic-correlation energy density.
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prefix.tcnl(prefix.tcgc) the non-local (gradient corrected) component of kinetic-correlation energy density.
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prefix.exlda the LDA component of exchange energy density.
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prefix.eclda the LDA component of correlation energy density.
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prefix.exgc the gradient-corrected component of exchange energy density.
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prefix.ecnl(prefix.ecgc) the non-local(gradient-corrected) component of correlation energy density.
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prefix.vcnl If vdW-DF: the non-local correlation-potential variation (at nspin=1).
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prefix.vcnl1,2 If spin-vdW-DF: spin-reolved non-local correlation-potential variations.
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Default: .False.
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+--------------------------------------------------------------------
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________________________________________________________________________
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* IF lplot=.True. :
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OPTION FOR PLOT (LPLOT=.TRUE.):
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+--------------------------------------------------------------------
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Variable: ltks
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Type: LOGICAL
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Default: .True.
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Description: If .True. also print out
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prefix.tks the Kohn-Sham kinetic energy density.
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In case of spin-polarized calculations, prefix.tks1 and prefix.tks2
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save the spin-up and spin-down components.
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+--------------------------------------------------------------------
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ENDIF
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________________________________________________________________________
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+--------------------------------------------------------------------
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Variable: lfock
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Type: LOGICAL
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Description: If .True. calculate the Fock exchange based on input Kohn-Sham orbitals.
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Default: .False.
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+--------------------------------------------------------------------
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________________________________________________________________________
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* IF lfock=.True. :
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OPTION FOR FOCK EXCHANGE (LFOCK=.TRUE.):
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+--------------------------------------------------------------------
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Variable: use_ace
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Type: LOGICAL
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Description: If .True. use Lin Lin's ACE (J. Chem. Theory Comput. 12(5), 2242-2249 (2016),
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doi: 10.1021/acs.jctc.6b00092).
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Default: .True.
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+--------------------------------------------------------------------
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ENDIF
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________________________________________________________________________
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+--------------------------------------------------------------------
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Variable: code_num
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Type: INTEGER
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Description: Select from which code to read output files.
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1 = Quantum ESPRESSO
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2 = VASP
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The codes will read vasprun.xml and CHGCAR from VASP
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calculations.
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Please note that in VASP-based analysis:
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- Core charge is ignored.
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- The ppacf-from-VASP-read-in only works for VASP
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calculations done in PBE, revPBE, vdW-DF, vdW-DF2, or vdW-DF-cx
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- The ppacf-from-VASP-read-in only always uses the full Ecnl kernel
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for coupling-constant scaling analysis of vdW-DF versions.
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- Wavefunction based analysis (Fock exchange energy and
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Kohn-Sham kinetic energy) are not available from VASP
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- When "lplot" = .True., the code will also print out
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charge density in prefix.chg (prefix.chg1 and prefix.chg2
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save the spin-up and spin-down components in case of
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spin-polarized calculations), which can be processed by pp.x.
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Default: 1
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+--------------------------------------------------------------------
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+--------------------------------------------------------------------
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Variable: vdW_analysis
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Type: INTEGER
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Description: Select type of vdw kernel table used in ppacf coupling-constant scaling
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analysis of nonlocal-correlations in vdW-DF versions:
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- vdW_analysis = 0: Full Ecnl kenel of vdW-DF method
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- vdW_analysis = 1: The cumulant- or susceptibility-Ecnl kernel component
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- vdW_analysis = 2: The pure-vdW-Ecnl kernel component
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See IOP JCPM (2020) for presentation of the latter two (non-default) options
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Default: o
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+--------------------------------------------------------------------
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===END OF NAMELIST======================================================
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This file has been created by helpdoc utility on Fri Dec 15 09:55:21 CET 2023
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