*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***

------------------------------------------------------------------------
INPUT FILE DESCRIPTION

Program: molecularpdos.x / PWscf / Quantum ESPRESSO (version: 7.2)
------------------------------------------------------------------------


Purpose of molecularpdos.x:
    Takes the projections onto orthogonalized atomic wavefunctions
    as computed by projwfc.x (see outdir/prefix.save/atomic_proj.xml)
    to build an LCAO-like representation of the eigenvalues of a system
    "full" and "part" of it (each should provide its own atomic_proj.xml file).
    Then the eigenvectors of the full system are projected onto the ones
    of the part. For example, to decompose the PDOS of an adsorbed molecule
    into its molecular orbital, as determined by a gas-phase calculation.

Reference:
    An explanation of the keywords and the implementation
    is provided in Scientific Reports | 6:24603 (2016)
    DOI: 10.1038/srep24603 (Supp. Info).


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

   &INPUTMOPDOS
     ...
   /



========================================================================
NAMELIST: &INPUTMOPDOS

   +--------------------------------------------------------------------
   Variables:      xmlfile_full, xmlfile_part
   
   Type:           CHARACTER
   Description:    xml files with atomic projections (produced by projwfc.x)
                   for the full system and its molecular part
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       i_atmwfc_beg_full
   
   Type:           INTEGER
   Default:        1
   Description:    first atomic wavefunction of the full system
                   considered for the projection
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       i_atmwfc_end_full
   
   Type:           INTEGER
   Default:        0, i.e., all atomic wavefunctions
   Description:    last atomic wavefunction of the full system
                   considered for the projection
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       i_atmwfc_beg_part
   
   Type:           INTEGER
   Default:        1
   Description:    first atomic wavefunction of the molecular part
                   considered for the projection
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       i_atmwfc_end_part
   
   Type:           INTEGER
   Default:        0, i.e., all atomic wavefunctions
   Description:    first atomic wavefunction of the molecular part
                   considered for the projection
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       i_bnd_beg_full
   
   Type:           INTEGER
   Default:        1
   Description:    first eigenstate of the full system to be taken
                   into account for the projection
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       i_bnd_end_full
   
   Type:           INTEGER
   Default:        0, i.e., all eigenstates
   Description:    last eigenstate of the full system to be taken
                   into account for the projection
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       i_bnd_beg_part
   
   Type:           INTEGER
   Default:        1
   Description:    first eigenstate of the molecular part to be taken
                   into account for the projection
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       i_bnd_end_part
   
   Type:           INTEGER
   Default:        0, i.e., all eigenstates
   Description:    last eigenstate of the molecular part to be taken
                   into account for the projection
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       fileout
   
   Type:           CHARACTER
   Description:    prefix for output files containing molecular PDOS(E)
   Default:        'molecularpdos'
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       ngauss
   
   Type:           INTEGER
   Default:        0
   Description:    Type of gaussian broadening:
                       0 ... Simple Gaussian (default)
                       1 ... Methfessel-Paxton of order 1
                      -1 ... "cold smearing" (Marzari-Vanderbilt-DeVita-Payne)
                     -99 ... Fermi-Dirac function
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       degauss
   
   Type:           REAL
   Default:        0.0
   Description:    gaussian broadening, Ry (not eV!)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variables:      Emin, Emax
   
   Type:           REAL
   Default:        (band extrema)
   Description:    min & max energy (eV) for DOS plot
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       DeltaE
   
   Type:           REAL
   Default:        0.01
   Description:    energy grid step (eV)
   +--------------------------------------------------------------------
   
   +--------------------------------------------------------------------
   Variable:       kresolveddos
   
   Type:           LOGICAL
   Default:        .false.
   Description:    if .true. the k-resolved DOS is computed: not summed over
                   all k-points but written as a function of the k-point index.
                   In this case all k-point weights are set to unity
   +--------------------------------------------------------------------
   
===END OF NAMELIST======================================================



:::: Notes

   
   ::: Format of output files
   
      Projections are written to standard output.
      
      The molecular projected DOS is written to the file "fileout".mopdos.
      
      * The format for the spin-unpolarized case is:
            index_of_molecular_orbital E MOPDOS(E)
            ...
      
      * The format for the collinear, spin-polarized case is:
            index_of_molecular_orbital E MOPDOSup(E) MOPDOSdw(E)
            ...
      
      The file "fileout".mopdos_tot contains the sum
      over the molecular orbitals.
      
      * The format for the spin-unpolarized case is:
            E MOPDOS(E)
            ...
      
      * The format for the collinear, spin-polarized case is:
            E MOPDOSup(E) MOPDOSdw(E)
            ...
      
      All DOS(E) are in states/eV plotted vs E in eV
      

   
   ::: Important notices
   
      * The atomic wavefunctions identified by the ranges
        i_atmwfc_beg_full:i_atmwfc_end_full (full system) and
        i_atmwfc_beg_part:i_atmwfc_end_part (molecular part)
        should correspond to the same atomic states. See the
        header of the output of projwfc.x for more information.
      
      * If using k-points, the same unit cell and the same
        k-points should be used in computing the molecular part,
        unless you really know what you are doing.
      
      * The tetrahedron method is presently not implemented.
      
      * Gaussian broadening is used in all cases
        (with ngauss and degauss values from input).
      


This file has been created by helpdoc utility on Sat Mar 18 15:50:16 CET 2023
