pdos.tcl

::pwtk::pdos_plot

::pwtk::pdos_plot

SYNOPSIS

proc ::pwtk::pdos_plot {args} {

USAGE

   ::pwtk::pdos_plot  ?SPECIFIC-OPTIONS?  ?PLOTTING-OPTIONS?  PDOSFILE_ORBITAL_LIST  ?HEAD?

   where SPECIFIC-OPTIONS are:

       -e  E_FERMI|PWO_FILE
       -o  ORIENT

   For PLOTTING-OPTIONS, see: ::pwtk::plot.
   Ignored PLOTTING-OPTIONS: -u

   A more detailed description of SPECIFIC-OPTIONS and ARGUMENTS is provided below.

DESCRIPTION

Visualize the specified PDOS components as a "single-plot" with aid of Gnuplot.

SPECIFIC OPTIONS

See ::pwtk::pdos_multiplot

PLOTTING OPTIONS

See ::pwtk::plot

ARGUMENTS

PDOSFILE_ORBITAL_LIST -- list of projwfc.x PDOS files and the corresponding orbital-expressions (see below)
HEAD -- (optional, default = plot-X, X = integer)) rootname for the generated plot files: $HEAD.gp and, for file terminals, $HEAD.EXT, where EXT = image type

The structure of the PDOSFILE_ORBITAL_LIST list is the following:

    set PDOSFILE_ORBITAL_LIST {
           pdosFile1 orbitalExpression1
           pdosFile2 orbitalExpression2
           pdosFile3 orbitalExpression3
           ...       ...
    }

EXAMPLE

    set PDOSFILE_ORBITAL_LIST {
           pdosFile1 {px + py - 2*pz}
           pdosFile2 {dxy + dxz + dyz - dx2-y2 - dz2}
           pdosFile3 px
    }
    ::pwtk::pdos_plot $PDOSFILE_ORBITAL_LIST pdos-example

EXPLANATION

With the above example, each "file orbitalExpression" pair in $PDOSFILE_ORBITAL_LIST is plotted, implying that three PDOSes are plotted: the first corresponds to px+py-2*pz orbital combination, the second to specified combination of d orbitals, and the third to the px orbital.

THE SYNTAX OF ORBITAL EXPRESSIONS

Orbital expressions are simple mathematical expressions involving orbital labels, defined in the ::pwtk::obitalIndex array (i.e. ldos, s, px,py,pz, dxy,dxz,dxy,dx2y2,dz2), where ldos stands for the sum of all components present in the PDOS file.

In addition to orbital labels, also group-orbitals can be used as defined in the ::pwtk::obitalGroup array. New group-orbitals can be defined with the ::pwtk::orbitalGroup command.

RETURN VALUE

Filename of the created image (for file terminals) or the empty string (for window terminals).

SOURCE

    set xdos PDOS
    set mode single
    printTitle "$xdos plotting"        
    print "Options & arguments :  $args\n"
    
    # parse command-line options & initialize plotting
    set arguments "PDOSFILE_ORBITAL_LIST  ?HEAD?"
    xdosParseOpts_initPlot_
    
    # make a PDOS plot for each list element in $pdosLL    
    
    #
    # filledcurves
    #
    if { $dos_fill } {
        set lt 1
        foreach {pdos orbExpr} $pdosLL {
            set kres [pdos_kresolved $pdos]
            set spin [pdos_spin $pdos]
            set Ei   [expr 1 + $kres]     
            set using [gp_using_ $kres $spin $orbExpr up_i_]
            
            append plot "     '$pdos' u (\$$Ei-Efermi):(\$$Ei-Efermi <= 0.0 ? $using : 0/0) not w filledcurve y1=0.0 lt $lt, \\\n"

            if { $spin } {
                set using [gp_using_ $kres $spin $orbExpr dw_i_]
                append plot "     '$pdos' u (\$$Ei-Efermi):(\$$Ei-Efermi <= 0.0 ? -1*($using) : 0/0) not w filledcurve y1=0.0 lt $lt, \\\n"
            }
            incr lt
        }
        append plot "    \\\n"
    }

    #
    # lines
    #   
    set lt 1
    foreach {pdos orbExpr} $pdosLL {
        set kres [pdos_kresolved $pdos]
        set spin [pdos_spin $pdos]
        set Ei   [expr 1 + $kres]
        set using [gp_using_ $kres $spin $orbExpr up_i_]
        set orb   [regsub -all { +} $orbExpr {}]; # condensed orbital expression
        if { $lt > 1 } {
            append plot ", \\\n"
        }
        set title "$orb ($pdos)"
        append plot "     '$pdos' u (\$$Ei-Efermi):($using) t '$title' w l lt $lt lw 2"
            
        if { $spin } {
            set using [gp_using_ $kres $spin $orbExpr dw_i_]
            append plot ", \\
     '$pdos' u (\$$Ei-Efermi):(-1*($using)) not w l lt $lt lw 2"
        }
        incr lt
    }
    $gp plot $plot

    return [::pwtk::gp::execDisplay_ $gp opt]
}

TABLE OF CONTENTS

::pwtk::pdos_plot