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# Help-file automatically created by helpdoc utility
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# ------------------------------------------------------------------------
help prefix -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>prefix</b></big>
</li>
<br><li> <em>Type: </em>CHARATER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
prefix of files saved by program pw.x
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help outdir -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>outdir</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em>
value of the ESPRESSO_TMPDIR environment variable if set;
current directory ('./') otherwise
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
directory containing the input data,
i.e. the same as in pw.x
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help filplot -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>filplot</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
file "filplot" contains the quantity selected by plot_num
(can be saved for further processing)
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help plot_num -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>plot_num</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
selects what to save in filplot:

   0  = electron (pseudo-)charge density

   1  = total potential V_bare + V_H + V_xc

   2  = local ionic potential V_bare

   3  = local density of states at e_fermi
        (number of states per volume, in bohr^3,
         per energy unit, in Ry)

   4  = local density of electronic entropy

   5  = STM images
        Tersoff and Hamann, PRB 31, 805 (1985)

   6  = spin polarization (rho(up)-rho(down))

   7  = contribution of a selected wavefunction to the
        (pseudo-)charge density. For norm-conserving PPs,
        |psi|^2 (psi=selected wavefunction). Noncollinear case:
        contribution of the given state to the charge or
        to the magnetization along the direction indicated
        by spin_component (0 = charge, 1 = x, 2 = y, 3 = z )

   8  = electron localization function (ELF)

   9  = charge density minus superposition of atomic densities

   10 = integrated local density of states (ILDOS)
        from emin to emax (emin, emax in eV)
        if emax is not specified, emax=E_fermi

   11 = the V_bare + V_H potential

   12 = the sawtooth electric field potential (if present)

   13 = the noncollinear magnetization.

   17 = all-electron valence charge density
        can be performed for PAW calculations only
        requires a very dense real-space grid!

   18 = The exchange and correlation magnetic field in
        the noncollinear case

   19 = Reduced density gradient
        (J. Chem. Theory Comput. 7, 625 (2011))
        Set the isosurface between 0.3 and 0.6 to plot the
        non-covalent interactions (see also plot_num = 20)

   20 = Product of the electron density (charge) and the second
        eigenvalue of the electron-density Hessian matrix;
        used to colorize the RDG plot (plot_num = 19)
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help spin_component -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>spin_component</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 0
               </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
0=total charge (default value),
1=spin up charge,
2=spin down charge.
               </pre></blockquote>
</ul>      
      

      <ul>
<li> <em>Variable: </em><big><b>spin_component</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 0
               </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
0=spin averaged potential (default value),
1=spin up potential,
2=spin down potential.
               </pre></blockquote>
</ul>      
      

      <ul>
<li> <em>Variable: </em><big><b>spin_component</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Noncollinear case only:
plot the contribution of the given state to the charge
or to the magnetization along the direction indicated
by spin_component:
   0 = charge (default),
   1 = x,
   2 = y,
   3 = z.

Ignored in unpolarized or LSDA case
               </pre></blockquote>
</ul>      
      

      <ul>
<li> <em>Variable: </em><big><b>spin_component</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
for LSDA case only: plot the contribution to ILDOS of
0 = spin-up + spin-down (default)
1 = spin-up   only
2 = spin-down only
               </pre></blockquote>
</ul>      
      

      <ul>
<li> <em>Variable: </em><big><b>spin_component</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 0
               </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
0=absolute value (default value)
1=x component of the magnetization
2=y component of the magnetization
3=z component of the magnetization
               </pre></blockquote>
</ul>      
      

      <ul>
<li> <em>Variable: </em><big><b>spin_component</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 0
               </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
0=total charge (default value),
1=spin up charge,
2=spin down charge.
               </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help sample_bias -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>sample_bias</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
the bias of the sample (Ry) in stm images
               </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help kpoint -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>kpoint</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Unpolarized and noncollinear case:   k-point to be plotted
LSDA:  k-point and spin polarization to be plotted
(spin-up and spin-down correspond to different k-points!)
               </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help kband -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>kband</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
band to be plotted
               </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help lsign -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>lsign</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
if true and k point is Gamma, plot |psi|^2 sign(psi)
               </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help emin -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>emin</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
lower energy boundary (in eV)
               </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help emax -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>emax</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
upper energy boundary (in eV), i.e. compute
ILDOS from emin to emax
               </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help nfile -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>nfile</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 1
         </li>
<br><li> <em>Status: </em> OPTIONAL
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
the number of data files
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help filepp -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variables: </em><big><b>filepp(i), i=1,nfile</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> filepp(1)=filplot
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
nfile = 1 : file containing the quantity to be plotted
nfile &gt; 1 : see "weight"
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help weight -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variables: </em><big><b>weight(i), i=1,nfile</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Default: </em> weight(1)=1.0
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
weighing factors: assuming that rho(i) is the quantity
read from filepp(i), the quantity that will be plotted is:
weight(1)*rho(1) + weight(2)*rho(2) + weight(3)*rho(3)+...
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help iflag -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>iflag</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
0 1D plot of the spherical average
1 1D plot
2 2D plot
3 3D plot
4 2D polar plot on a sphere
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help output_format -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>output_format</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
(ignored on 1D plot)
0  format suitable for gnuplot   (1D)
1  format suitable for contour.x (2D)
2  format suitable for plotrho   (2D)
3  format suitable for XCRYSDEN  (2D or user-supplied 3D region)
4  format suitable for gOpenMol  (3D)
   (formatted: convert to unformatted *.plt)
5  format suitable for XCRYSDEN  (3D, using entire FFT grid)
6  format as gaussian cube file  (3D)
   (can be read by many programs)
7  format suitable for gnuplot   (2D) x, y, f(x,y)
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help fileout -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>fileout</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> standard output
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
name of the file to which the plot is written
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help interpolation -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>interpolation</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> "fourier"
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
type of interpolation: "fourier" or "bspline" (EXPERIMENTAL!)
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help e1 -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variables: </em><big><b>e1(i), i=1,3</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
3D vector which determines the plotting line
               </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help x0 -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variables: </em><big><b>x0(i), i=1,3</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
3D vector, origin of the line
               </pre></blockquote>
</ul>      
      

      <ul>
<li> <em>Variables: </em><big><b>x0(i), i=1,3</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
3D vector, origin of the plane
               </pre></blockquote>
</ul>      
      

      <ul>
<li> <em>Variables: </em><big><b>x0(i), i=1,3</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
3D vector, origin of the parallelepiped

x0 is in alat units !
               </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help nx -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>nx</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
number of points in the line:
rho(i) = rho( x0 + e1 * (i-1)/(nx-1) ), i=1, nx
               </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
grouphelp {e1 e2} -helpfmt helpdoc -helptext {
    <ul>
<li> <em>Variables: </em><big><b>e1(i), 
		e2(i), 
		 
		  i=1,3</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
3D vectors which determine the plotting plane
(must be orthogonal)
               </pre></blockquote>
</ul>
    
}


# ------------------------------------------------------------------------
grouphelp {nx ny} -helpfmt helpdoc -helptext {
    <ul>
<li> <em>Variables: </em><big><b>nx, ny</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Number of points in the plane:

rho(i,j) = rho( x0 + e1 * (i-1)/(nx-1)
               + e2 * (j-1)/(ny-1) ), i=1,nx ; j=1,ny
               </pre></blockquote>
</ul>
    

    <ul>
<li> <em>Variables: </em><big><b>nx, ny</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Number of points in the polar plane:

    phi(i)   = 2 pi * (i - 1)/(nx-1), i=1, nx
    theta(j) =   pi * (j - 1)/(ny-1), j=1, ny
               </pre></blockquote>
</ul>
    
}


# ------------------------------------------------------------------------
grouphelp {e1 e2 e3} -helpfmt helpdoc -helptext {
    <ul>
<li> <em>Variables: </em><big><b>e1(i), 
		e2(i), 
		e3(i), 
		 
		  i=1,3</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
3D vectors which determine the plotting parallelepiped
(if present, must be orthogonal)

e1, e2, and e3 are in alat units !
               </pre></blockquote>
</ul>
    
}


# ------------------------------------------------------------------------
grouphelp {nx ny nz} -helpfmt helpdoc -helptext {
    <ul>
<li> <em>Variables: </em><big><b>nx, ny, nz</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Number of points in the parallelepiped:

rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
                     + e2 * (j-1)/ny
                     + e3 * (k-1)/nz ),
                i = 1, nx ; j = 1, ny ; k = 1, nz

- If output_format = 3 (XCRYSDEN), the above variables
are used to determine the grid to plot.

- If output_format = 5 (XCRYSDEN), the above variables
are ignored, the entire FFT grid is written in the
XCRYSDEN format - works for any crystal axis (VERY FAST)

- If e1, e2, e3, x0 are present, e1 e2 e3 are parallel
to xyz and parallel to crystal axis, a subset of the
FFT grid that approximately covers the parallelepiped
defined by e1, e2, e3, x0, is written (presently only
if output_format = 4, i.e. gopenmol format) - works only
if the crystal axis are parallel to xyz

- Otherwise, the required 3D grid is generated from the
Fourier components (may be VERY slow)
               </pre></blockquote>
</ul>
    
}


# ------------------------------------------------------------------------
help radius -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>radius</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Radius of the sphere (alat units), centered at (0,0,0)
               </pre></blockquote>
</ul>      
      
}

