mirror of https://gitlab.com/QEF/q-e.git
798 lines
20 KiB
Tcl
798 lines
20 KiB
Tcl
|
||
#
|
||
# Help-file automatically created by helpdoc utility
|
||
#
|
||
# !!! DO NOT EDIT: CHANGES WILL BE LOST !!!
|
||
#
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help prefix -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>prefix</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>CHARACTER</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 <tt>ESPRESSO_TMPDIR</tt> 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 specific energy or grid of energies
|
||
(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 selected wavefunction(s) 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), "doi:10.1021/ct100641a" )
|
||
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)
|
||
|
||
21 = all-electron charge density (valence+core).
|
||
For PAW calculations only; requires a very dense real-space grid.
|
||
</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>Variables: </em><big><b>spin_component(i), i=1,2</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Default: </em> 0
|
||
</li>
|
||
<br><li> <em>Status: </em> OPTIONAL
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
<b>Noncollinear case only:</b>
|
||
plot the contribution of the given state(s) to the charge
|
||
or to the magnetization along the direction(s) indicated
|
||
by spin_component:
|
||
0 = charge (default),
|
||
1 = x,
|
||
2 = y,
|
||
3 = z.
|
||
|
||
Ignored in unpolarized or LSDA case
|
||
|
||
To plot a single component ispin, specify spin_component=ispin or spin_component(1)=ispin
|
||
To plot a range of components [imin, imax], specify spin_component(1)=imin and spin_component(2)=imax
|
||
</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>
|
||
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 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>Default: </em> e_fermi
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
lower boundary of energy grid (in eV).
|
||
|
||
Defaults to Fermi energy.
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
|
||
<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>Status: </em> OPTIONAL
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
upper boundary of energy grid (in eV).
|
||
|
||
If not specified, LDOS is computed just for energy "emin"
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
|
||
<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 delta_e -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>delta_e</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> 0.1
|
||
</li>
|
||
<br><li> <em>Status: </em> OPTIONAL
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
spacing of energy grid (in eV).
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help degauss_ldos -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variable: </em><big><b>degauss_ldos</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>REAL</li>
|
||
<br><li> <em>Default: </em> degauss (converted to eV)
|
||
</li>
|
||
<br><li> <em>Status: </em> OPTIONAL
|
||
</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
broadening of energy levels for LDOS (in eV).
|
||
|
||
Defaults to broadening degauss specified for electronic smearing
|
||
in pw.x calculation.
|
||
</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>Variables: </em><big><b>kpoint(i), i=1,2</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Unpolarized and noncollinear case:
|
||
k-point(s) to be plotted
|
||
LSDA:
|
||
k-point(s) and spin polarization to be plotted
|
||
(spin-up and spin-down correspond to different k-points!)
|
||
|
||
To plot a single kpoint ikpt, specify kpoint=ikpt or kpoint(1)=ikpt
|
||
To plot a range of kpoints [imin, imax], specify kpoint(1)=imin and kpoint(2)=imax
|
||
</pre></blockquote>
|
||
</ul>
|
||
|
||
}
|
||
|
||
|
||
# ------------------------------------------------------------------------
|
||
help kband -helpfmt helpdoc -helptext {
|
||
<ul>
|
||
<li> <em>Variables: </em><big><b>kband(i), i=1,2</b></big>
|
||
</li>
|
||
<br><li> <em>Type: </em>INTEGER</li>
|
||
<br><li> <em>Description:</em>
|
||
</li>
|
||
<blockquote><pre>
|
||
Band(s) to be plotted.
|
||
|
||
To plot a single band ibnd, specify kband=ibnd or kband(1)=ibnd
|
||
To plot a range of bands [imin, imax], specify kband(1)=imin and kband(2)=imax
|
||
</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 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 to read
|
||
</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 > 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:
|
||
</pre>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'fourier'</b></tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||
</pre></dd>
|
||
</dl>
|
||
<dl style="margin-left: 1.5em;">
|
||
<dt><tt><b>'bspline'</b> :</tt></dt>
|
||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> (EXPERIMENTAL)
|
||
</pre></dd>
|
||
</dl>
|
||
</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 (in alat units)
|
||
</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 (in alat units)
|
||
</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 (in alat units)
|
||
</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 (in alat units)
|
||
|
||
BEWARE: <b>e1</b> and <b>e2</b> 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, and "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>
|
||
|
||
}
|
||
|