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# Help-file automatically created by helpdoc utility
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# ------------------------------------------------------------------------
help title_line -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>title_line</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Title of the job, i.e., a line that is reprinted on output.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help amass -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variables: </em><big><b>amass(i), i=1,ntyp</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Default: </em> 0.0
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Atomic mass [amu] of each atomic type.
If not specified, masses are read from data file.
         </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;
<br> current directory ('./') otherwise
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Directory containing input, output, and scratch files;
must be the same as specified in the calculation of
the unperturbed system.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
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>Default: </em> 'pwscf'
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Prepended to input/output filenames; must be the same
used in the calculation of unperturbed system.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help niter_ph -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>niter_ph</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> maxter=100
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Maximum number of iterations in a scf step. If you want
more than 100, edit variable "maxter" in PH/phcom.f90
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help tr2_ph -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>tr2_ph</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Default: </em> 1e-12
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre> Threshold for self-consistency.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help alpha_mix -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>alpha_mix(niter)</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Default: </em> alpha_mix(1)=0.7
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Mixing factor (for each iteration) for updating
the scf potential:

vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help nmix_ph -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>nmix_ph</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 4
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre> Number of iterations used in potential mixing.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help verbosity -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>verbosity</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> 'default'
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote>
<pre> Options are:
            </pre>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'debug'</b>, <b>'high'</b>, <b>'medium'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> verbose output
            </pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'low'</b>, <b>'default'</b>, <b>'minimal'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> short output
            </pre></dd>
</dl>
</blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help reduce_io -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>reduce_io</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre> Reduce I/O to the strict minimum.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help max_seconds -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>max_seconds</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Default: </em> 1.d7
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre> Maximum allowed run time before the job stops smoothly.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help fildyn -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>fildyn</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> 'matdyn'
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre> File where the dynamical matrix is written.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help fildrho -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>fildrho</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> ' '
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
File where the charge density responses are written. Note that the file
will actually be saved as <b>${outdir}/_ph0/${prefix}.${fildrho}1</b>
where  <b>${outdir},</b> <b>${prefix}</b> and <b>${fildrho}</b> are the values of the
corresponding input variables
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help fildvscf -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>fildvscf</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> ' '
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
File where the the potential variation is written
(for later use in electron-phonon calculation, see also fildrho).
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help epsil -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>epsil</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. in a q=0 calculation for a non metal the
macroscopic dielectric constant of the system is
computed. Do not set "epsil" to .true. if you have a
metallic system or q/=0: the code will complain and stop.

Note: the input value of "epsil" will be ignored if "ldisp"=.true.
(the code will automatically set "epsil" to .false. for metals,
to .true. for insulators: see routine PHonon/PH/prepare_q.f90).
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help lrpa -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>lrpa</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. the dielectric constant is calculated at the
RPA level with DV_xc=0.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help lnoloc -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>lnoloc</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. the dielectric constant is calculated without
local fields, i.e. by setting DV_H=0 and DV_xc=0.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help trans -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>trans</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .true.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. the phonons are computed.
If "trans" .and. "epsil" are .true. effective charges are
calculated.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help lraman -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>lraman</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. calculate non-resonant Raman coefficients
using second-order response as in:
M. Lazzeri and F. Mauri, "PRL 90, 036401 (2003)".
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help eth_rps -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>eth_rps</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Default: </em> 1.0d-9
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre> Threshold for calculation of  Pc R |psi&gt;.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help eth_ns -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>eth_ns</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Default: </em> 1.0e-12
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre> Threshold for non-scf wavefunction calculation.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help dek -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>dek</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Default: </em> 1.0e-3
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre> Delta_xk used for wavefunction derivation wrt k.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help recover -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>recover</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre> If .true. restart from an interrupted run.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help low_directory_check -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>low_directory_check</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. search in the phsave directory only the
                 quantities requested in input.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help only_init -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>only_init</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. only the bands and other initialization quantities are calculated.
(used for GRID parallelization)
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help qplot -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>qplot</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre> If .true. a list of q points is read from input.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help q2d -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>q2d</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. three q points and relative weights are
read from input. The three q points define the rectangle
q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where
0&lt; l,m &lt; 1. The weights are integer and those of points two
and three are the number of points in the two directions.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help q_in_band_form -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>q_in_band_form</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
This flag is used only when qplot is .true. and q2d is
.false.. When .true. each couple of q points q(:,i+1) and
q(:,i) define the line from q(:,i) to q(:,i+1) and nq
points are generated along that line. nq is the weigth of
q(:,i). When .false. only the list of q points given as
input is calculated. The weights are not used.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help electron_phonon -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>electron_phonon</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> ' '
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote>
<pre>
Options are:
            </pre>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'simple'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Electron-phonon lambda coefficients are computed
for a given q and a grid of k-points specified by
the variables nk1, nk2, nk3, k1, k2, k3.
            </pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'interpolated'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Electron-phonon is calculated by interpolation
over the Brillouin Zone as in M. Wierzbowska, et
al. "arXiv:cond-mat/0504077"
            </pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'lambda_tetra'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
The electron-phonon coefficient \lambda_{q \nu}
is calculated with the optimized tetrahedron method.
            </pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'gamma_tetra'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
The phonon linewidth \gamma_{q \nu} is calculated
from the electron-phonon interactions
using the optimized tetrahedron method.
            </pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'epa'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Electron-phonon coupling matrix elements are written
to file prefix.epa.k for further processing by program
epa.x which implements electron-phonon averaged (EPA)
approximation as described in G. Samsonidze &amp; B. Kozinsky,
Adv. Energy Mater. 2018, 1800246 "doi:10.1002/aenm.201800246"
"arXiv:1511.08115"
            </pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'ahc'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Quantities required for the calculation of phonon-induced
electron self-energy are computed and written to the directory
"ahc_dir". The output files can be read by postahc.x for
the calculation of electron self-energy.
Available for both metals and insulators.
"trans"=.false. is required.
            </pre></dd>
</dl>
<pre>
For metals only, requires gaussian smearing (except for 'ahc').

If "trans"=.true., the lambdas are calculated in the same
run, using the same k-point grid for phonons and lambdas.
If "trans"=.false., the lambdas are calculated using
previously saved DeltaVscf in "fildvscf", previously saved
dynamical matrix, and the present punch file. This allows
the use of a different (larger) k-point grid.
            </pre>
</blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help el_ph_nsigma -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>el_ph_nsigma</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 10
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
The number of double-delta smearing values used in an
electron-phonon coupling calculation.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help el_ph_sigma -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>el_ph_sigma</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Default: </em> 0.02
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
The spacing between double-delta smearing values used in
an electron-phonon coupling calculation.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help ahc_dir -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>ahc_dir</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> outdir // 'ahc_dir/'
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Directory where the output binary files are written.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help ahc_nbnd -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>ahc_nbnd</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Status: </em> REQUIRED
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Number of bands for which the electron self-energy is to be computed.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help ahc_nbndskip -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>ahc_nbndskip</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>
Number of bands to exclude when computing the self-energy. Self-energy
is computed for bands with indices from "ahc_nbndskip"+1 to
"ahc_nbndskip"+"ahc_nbnd". "ahc_nbndskip"+"ahc_nbnd" cannot
exceed nbnd of the preceding SCF or NSCF calculation.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help skip_upperfan -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>skip_upperfan</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true., skip calculation of the upper Fan self-energy, which
involves solving the Sternheimer equation.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help lshift_q -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>lshift_q</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Use a wave-vector grid displaced by half a grid step
in each direction - meaningful only when ldisp is .true.
When this option is set, the q2r.x code cannot be used.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help zeu -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>zeu</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> zeu="epsil"
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. in a q=0 calculation for a non metal the
effective charges are computed from the dielectric
response. This is the default algorithm. If "epsil"=.true.
and "zeu"=.false. only the dielectric tensor is calculated.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help zue -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>zue</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. in a q=0 calculation for a non metal the
effective charges are computed from the phonon
density responses. This is an alternative algorithm,
different from the default one (if "trans" .and. "epsil" )
The results should be the same within numerical noise.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help elop -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>elop</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. calculate electro-optic tensor.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help fpol -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>fpol</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. calculate dynamic polarizabilities
Requires "epsil"=.true. ( experimental stage:
see example09 for calculation of methane ).
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help ldisp -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>ldisp</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. the run calculates phonons for a grid of
q-points specified by "nq1", "nq2", "nq3" - for direct
calculation of the entire phonon dispersion.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help nogg -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>nogg</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. disable the "gamma_gamma" trick used to speed
up calculations at q=0 (phonon wavevector) if the sum over
the Brillouin Zone includes k=0 only. The gamma_gamma
trick exploits symmetry and acoustic sum rule to reduce
the number of linear response calculations to the strict
minimum, as it is done in code phcg.x.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help asr -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>asr</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Apply Acoustic Sum Rule to dynamical matrix, effective charges
Works only in conjunction with "gamma_gamma" tricks (see above)
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help ldiag -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>ldiag</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. forces the diagonalization of the dynamical
matrix also when only a part of the dynamical matrix
has been calculated. It is used together with "start_irr"
and "last_irr". If all modes corresponding to a
given irreducible representation have been calculated,
the phonon frequencies of that representation are
correct. The others are zero or wrong. Use with care.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help lqdir -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>lqdir</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. ph.x creates inside outdir a separate subdirectory
for each q vector. The flag is set to .true. when "ldisp"=.true.
and "fildvscf" /= ' ' or when an electron-phonon
calculation is performed. The induced potential is saved
separately for each q inside the subdirectories.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help search_sym -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>search_sym</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .true.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Set it to .false. if you want to disable the mode
symmetry analysis.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
grouphelp {nq1 nq2 nq3} -helpfmt helpdoc -helptext {
    <ul>
<li> <em>Variables: </em><big><b>nq1, nq2, nq3</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 0,0,0
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Parameters of the Monkhorst-Pack grid (no offset) used
when "ldisp"=.true. Same meaning as for nk1, nk2, nk3
in the input of pw.x.
         </pre></blockquote>
</ul>
    
}


# ------------------------------------------------------------------------
grouphelp {nk1 nk2 nk3 k1 k2 k3} -helpfmt helpdoc -helptext {
    <ul>
<li> <em>Variables: </em><big><b>nk1, nk2, nk3, k1, k2, k3</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 0,0,0,0,0,0
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
When these parameters are specified the phonon program
runs a pw non-self consistent calculation with a different
k-point grid thant that used for the charge density.
This occurs even in the Gamma case.
nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid
with offset determined by k1,k2,k3.
         </pre></blockquote>
</ul>
    
}


# ------------------------------------------------------------------------
help diagonalization -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>diagonalization</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> 'david'
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote>
<pre>
Diagonalization method for the non-SCF calculations.
            </pre>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'david'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Davidson iterative diagonalization with overlap matrix
(default). Fast, may in some rare cases fail.
            </pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'cg'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Conjugate-gradient-like band-by-band diagonalization.
Slower than 'david' but uses less memory and is
(a little bit) more robust.
            </pre></dd>
</dl>
</blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help read_dns_bare -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>read_dns_bare</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. the PH code tries to read three files in the DFPT+U
calculation: dns_orth, dns_bare, d2ns_bare.
dns_orth and dns_bare are the first-order variations of
the occupation matrix, while d2ns_bare is the second-order
variation of the occupation matrix. These matrices are
computed only once during the DFPT+U calculation. However,
their calculation (especially of d2ns_bare) is computationally
expensive, this is why they are written to file and then can be
read (e.g. for restart) in order to save time.
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help ldvscf_interpolate -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>ldvscf_interpolate</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
         </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true., use Fourier interpolation of phonon potential
to compute the induced part of phonon potential at each
q point. Results of a dvscf_q2r.x run is needed.
Requires "trans" = .false..
         </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help wpot_dir -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>wpot_dir</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em> outdir // 'w_pot/'
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Directory where the w_pot binary files are written.
Must be the same with wpot_dir used in dvscf_q2r.x.
The real space potential files are stored in wpot_dir
with names ${prefix}.wpot.irc${irc}//"1".
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help do_long_range -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>do_long_range</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true., add the long-range part of the potential
to the Fourier interpolated potential as in:
S. Ponce et al, J. Chem. Phys. 143, 102813 (2015).
Reads dielectric matrix and Born effective charges from
the ${wpot_dir}/tensors.dat file, written in dvscf_q2r.x.
Currently, only the dipole (Frohlich) part is implemented.
The quadrupole part is not implemented.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help do_charge_neutral -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>do_charge_neutral</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true., impose charge neutrality on the Born effective
charges. Used only if "do_long_range" = .true..
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help start_irr -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>start_irr</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 1
            </li>
<br><li> <em>See: </em> last_irr
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Perform calculations only from "start_irr" to "last_irr"
irreducible representations.

IMPORTANT:
   * "start_irr" must be &lt;= 3*nat
   * do not specify "nat_todo" together with
     "start_irr", "last_irr"
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help last_irr -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>last_irr</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 3*nat
            </li>
<br><li> <em>See: </em> start_irr
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Perform calculations only from "start_irr" to "last_irr"
irreducible representations.

IMPORTANT:
   * "start_irr" must be &lt;= 3*nat
   * do not specify "nat_todo" together with
     "start_irr", "last_irr"
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help nat_todo -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>nat_todo</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 0, i.e. displace all atoms
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Choose the subset of atoms to be used in the linear response
calculation: "nat_todo" atoms, specified in input (see below)
are displaced. Can be used to estimate modes for a molecule
adsorbed over a surface without performing a full fledged
calculation. Use with care, at your own risk, and be aware
that this is an approximation and may not work.
IMPORTANT:
   * "nat_todo" &lt;= nat
   * if linear-response is calculated for a given atom, it
     should also be done for all symmetry-equivalent atoms,
     or else you will get incorrect results
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help modenum -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>modenum</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 single-mode phonon calculation : modenum is the index of the
irreducible representation (irrep) into which the reducible
representation formed by the 3*nat atomic displacements are
decomposed in order to perform the phonon calculation.
Note that a single-mode calculation will not give you the
frequency of a single phonon mode: in general, the selected
"modenum" is not an eigenvector. What you get on output is
a column of the dynamical matrix.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help start_q -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>start_q</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> 1
            </li>
<br><li> <em>See: </em> last_q
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Used only when ldisp=.true..
Computes only the q points from "start_q" to "last_q".

IMPORTANT:
   * "start_q" must be &lt;= "nqs" (number of q points found)
   * do not specify "nat_todo" together with
     "start_q", "last_q"
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help last_q -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>last_q</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Default: </em> number of q points
            </li>
<br><li> <em>See: </em> start_q
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Used only when "ldisp"=.true..
Computes only the q points from "start_q" to "last_q".

IMPORTANT
   * "last_q" must be &lt;= "nqs" (number of q points)
   * do not specify "nat_todo" together with
     "start_q", "last_q"
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
grouphelp {dvscf_star_open dvscf_star_dir dvscf_star_ext dvscf_star_basis dvscf_star_pat} -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>dvscf_star</b></big>
</li>
<br><li> <em>Type: </em>STRUCTURE</li>
<br><li> <em>Default: </em> disabled
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
It contains the following components:

<b>dvscf_star%open</b>  (logical, default: .false.)
<b>dvscf_star%dir</b>   (character, default: outdir//"Rotated_DVSCF" or the
                  ESPRESSO_FILDVSCF_DIR environment variable)
<b>dvscf_star%ext</b>   (character, default: "dvscf") the extension to use
                  for the name of the output files, see below
<b>dvscf_star%basis</b> (character, default: "cartesian") the basis on which
                  the rotated dvscf will be saved
<b>dvscf_star%pat</b>   (logical, default: false) save an optional file with the
                  displacement patterns and q vector for each dvscf file

IF dvscf_star%open is .true. use symmetry to compute and store the variation
of the self-consistent potential on every q* in the star of the present q.

The rotated dvscf will then be stored in directory dvscf_star%dir with name
prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates
of the q-point, expressed as fractions in crystalline coordinates
(notice that ph.x reads q-points in cartesian coordinates).
E.g. q_cryst= (0, 0.5, -0.25) -&gt; q_name = "0_1o2_-1o4"

The dvscf can be represented on a basis of cartesian 1-atom displacements
(dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point
(dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'.
Each dvscf file comes with a corresponding pattern file with an additional ".pat"
suffix; this file contains information about the basis and the q-point of the dvscf.

Note: rotating dvscf can require a large amount of RAM memory and can be i/o
      intensive; in its current implementation all the operations are done
      on a single processor.
Note2: this feature is currently untested with image parallelisation.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
grouphelp {drho_star_open drho_star_dir drho_star_ext drho_star_basis drho_star_pat} -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>drho_star</b></big>
</li>
<br><li> <em>Type: </em>STRUCTURE</li>
<br><li> <em>Default: </em> disabled
            </li>
<br><li> <em>See: </em> dvscf_star
            </li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
It contains the following components:

<b>drho_star%open</b>  (logical, default: .false.)
<b>drho_star%dir</b>   (character, default: outdir//"Rotated_DRHO" or the
                 ESPRESSO_FILDRHO_DIR environment variable)
<b>drho_star%ext</b>   (character, default: "drho") the extension to use
                 for the name of the output files, see below
<b>drho_star%basis</b> (character, default: "modes") the basis on which
                 the rotated drho will be saved
<b>drho_star%pat</b>   (logical, default: true) save an optional file with the
                 displacement patterns and q vector for each drho file

Like "dvscf_star", but for the perturbation of the charge density.
Notice that the defaults are different.
            </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
grouphelp {xq1 xq2 xq3} -helpfmt helpdoc -helptext {
    <ul>
<li> <em>Variables: </em><big><b> xq(1)  xq(2)  xq(3)
               </b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
The phonon wavevector, in units of 2pi/a0
(a0 = lattice parameter).
Not used if "ldisp"=.true. or "qplot"=.true.
               </pre></blockquote>
</ul>  
    
}


# ------------------------------------------------------------------------
help nqs -helpfmt helpdoc -helptext {
      <ul>
<li> <em>Variable: </em><big><b>nqs</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Number of q points in the list. Used only if "qplot"=.true.
                     </pre></blockquote>
</ul>      
      
}


# ------------------------------------------------------------------------
help qPoints -helpfmt helpdoc -helptext {
    <ul>
<li> <em>Variables: </em><big><b>xq1, xq2, xq3</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
q-point coordinates; used only with "ldisp"=.true. and qplot=.true.
The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter).
The meaning of these q points and their weights nq depend on the
flags q2d and q_in_band_form. (NB: nq is integer)
                        </pre></blockquote>
</ul><ul>
<li> <em>Variable: </em><big><b>nq</b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
The weight of the q-point; the meaning of nq depends
on the flags q2d and q_in_band_form.
                        </pre></blockquote>
</ul>   
    
}


# ------------------------------------------------------------------------
help nat_todo_list -helpfmt helpdoc -helptext {
    <ul>
<li> <em>Variables: </em><big><b> atom(1)  atom(2) ... atom(nat_todo)
               </b></big>
</li>
<br><li> <em>Type: </em>INTEGER</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Contains the list of indices of atoms used in the
calculation if "nat_todo" is specified.
               </pre></blockquote>
</ul>      
    
}