Commit 4f1c5025 authored by giannozz's avatar giannozz

Merge branch 'pw2critic_doc' into 'develop'

Some tweaks to the PP user_guide relative to pw2critic and open_grid

See merge request !209
parents fceb88c0 0d735e6f
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......@@ -336,11 +336,18 @@ approach (Fermi Golden Rule). See file \texttt{Doc/INPUT\_pw2gw.html}
for input data documentation, directory \texttt{pw2gw\_example/}
for an example of usage.
Code \texttt{open\_grid.x} writes Kohn-Sham orbitals in real space
for the complete (not symmetry-reduced) k-point grid.
Code \texttt{open\_grid.x} writes Kohn-Sham orbitals for the complete
k-point grid (not symetry-independent points only) in real space.
Useful for further processing. It can be used to generate the
Kohn-Sham state data required in \texttt{pw2wannier.x} and Wannier90
from the initial SCF calculation, bypassing the non-SCF calculation
step.
Code \texttt{pw2critic.x} is an interface to
the CRITIC2 code by Alberto Otero-de-la-Roza.
Code \texttt{pw2critic.x} is an interface to the CRITIC2 code by
Alberto Otero-de-la-Roza. This program creates a \texttt{pwc} file
containing the Kohn-Sham orbitals from an SCF calculation (or from the
output of \texttt{open\_grid.x}). These orbitals are used for
post-processing in CRITIC2.
Code \texttt{pw\_export.f90}, no longer compiled by default and obsolete,
is an interface to other codes, documented in \texttt{Doc/INPUT\_pw\_export.*}.
......@@ -358,10 +365,6 @@ Code \texttt{wfck2r.x} converts Kohn-Sham orbitals from reciprocal to real
space. It is a useful starting point if you need to access wavefunctions
and perform postprocessing operations that are not implemented in \qe.
Code \texttt{open\_grid.x} writes Kohn-Sham orbitals for the complete
k-point grid (not symetry-independent points only) in real space.
Useful for further processing.
Code \texttt{epsilon.x} calculates RPA frequency-dependent complex dielectric
function. Documentation is in file \texttt{Doc/eps\_man.tex}.
......
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