Commit 167be8fb authored by giannozz's avatar giannozz

Minor documentation update

parent 7d8dda21
No preview for this file type
......@@ -74,6 +74,10 @@ The \PostProc\ package was originally developed by Stefano Baroni,
Stefano de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi
(Univ. Udine), and many others. We mention in particular:
\item Yang Jiao, Elsebeth Schr\"oder, Per Hyldgaard (Chalmers) for the
\texttt{ppacf.x} code;
\item Alberto Otero-de-la-Roza for the \texttt{pw2critic.x} utility;
\item Junfeng Qiao for improvements to \texttt{plotband.x};
\item Olivia Pulci, Adriano Mosca Conte, Davide Grassano (RomaII)
for the \texttt{pw2gw} utility;
\item Cyrille Barreteau and Alexander Smogunov (CEA) for
......@@ -324,7 +328,7 @@ Codes \texttt{pw2bgw.x} and \texttt{bgw2pw.x} convert data files from
\pwx\ to a format suitable for usage by the Berkeley GW code, and vice
versa. See files \texttt{Doc/INPUT\_pw2bgw.*} and \texttt{Doc/INPUT\_bgw2pw.*}
for input data documentation. NOTE: \texttt{bgw2pw.x} works only with the
"old" I/O format.
"old" and no longer supported I/O format.
Code \texttt{pw2gw.x} converts data files from \pwx\ to a format suitable
for usage by another GW code, computes optical properties in single-particle
......@@ -332,17 +336,32 @@ 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{pw\_export.x}, not compiled by default, is an interface
to other codes, documented in \texttt{Doc/INPUT\_pw\_export.*}
Code \texttt{qexml.x}, not compiled by default, is a template that
is useful to follow when wrting interfaces.
Code \texttt{open\_grid.x} writes Kohn-Sham orbitals in real space
for the complete (not symmetry-reduced) k-point grid.
Code \texttt{pw2critic.x} is an interface to
the CRITIC2 code by Alberto Otero-de-la-Roza.
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.*}.
\subsection{Other tools}
Code \texttt{ppacf.x} computes the coupling constant dependency of the
exchange correlation potential $E_{xc,\lambda}, \lambda \in [0:1]$
and the spatial distribution of the exchange-correlation energy density
and kinetic correlation energy density according to:
Y. Jiao, E. Schr\"oder, and P. Hyldgaard, Phys. Rev. B 97, 085115 (2018).
See \texttt{PP/Doc/INPUT\_PPACF.html}.
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}.
......@@ -60,7 +60,7 @@ TLDEPS= pwlibs
all : tldeps open_grid.x average.x bands.x dos.x epsilon.x initial_state.x fs.x \
plan_avg.x plotband.x plotproj.x plotrho.x pmw.x pp.x projwfc.x \
pawplot.x sumpdos.x pw2wannier90.x pw2critic.x pw_export.x pw2gw.x \
pawplot.x sumpdos.x pw2wannier90.x pw2critic.x pw2gw.x \
wannier_ham.x wannier_plot.x molecularpdos.x \
pw2bgw.x wfck2r.x fermi_velocity.x fermi_proj.x ppacf.x
......@@ -165,11 +165,6 @@ pw2gw.x : pw2gw.o libpp.a $(MODULES) $(LIBOBJS)
pw2gw.o libpp.a $(MODULES) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
pw_export.x : pw_export.o libpp.a $(MODULES) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
pw_export.o libpp.a $(MODULES) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
sumpdos.x : sumpdos.o
$(LD) $(LDFLAGS) -o $@ sumpdos.o $(MODULES) $(LIBOBJS) $(QELIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
......@@ -8,7 +8,7 @@
PROGRAM do_ppacf
! ... This routine computes the coupling constant dependancy of
! ... This routine computes the coupling constant dependency of
! exchange correlation potential
! ... E_{xc,\lambda}, \lambda \in [0:1]
! and the spatial distribution of exchange correlation energy
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment