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Auxiliary program wfdd.x moved into CP, since it is devised to be used in conjunction with the Wannier-function version of CP 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8768 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2012-03-10 21:24:28 +00:00
parent e7b4927ce4
commit b514312333
8 changed files with 24 additions and 17 deletions
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4
CPV/Doc/INPUT_WFDD
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@ -17,7 +17,7 @@
! make sure that the parameters (Q and DT) give the same answer as the SD !
! or CG. This code requires as input, the overlap matrix. This can be !
! calculated from the CP code by setting CALWF to 2 in the &WANNIER !
! namelist (The defaukt value is 3, for Wannier dynamics. This option !
! namelist (The default value is 3, for Wannier dynamics. This option !
! outputs the overlap matrix to unit 38, and wfdd.x reads it from the same!
! file. !
! In addition to that, you need an input file of the following form. !
@ -49,7 +49,7 @@
! end of the last run and continues from there. !
! !
! The other are used for the Damped dynamics and are defined !
! in the INPUT_CP file in the Doc/ directory under NAMELIST &WANNIER. !
! in the INPUT_CP.* file in the Doc/ directory under NAMELIST &WANNIER. !
! !
! The program may be compiled by make wfdd.x and then run as follows !
! ./wfdd.x < [input-filename] > [output-filename] & !

7
CPV/src/Makefile
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@ -111,7 +111,7 @@ TLDEPS= bindir mods libs libiotk
LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
all : cp
cp : tldeps libcp.a cp.x cppp.x
cp : tldeps libcp.a cp.x cppp.x wfdd.x
cp.x : cprstart.o libcp.a $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o cp.x cprstart.o \
@ -132,6 +132,11 @@ cppp.x : fpmdpp.o $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o cppp.x fpmdpp.o $(QEMODS) $(LIBOBJS) $(LIBS)
- (cd ../../bin ; ln -fs ../CPV/src/cppp.x . )
wfdd.x : wfdd.o
$(LD) $(LDFLAGS) -o $@ wfdd.o $(QEMODS) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
tldeps:
test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :

1
CPV/src/make.depend
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@ -1066,3 +1066,4 @@ wf.o : printout_base.o
wf.o : smallbox_gvec.o
wf.o : wannier.o
wf.o : wannier_base.o
wfdd.o : ../../Modules/constants.o

0
PP/src/wfdd.f90 → CPV/src/wfdd.f90
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19
PP/Doc/user_guide.tex
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@ -92,7 +92,9 @@ Stefano de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi
\begin{itemize}
\item Andrea Benassi (SISSA) for the \texttt{epsilon} utility;
\item Dmitry Korotin (Inst. Met. Phys. Ekaterinburg) for the
\texttt{wannier\_ham} utility.
\texttt{wannier\_ham} utility;
\item Boris Kozinsky and Georgy Samsonidze (Bosch Research) for the
interface with the Berkeley GW code.
\end{itemize}
\PostProc\ is free software, released under the
@ -132,15 +134,18 @@ The executable codes that are produced in \texttt{PP/bin} are:
read by several plotting programs.
\item \texttt{bands.x} extracts and reorders eigenvalues from files
produced by \pwx\ for band structure plotting
\item \texttt{projwfc.x} calculates projections of wavefunction over atomic
orbitals, performs L\"owdin population analysis and calculates
projected density of states. These can be summed using auxiliary
code \texttt{sumpdos.x}.
\item \texttt{plotrho.x} produces PostScript 2-d contour plots
\item \texttt{plotband.x} reads the output of \texttt{bands.x}, produces
PostScript plots of the band structure
\item \texttt{projwfc.x} calculates projections of wavefunction over atomic
orbitals, performs L\"owdin population analysis and calculates
projected density of states. Data produced by this code can be further
analysed using auxilary codes \texttt{sumpdos.x} and \texttt{plotproj.x} .
\item \texttt{plotrho.x} produces PostScript 2-d contour plots
\item \texttt{pawplot.x} produces 1-d plots of the all-electron charge
for PAW calculations
\item \texttt{average.x} calculates planar averages of quantities produced by
\texttt{pp.x} (potentials, charge, magnetization densities,...)
\item \texttt{plan_avg.x} calculates planar averages of Kohn-Sham orbitals
\item \texttt{dos.x} calculates electronic Density of States (DOS)
\item \texttt{epsilon.x} calculates RPA frequency-dependent complex dielectric function
\item \texttt{pw2wannier.x}: interface with Wannier90 package
@ -148,6 +153,8 @@ The executable codes that are produced in \texttt{PP/bin} are:
in Wannier functions basis
\item \texttt{pmw.x} generates Poor Man's Wannier functions, to be used in
DFT+U calculations
\item \texttt{initial\_state.x} calculates the initial state contribution
to the core-level shift
\end{itemize}
Note about Bader's analysis: on
\texttt{http://theory.cm.utexas.edu/bader/} one can find a software that performs

7
PP/src/Makefile
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@ -52,8 +52,7 @@ LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src
all : tldeps average.x bands.x dos.x epsilon.x initial_state.x \
plan_avg.x plotband.x plotproj.x plotrho.x pmw.x pp.x projwfc.x \
pawplot.x sumpdos.x wfdd.x \
pw2wannier90.x pw_export.x pw2gw.x \
pawplot.x sumpdos.x pw2wannier90.x pw_export.x pw2gw.x \
wannier_ham.x wannier_plot.x \
pw2bgw.x bgw2pw.x
@ -143,10 +142,6 @@ pw_export.x : pw_export.o $(PPOBJS) $(MODULES) $(LIBOBJS)
pw_export.o $(PPOBJS) $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
wfdd.x : wfdd.o
$(LD) $(LDFLAGS) -o $@ wfdd.o $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )
sumpdos.x : sumpdos.o
$(LD) $(LDFLAGS) -o $@ sumpdos.o
- ( cd ../../bin ; ln -fs ../PP/src/$@ . )

2
PP/src/initial_state.f90
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@ -9,7 +9,7 @@
PROGRAM initial_state
!-----------------------------------------------------------------------
!
! compute forces on atoms as a post-process
! compute initial-state contribution to core level shift
!
! input: namelist "&inputpp", with variables
! prefix prefix of input files saved by program pwscf

1
PP/src/make.depend
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@ -516,7 +516,6 @@ wannier_u_matrix.o : ../../Modules/io_files.o
wannier_u_matrix.o : ../../Modules/io_global.o
wannier_u_matrix.o : ../../Modules/kind.o
wannier_u_matrix.o : ../../Modules/wannier_new.o
wfdd.o : ../../Modules/constants.o
work_function.o : ../../Modules/cell_base.o
work_function.o : ../../Modules/constants.o
work_function.o : ../../Modules/fft_base.o