Commit b5143123 authored by giannozz's avatar giannozz

Auxiliary program wfdd.x moved into CP, since it is devised to be used in...

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
parent e7b4927c
...@@ -17,7 +17,7 @@ ...@@ -17,7 +17,7 @@
! make sure that the parameters (Q and DT) give the same answer as the SD ! ! 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 ! ! 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 ! ! 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! ! outputs the overlap matrix to unit 38, and wfdd.x reads it from the same!
! file. ! ! file. !
! In addition to that, you need an input file of the following form. ! ! In addition to that, you need an input file of the following form. !
...@@ -49,7 +49,7 @@ ...@@ -49,7 +49,7 @@
! end of the last run and continues from there. ! ! end of the last run and continues from there. !
! ! ! !
! The other are used for the Damped dynamics and are defined ! ! 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 ! ! The program may be compiled by make wfdd.x and then run as follows !
! ./wfdd.x < [input-filename] > [output-filename] & ! ! ./wfdd.x < [input-filename] > [output-filename] & !
......
...@@ -111,7 +111,7 @@ TLDEPS= bindir mods libs libiotk ...@@ -111,7 +111,7 @@ TLDEPS= bindir mods libs libiotk
LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
all : cp 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) cp.x : cprstart.o libcp.a $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o cp.x cprstart.o \ $(LD) $(LDFLAGS) -o cp.x cprstart.o \
...@@ -132,6 +132,11 @@ cppp.x : fpmdpp.o $(QEMODS) $(LIBOBJS) ...@@ -132,6 +132,11 @@ cppp.x : fpmdpp.o $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o cppp.x fpmdpp.o $(QEMODS) $(LIBOBJS) $(LIBS) $(LD) $(LDFLAGS) -o cppp.x fpmdpp.o $(QEMODS) $(LIBOBJS) $(LIBS)
- (cd ../../bin ; ln -fs ../CPV/src/cppp.x . ) - (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: tldeps:
test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || : test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :
......
...@@ -1066,3 +1066,4 @@ wf.o : printout_base.o ...@@ -1066,3 +1066,4 @@ wf.o : printout_base.o
wf.o : smallbox_gvec.o wf.o : smallbox_gvec.o
wf.o : wannier.o wf.o : wannier.o
wf.o : wannier_base.o wf.o : wannier_base.o
wfdd.o : ../../Modules/constants.o
...@@ -92,7 +92,9 @@ Stefano de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi ...@@ -92,7 +92,9 @@ Stefano de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi
\begin{itemize} \begin{itemize}
\item Andrea Benassi (SISSA) for the \texttt{epsilon} utility; \item Andrea Benassi (SISSA) for the \texttt{epsilon} utility;
\item Dmitry Korotin (Inst. Met. Phys. Ekaterinburg) for the \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} \end{itemize}
\PostProc\ is free software, released under the \PostProc\ is free software, released under the
...@@ -132,15 +134,18 @@ The executable codes that are produced in \texttt{PP/bin} are: ...@@ -132,15 +134,18 @@ The executable codes that are produced in \texttt{PP/bin} are:
read by several plotting programs. read by several plotting programs.
\item \texttt{bands.x} extracts and reorders eigenvalues from files \item \texttt{bands.x} extracts and reorders eigenvalues from files
produced by \pwx\ for band structure plotting produced by \pwx\ for band structure plotting
\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 \item \texttt{projwfc.x} calculates projections of wavefunction over atomic
orbitals, performs L\"owdin population analysis and calculates orbitals, performs L\"owdin population analysis and calculates
projected density of states. These can be summed using auxiliary projected density of states. Data produced by this code can be further
code \texttt{sumpdos.x}. analysed using auxilary codes \texttt{sumpdos.x} and \texttt{plotproj.x} .
\item \texttt{plotrho.x} produces PostScript 2-d contour plots \item \texttt{plotrho.x} produces PostScript 2-d contour plots
\item \texttt{plotband.x} reads the output of \texttt{bands.x}, produces \item \texttt{pawplot.x} produces 1-d plots of the all-electron charge
PostScript plots of the band structure for PAW calculations
\item \texttt{average.x} calculates planar averages of quantities produced by \item \texttt{average.x} calculates planar averages of quantities produced by
\texttt{pp.x} (potentials, charge, magnetization densities,...) \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{dos.x} calculates electronic Density of States (DOS)
\item \texttt{epsilon.x} calculates RPA frequency-dependent complex dielectric function \item \texttt{epsilon.x} calculates RPA frequency-dependent complex dielectric function
\item \texttt{pw2wannier.x}: interface with Wannier90 package \item \texttt{pw2wannier.x}: interface with Wannier90 package
...@@ -148,6 +153,8 @@ The executable codes that are produced in \texttt{PP/bin} are: ...@@ -148,6 +153,8 @@ The executable codes that are produced in \texttt{PP/bin} are:
in Wannier functions basis in Wannier functions basis
\item \texttt{pmw.x} generates Poor Man's Wannier functions, to be used in \item \texttt{pmw.x} generates Poor Man's Wannier functions, to be used in
DFT+U calculations DFT+U calculations
\item \texttt{initial\_state.x} calculates the initial state contribution
to the core-level shift
\end{itemize} \end{itemize}
Note about Bader's analysis: on Note about Bader's analysis: on
\texttt{http://theory.cm.utexas.edu/bader/} one can find a software that performs \texttt{http://theory.cm.utexas.edu/bader/} one can find a software that performs
......
...@@ -52,8 +52,7 @@ LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src ...@@ -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 \ 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 \ plan_avg.x plotband.x plotproj.x plotrho.x pmw.x pp.x projwfc.x \
pawplot.x sumpdos.x wfdd.x \ pawplot.x sumpdos.x pw2wannier90.x pw_export.x pw2gw.x \
pw2wannier90.x pw_export.x pw2gw.x \
wannier_ham.x wannier_plot.x \ wannier_ham.x wannier_plot.x \
pw2bgw.x bgw2pw.x pw2bgw.x bgw2pw.x
...@@ -143,10 +142,6 @@ pw_export.x : pw_export.o $(PPOBJS) $(MODULES) $(LIBOBJS) ...@@ -143,10 +142,6 @@ pw_export.x : pw_export.o $(PPOBJS) $(MODULES) $(LIBOBJS)
pw_export.o $(PPOBJS) $(MODULES) $(LIBOBJS) $(LIBS) pw_export.o $(PPOBJS) $(MODULES) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PP/src/$@ . ) - ( 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 sumpdos.x : sumpdos.o
$(LD) $(LDFLAGS) -o $@ sumpdos.o $(LD) $(LDFLAGS) -o $@ sumpdos.o
- ( cd ../../bin ; ln -fs ../PP/src/$@ . ) - ( cd ../../bin ; ln -fs ../PP/src/$@ . )
......
...@@ -9,7 +9,7 @@ ...@@ -9,7 +9,7 @@
PROGRAM initial_state PROGRAM initial_state
!----------------------------------------------------------------------- !-----------------------------------------------------------------------
! !
! compute forces on atoms as a post-process ! compute initial-state contribution to core level shift
! !
! input: namelist "&inputpp", with variables ! input: namelist "&inputpp", with variables
! prefix prefix of input files saved by program pwscf ! prefix prefix of input files saved by program pwscf
......
...@@ -516,7 +516,6 @@ wannier_u_matrix.o : ../../Modules/io_files.o ...@@ -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/io_global.o
wannier_u_matrix.o : ../../Modules/kind.o wannier_u_matrix.o : ../../Modules/kind.o
wannier_u_matrix.o : ../../Modules/wannier_new.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/cell_base.o
work_function.o : ../../Modules/constants.o work_function.o : ../../Modules/constants.o
work_function.o : ../../Modules/fft_base.o work_function.o : ../../Modules/fft_base.o
......
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