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INSTALL
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INSTALL
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ONCVPST INSTALLATION AND USAGE
QUICK START:
1) edit make.inc (or copy from older oncvpsp-3*)
2) make all >&make.log
3) cd tests/data ; evaluate TEST.report
DONE
The code provided here is intended for a Linux or Unix system with a
Fortran 95 compiler.
Your system must have lapack and blas installed to compile ONCVPSP, and
gnuplot installed and in your $PATH to run it as recommended. If these are
not already on your system, they are available from www.netlib.org/lapack/
and www.gnuplot.info. As of release 3.2.3 and beyond, libxc is supported
for versions at least to libxc-2.2.1, available from
http://www.tddft.org/programs/octopus/wiki/index.php/Libxc
To take advantage of the improved graphics in release 3.1.1, gnuplot
version 4.6 (or later) is required (see release_notes.txt for a workaround
if this is not available).
To compile, edit makefile.inc in this directory appropriately for your
libraries, compiler, and optimization flags. In the main directory,
make all >&make.log
and the executables oncvpsp.x and oncvpsp_nr.x should be created in src.
As of version 2.0.1, the relativistic executable oncvpsp_r.x is also made.
I have most recently been using gfortran-4.7.2, but most of the code has
been successfully compiled using an old ifort compiler.
Make runs ./set_path. This sets the correct path for your installation
in the various shell scripts in scripts, and duplicates them in the tests
directory.
Make then runs tests/data/Test.sh testing a full set of features (as of
3.2.1). For each <prefix>.dat file, this produces a <prefix>.out file.
This is compared with tests/ref/<prefix>.out using the fldiff utility from
Abinit, and produces <prefix>.diff, and summary lines from all diffs
are collectted in TEST.report. If a reported summary error appears to be
non-trivial, look at the <prefix>.diff.
If tests/compare.sh fails, check the first line of scripts/fldiff.pl
and make sure it points to your perl executable. Running 83_Bi requires
libxc, and the program will stop with an error messagge if this was not
included.
Once you have successfully built the code it would be a good idea to
follow the steps outlined in doc/users_guide.txt.
oncvpsp.x is designed to be run by the script run.sh found in tests.
You will probably want to create a new directory in the oncvpsp main
directory for your own psp input data and results. The input should be
named <prefix>.dat, and the output will be <prefix>.out. The command
in your new directory
../scripts/run.sh <prefix>
should run the code (5-10 seconds?), create <prefix>.out in your directory,
and start gnuplot to lead you through a series of plots ("hit enter to
continue") to evaluate your results.
The command
../scripts/replot.sh <prefix>
will do the obvious, and the command
../scripts/extract.sh <prefix> <pspdirectory>
will cause an ABINIT-readable pseudopotential file in the psp8 format, or a
PWSCF-readable pseudopotental in the UPF format to be created in the
~/<pspdirectory>. The plotting and pseudopotential data are all saved in the
<prefix>.out file. The last input datum on the first data line determines
which format is produced by ONCVPSP. A copy of the input data is also
saved at the head of the <prefix>.out file. The remaining text above the
"DATA FOR PLOTTING" line reports a variety of consistency checks, information
about the pseudo wave functions, diagnostic checks, and convergence
information (now also plotted).
To use relativistic psps from release 2.0.2 with abinit, the supplied patch
must be applied to abinit-7.4.3, the current release (01/20/2014). The
patch should be copied into the abinit-7.4.3 main directory, the command
patch -p0 <abinit-7.4.3_psp8.patch
executed, and "make" re-run. The new 7.6.1 patch works with 7.6.1 and 7.6.2.
7.6.3 and beyond no longer need patching.
The non-relativistic execuatble src/oncvpsp_nr.x is run by tests/run_nr.sh,
and the fully-relativistic one src/oncvpsp_r.x by tests/run_r.sh.
Please see the files in doc for details on the code, input file format, etc.