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<title>v7 : README</title>
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<h5>Copyright (C) 2002-2012 ABINIT group (FJollet, MTorrent, GZerah, XGonze, DHamann, MVeithen)
<br> This file is distributed under the terms of the GNU General Public License, see
~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
http://www.gnu.org/copyleft/gpl.txt </a>.
<br> For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
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This directory, v7, contains tests which
are related to the development of the various development in
version 7.x.x of Abinit
This file gives first a very brief description
of the tests, then a much longer one.

A classification of the tests is provided now. Later, each test is described
in more detail, with accompanying notes and references (some of the notes
might have to be updated, due to the small possible drift related to improvement
of the accuracy of the code).

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* Tests 1-20 concern ground state (excluding PAW, to be placed in 21-40)

* Tests 21-40 are related to PAW (excluding response functions, to be placed later,
    and electronic excitations, to be placed in v67mbpt).

* Tests 41-60 concern response functions

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***************

To run these tests, do the following:

0. Be sure that the perl script "run-standard-tests", in the main directory,
   has been generated from the primitive file "run-standard-tests.pl",
   thanks to the command "make perl"
   issued in ~abinit (see the installation notes on the Web).

1. Submit the "run-standard-tests" script, specifying a machine, and
   the keyword "v7" (for Tests_v7) and either
   the index of a test case, i.e.
   (run-standard-tests name_of_machine v7 22) >& log_file
   or a whole range of test cases (two indices), i.e.
   (run-standard-tests name_of_machine v7 02 08) >& log_file
   or, if you want to run all the test cases of this directory
   (run-standard-tests name_of_machine v7) >& log_file
   This will send stdout and stderr to log_file.
   The script 'run-standard-tests', will create a subdirectory of ~abinit/tests/v7,
   with the name_of_machine and the
   date, where all the results will be placed.

2. In that directory, you will find for each test case that you have
   run, a log file (with the name of the test case), an output
   file, but also a 'diff.xxx' file, automatically created by making
   a 'diff' with respect to the "Refs" subdirectory output files.
   It contains output files from a recent version of the ABINIT code.
   There may be large differences in timing but there should only
   be minor differences in the output of physical quantities.

3. There is also a global report file, generated by the use of the
   fldiff script. Its name is fldiff.report . See the last
   version of the  ~abinit/doc/install_notes/install** file
   in the Infos directory for information about the use of this file.
   This file is the most convenient for a quick look at the correctness
   of results. When the results are not correct, one has often to
   rely on the 'diff.xxx' file to understand what was going wrong.


**********

Test cases:

 (Tests 1-20 concern ground state)

 01. Test prtposcar input variable. For simple SiO2 with 1 displaced atom,  output
     POSCAR and FORCES files. From M. Verstraete

 02. Test the possibility to include a file into an input file
     Diamond silicon with few k-points and low cut-off
     The set of k-points is included in input file from another file

 03. Test berryopt -1 and berryopt 4, with NCPP, with spinors and spin-orbit coupling. This
     test computes the polarization of GaAs in zero and finite electric field, in three
     cases: nspinor 1, nspinor 2, and nspinor 2 with spin-orbit coupling (so_psp). HGH
     norm-conserving pseudopotentials are used. Test contributed by J. Zwanziger.


 (Tests 21-40 are related to PAW)

 21. Test DFT+DMFT with Spin Orbit Coupling.

 22. EuO rock salt structure.
     27-electron PAW pseudo (4f and 5d are explicitly treated : 4d10 4f7 5s2 5p6 (5d0) 6s2 )
     Test of initialisation using occopt=1 (the default) with non-zero spinmagntarget,
     and also metallic occopt.

 23. Test of calculation of U, in the CRPA method, on SrVO3

 (Tests 41-60 concern response function)

 41. Silicon
     DDK computation to prepare 'optic'

 42. Silicon
     'optic' test with scissor

 43. EuO rock salt structure.
     20-electron PAW pseudo (4f in the core, but 4d10 as semi-core : 4d10 5s2 5p6 (5d0) 6s2 )
     Test of computation of dielectric tensor, Born effective charges, dynamical matrix.
     To keep the CPU time to a reasonable level, only the electric field responses are computed,
     with minimal parameters (nstep and the kpoint grid are too small, ecut might be increased, and also pawecutdg)
     WARNING : at presenty (v7.0.1), the Born effective charges are not correct : the charge neutrality
     sum rule is severely broken !

 44. EuO rock salt structure. Ferromagnetic insulator. PAW+U+DFPT.
     27-electron PAW pseudo (4f and 4d are explicitly treated as semi-core : 4d10 4f7 5s2 5p6 (5d0) 6s2 )
     THIS TEST IS NOT ACTIVATED, AS IT IS TOO MUCH TIME-CONSUMING.
     The results for the Born effective charge, and for the phonon frequencies do not fulfill the
     charge neutrality sum rule and the acoustic sum rule.
     When debugged, the computation of dielectric tensor and Born effective charges might be kept and activated.

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