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<title>v67mbpt : 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 .
</h5>

<pre>

This directory, v67mbpt, contains tests which
are related to the development of the Many-Body Perturbation Theory in
version 6.x.x  and 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).

------------------------------------------------------------------

* Tests 01-10 are for GW calculations (screening and sigma part)

* Tests 11-20 concern the Bethe-Salpeter solver
    even if they contain an initial preparatory GW run.
    This trick allows one to define a subtarget "make tests_bse" that can be used
    to test the Bethe-Salpeter code without having to run the entire suite of GW tests.
    Note that "make tests_gw" requires tests_bse.

* Tests beyond 20 shoud follow a classification that has not yet been established. 

------------------------------------------------------------------
***************

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 "v67mbpt" (for Tests_v67mbpt) and either
   the index of a test case, i.e.
   (run-standard-tests name_of_machine v67mbpt 22) >& log_file
   or a whole range of test cases (two indices), i.e.
   (run-standard-tests name_of_machine v67mbpt 02 08) >& log_file
   or, if you want to run all the test cases of this directory
   (run-standard-tests name_of_machine v67mbpt) >& log_file
   This will send stdout and stderr to log_file.
   The script 'run-standard-tests', will create a subdirectory of ~abinit/tests/v67mbpt,
   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:

 01. SiC in zinc-blende structure
     Calculation of the GW corrections with 4 different plasmon-pole models.
     The following variables are tested: nsheps, nshwfn, nshsigx, inclvkb=2,
     nomegasrd and omegasrd. Test contributed by M. Giantomassi

 02. GW calculation in Si: Hilbert transform method for the irreducible polarizability (gaussian approximant)
     and analytic continuation of sigma from imaginary- to real-axis. The spectral function is also
     obtained via Pade extrapolation. The following variables are tested spmeth=2, spbroad,
     nomegasi, and omegasimax

 03. Isolated H chain: GW calculation with cylindrical cutoff in the Coulomb interaction in order to
     speed up the convergence wrt the size of the super cell. The following variables are tested
     icutcoul=1, rcut, vcutgeo, gw_nqlwl and gw_qlwl. Test contributed by M. Giantomassi

 04. Carbon in diamond structure. Chained GW calculation: The first run produces the KSS, the SCR, the SUSC
 05. and the QPS file. These file are subsequently read and used in t537 using irdkss, irdscr, irdsuscep and irdqps
     In the second dataset of t85, the screened interaction W is approximated using the test-electron
     expression with the TDDFT ALDA kernel (gwgamma==1).

 06. Crystalline alpha-quartz
     Calculation of the GW corrections with non-symmorphic operations, PAW case.
     but with a set of translated atoms. PAW case.
     Ordered set of atoms ;
     non-ordered set of atoms ;
     translated atoms.
     Similar to v5#64, for PAW.

 07. Crystalline alpha-quartz
     Calculation of the GW corrections with non-symmorphic operations,
     but with a non-ordered set of atoms. Norm-conserving case.
     Similar to v6#97.

 08. Crystalline alpha-quartz
     Calculation of the GW corrections with non-symmorphic operations,
     but with a set of translated atoms. Norm-conserving case.
     Similar to v6#97.

 09. Isolated hydrogen atom
     Calculation of the HF levels with different ways to integrate the Coulomb divergence
     Test contributed by F. Bruneval

 10. Silicon
     Calculation of a band gap using the effective energy technique (EET).
     Test contributed by A. Berger.

 11. Silicon: Solution of the Bethe-Salpeter equation (BSE) with norm-conserving pseudopotentials.
     W is calculated at the RPA level while the scissors operator is used to open the gap by 0.8 eV.
     First the BSE is solved with the direct diagonalization of the two-particle Hamiltonian, then
     the Haydock iterative method is employed to calculate the macroscopic dielectric function.
     The last dataset solves the BSE problem including the coupling between resonant and
     anti-resonant transition via brute force diagonalization.
     Test contributed by M. Giantomassi.

 12. FCC Argon
     QPscGW calculation (only 1 iteration) meant to prepare the following cut3d analysis
     Test contributed by F. Bruneval

 13. FCC Argon
     cut3d analysis and output of a cube file of a QPscGW conduction state. The previous WFK and QPS
     files are read.
     Test contributed by F. Bruneval

 14. LiF
     Optical properties within BSE and PAW (Haydock method).

 19. RPA correlation energy calculation in Si:
     using exact or numerication integration over the coupling constant, using extrapolar trick or not,
     using the full or long-range only Coulomb interaction
     Test contributed by F. Bruneval


 21. Test the cd_custom_imfrq, cd_imfrqs and cd_full_grid options

 22. Test new integration method and grid options for the integral
     along the imaginary axis in contour deformation calculations.

 28. Aluminium
     Calculation of quasi-particle energies  using the effective energy technique (EET).
     Test contributed by A. Berger.

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