abinit/tests/v4

This directory, v4, contains tests which
are related to the development of PAW in ABINITv3.x/4.x
and other developments of v4.x

Please, see the README file in the tests directory (above this one) to get help.


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* Tests 1 to 3 concern the use of Ylm for the nonlocal operator
  application (instead of Legendre Polynomials).

Test 1 is related to the computation of energy, forces and (soon)stresses
Test 2 is related to the computation of response function
Test 3 concerns the use of Phoney pseudopotentials

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* Tests 4 to 9 concern the computation of GS total energy using
  PAW features.

Test 4 is related to the simple computation of total energy,
Test 5 concerns the use of differents orthogonalisation algorithms
Test 6 concerns the convergence versus the number of PW (ecut)
Test 7 tests the differents mixing schemes in PAW formalism.
Test 8 tests magnetism, GGA and compensation density in PAW formalism.
Test 9 tests the use of mkmem=0 with PAW

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* Tests 10 concern the computation of the XC energy
  using the ACFD formalism.
  (Test 10 was provided by YM Niquet, modified by GAF)

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* Test 17 concern PAW and some variables for experienced users

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* Test 20 concern psp format 8, from DRHamann

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* Tests 21 to 29 concern symmetry recognition and use

Tests 21 to 29 test the generation and recognition of the
magnetic space groups, Shubnikov type III, for
orthorhombic, tetragonal, rhombohedral and hexagonal systems

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* Tests 30 to 49 concern Atom-in-molecule (Bader) utility tests,
 computation of the partial DOS, angular momenta projections,
 macroscopic average, STM charge density, Wannier functions (LOrbitals)

Mg simple cubic, MgO molecule, Ta (with spin-orbit), Si diamond,
distorted diamond, Al surface

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* Tests 50 to 83 concern linear and non-linear response computations
 as well as finite-electric field computations, and their analysis

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* Tests 84 and 89 concern GW, Hartree-Fock and COHSEX

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* Tests 89 and 90 concern interfaces with other codes

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* Tests 91 to 99 concern diverse topics

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* Tests 100 and 101 concern generation of netCDF file with cut3d

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