abinit/tests/v3

This directory, v3, contains tests which 
are related to the development of ABINITv3.x

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


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* Tests 1 to 19 concern response-function (RF) calculations

Tests 1 and 2 are related to the computation of the stresses and
responses with spin-orbit coupling.

Tests 3 to 5 are related to Berry phase computation of polarisation
and derivative with respect to wavevector

Tests 6 test of RF with dilatmx
 
Tests 7 and 8 concerns RF for GGA with q=0

Test 9 computes the derivative of the eigenenergies
with respect to k from finite differences and analytical derivative

Tests 10 to 12 test spin-polarized RF calculation (ferromagnetic and
anti-ferromagnetic)

Tests 13 and 14 test the writing, reading and conversion 
of spinor wavefunction and the responses with spin-orbit coupling

Test 15 test spin-polarized GS and RF calculation, at varying occupation
number

Tests 16 to 18 test GGA RF : spin-polarization, non-linear core 
correction, non-zero q vectors.

Test 19 test spin-polarized GS and RF calculation, at fixed occupation
number, for atomic Fe.

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* Tests 20 to 29 concern symmetry recognition and use

Test 20 test Shubnikov symmetries

Test 21 test the recognition of several enantiomorph space groups

Test 22 test different ways to generate the NiO 
antiferromagnetic structure

Test 23 and 24 test the generation and recognition of the
magnetic space groups, Shubnikov type III, for triclinic, monoclinic
and cubic systems.

Tests 25 to 29 test the generation and recognition of the
space groups, from spgroup number 1 to 230.

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* Tests 30 to 31 concern GW

Tests 30 and 31 are two simple tests of GW

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* Tests 32 to 39 concern again symmetry recognition and use

Tests 32 to 39 test the generation and recognition of the
magnetic space groups, Shubnikov type IV.

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* Tests 40 to 69 concern different topics (not yet well-ordered)

Test 40 concerns generalized constraints placed on forces

Test 42 tests hexagonal cell optimisation

Test 43 tests boxcutmin

Test 45 tests inner eigenvalues algorithm for wf optimisation.

Test 46 tests DOS computation, using the tetrahedron method

Test 47 tests the coupling of magnetism and spin-orbit (nspinor=2,nspden=4)

Tests 48 and 49 test HCTH GGA functional

Test 50 tests 2002' SGoedecker FFT

Test 51 tests fixed magnetic moment calculation

Tests 52 and 53 test different input file format 

Tests 54 and 55 test TDDFT excitation energies, oscillator strengths,
 polarisability and Cauchy coefficients.
 
Tests 56 and 57 test Bader charge analysis

Tests 58 and 59 are for cut3d testing (wavefunction files)

Tests 60 and 61 test Hirshfeld charge analysis

Tests 62 to 67 are again for cut3d testing (wavefunction files, angular analysis)

Tests 68 to 69 are for CML testing

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* Tests 70 to 87 concern again RF

Tests 70 and 71 : different GGA functionals

Tests 72 and 73 : RF with non-zero wavevectors for GGA functionals

Tests 74 and 75 : accuracy of the finite-difference testing of RF,
  effect of symmetrisation and XC grid, and 
  warning in the case of metallic occupation numbers at Gamma

Test 76 : GGA, RF non-zero wavevector, metallic.

Test 77 : band-by-band decomposition of Born effective charge
 and localization tensor

Tests 78 and 79 : test of optical conductivity

Test 80 : examine the rotational frequency of H2 molecule

Tests 81 and 82 : GS and RF calculation, for combined local and non-local psps

Test 83 : test of non-linear features

Test 84 : rhombohedral cell of Bi

Test 85 : NiTi from MTijssens, with q= 0 0 0.1

Test 86 : spin-polarized Si from Hasegawa-san, with q= 0.5 0 0

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* Tests 87 to 89 : GW and mrgscr utility

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* Tests 90 to 95 : alchemical psps

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* Tests 96 and 97 : Lattice Wannier Functions

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*Tests 100 and 102 : partial screening files and mrgscr utility