mirror of https://github.com/abinit/abinit.git
146 lines
4.3 KiB
Plaintext
146 lines
4.3 KiB
Plaintext
This directory, v3, contains tests which
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are related to the development of ABINITv3.x
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Please, see the README file in the tests directory (above this one) to get help.
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------------------------------------------------------------------
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* Tests 1 to 19 concern response-function (RF) calculations
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Tests 1 and 2 are related to the computation of the stresses and
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responses with spin-orbit coupling.
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Tests 3 to 5 are related to Berry phase computation of polarisation
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and derivative with respect to wavevector
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Tests 6 test of RF with dilatmx
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Tests 7 and 8 concerns RF for GGA with q=0
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Test 9 computes the derivative of the eigenenergies
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with respect to k from finite differences and analytical derivative
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Tests 10 to 12 test spin-polarized RF calculation (ferromagnetic and
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anti-ferromagnetic)
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Tests 13 and 14 test the writing, reading and conversion
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of spinor wavefunction and the responses with spin-orbit coupling
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Test 15 test spin-polarized GS and RF calculation, at varying occupation
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number
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Tests 16 to 18 test GGA RF : spin-polarization, non-linear core
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correction, non-zero q vectors.
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Test 19 test spin-polarized GS and RF calculation, at fixed occupation
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number, for atomic Fe.
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------------------------------------------------------------------
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* Tests 20 to 29 concern symmetry recognition and use
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Test 20 test Shubnikov symmetries
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Test 21 test the recognition of several enantiomorph space groups
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Test 22 test different ways to generate the NiO
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antiferromagnetic structure
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Test 23 and 24 test the generation and recognition of the
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magnetic space groups, Shubnikov type III, for triclinic, monoclinic
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and cubic systems.
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Tests 25 to 29 test the generation and recognition of the
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space groups, from spgroup number 1 to 230.
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------------------------------------------------------------------
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* Tests 30 to 31 concern GW
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Tests 30 and 31 are two simple tests of GW
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------------------------------------------------------------------
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* Tests 32 to 39 concern again symmetry recognition and use
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Tests 32 to 39 test the generation and recognition of the
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magnetic space groups, Shubnikov type IV.
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------------------------------------------------------------------
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* Tests 40 to 69 concern different topics (not yet well-ordered)
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Test 40 concerns generalized constraints placed on forces
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Test 42 tests hexagonal cell optimisation
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Test 43 tests boxcutmin
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Test 45 tests inner eigenvalues algorithm for wf optimisation.
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Test 46 tests DOS computation, using the tetrahedron method
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Test 47 tests the coupling of magnetism and spin-orbit (nspinor=2,nspden=4)
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Tests 48 and 49 test HCTH GGA functional
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Test 50 tests 2002' SGoedecker FFT
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Test 51 tests fixed magnetic moment calculation
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Tests 52 and 53 test different input file format
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Tests 54 and 55 test TDDFT excitation energies, oscillator strengths,
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polarisability and Cauchy coefficients.
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Tests 56 and 57 test Bader charge analysis
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Tests 58 and 59 are for cut3d testing (wavefunction files)
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Tests 60 and 61 test Hirshfeld charge analysis
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Tests 62 to 67 are again for cut3d testing (wavefunction files, angular analysis)
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Tests 68 to 69 are for CML testing
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-----------------------------------------------------------------
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* Tests 70 to 87 concern again RF
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Tests 70 and 71 : different GGA functionals
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Tests 72 and 73 : RF with non-zero wavevectors for GGA functionals
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Tests 74 and 75 : accuracy of the finite-difference testing of RF,
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effect of symmetrisation and XC grid, and
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warning in the case of metallic occupation numbers at Gamma
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Test 76 : GGA, RF non-zero wavevector, metallic.
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Test 77 : band-by-band decomposition of Born effective charge
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and localization tensor
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Tests 78 and 79 : test of optical conductivity
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Test 80 : examine the rotational frequency of H2 molecule
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Tests 81 and 82 : GS and RF calculation, for combined local and non-local psps
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Test 83 : test of non-linear features
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Test 84 : rhombohedral cell of Bi
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Test 85 : NiTi from MTijssens, with q= 0 0 0.1
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Test 86 : spin-polarized Si from Hasegawa-san, with q= 0.5 0 0
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-----------------------------------------------------------------
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* Tests 87 to 89 : GW and mrgscr utility
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-----------------------------------------------------------------
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* Tests 90 to 95 : alchemical psps
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-----------------------------------------------------------------
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* Tests 96 and 97 : Lattice Wannier Functions
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***************
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*Tests 100 and 102 : partial screening files and mrgscr utility
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