mirror of https://github.com/abinit/abinit.git
73 lines
2.9 KiB
Plaintext
73 lines
2.9 KiB
Plaintext
This directory, v4, contains tests which
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are related to the development of PAW in ABINITv3.x/4.x
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and other developments of v4.x
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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
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application (instead of Legendre Polynomials).
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Test 1 is related to the computation of energy, forces and (soon)stresses
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Test 2 is related to the computation of response function
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Test 3 concerns the use of Phoney pseudopotentials
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* Tests 4 to 9 concern the computation of GS total energy using
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PAW features.
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Test 4 is related to the simple computation of total energy,
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Test 5 concerns the use of differents orthogonalisation algorithms
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Test 6 concerns the convergence versus the number of PW (ecut)
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Test 7 tests the differents mixing schemes in PAW formalism.
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Test 8 tests magnetism, GGA and compensation density in PAW formalism.
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Test 9 tests the use of mkmem=0 with PAW
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* Tests 10 concern the computation of the XC energy
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using the ACFD formalism.
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(Test 10 was provided by YM Niquet, modified by GAF)
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------------------------------------------------------------------
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* Test 17 concern PAW and some variables for experienced users
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------------------------------------------------------------------
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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
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Tests 21 to 29 test the generation and recognition of the
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magnetic space groups, Shubnikov type III, for
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orthorhombic, tetragonal, rhombohedral and hexagonal systems
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* Tests 30 to 49 concern Atom-in-molecule (Bader) utility tests,
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computation of the partial DOS, angular momenta projections,
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macroscopic average, STM charge density, Wannier functions (LOrbitals)
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Mg simple cubic, MgO molecule, Ta (with spin-orbit), Si diamond,
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distorted diamond, Al surface
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* Tests 50 to 83 concern linear and non-linear response computations
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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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