mirror of https://github.com/abinit/abinit.git
192 lines
7.9 KiB
Python
Executable File
192 lines
7.9 KiB
Python
Executable File
"""Global variables associated to the test suite."""
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#: List of CPP variables that should be defined in config.h in order to enable this suite.
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need_cpp_vars = [
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]
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#: List of keywords that are automatically added to all the tests of this suite.
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keywords = [
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]
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#: List of input files
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inp_files = [
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# Constrained DFT
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"t01.abi",
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"t02.abi",
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"t03.abi",
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# Structure variable
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"t04.abi",
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# Optic
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"t05.abi", # GGA-PBE nsppol=1
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"t06.abi", # optic
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"t07.abi", # GGA-PBE nsppol=2
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"t08.abi", # optic
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"t09.abi", # GGA-PBE PAW nsppol=1
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"t10.abi", # optic
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"t11.abi", # GGA-PBE PAW nsppol=2
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"t12.abi", # optic
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"t13.abi", # GGA-PBE NC BCC Iron ferromagnetic
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"t14.abi", # GGA-PBE PAW BCC Iron ferromagnetic
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"t19.abi", # disable all checks thanks to expert_user
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"t22.abi", # test different cellcharge for different images, algo pSIC
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"t29.abi", # RMM-DIIS eigsolver for NC.
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"t30.abi", # RMM-DIIS eigsolver for PAW.
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# GW/BSE
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"t31.abi", # HF exchange checking q->0 terms
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"t32.abi", # AC GW
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"t33.abi", # GW 1RDM and related quantities
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"t34.abi", # Same as t33.in but reading checkpoints
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"t35.abi", # GW 1RDM and related quantities (using only Sigma_x)
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"t36.abi", # GW 1RDM and related quantities but using Silicon
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"t37.abi", # GW 1RDM and related quantities but using Silicon with diff. bdgw values
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"t40.abi", # chi0 with inclvkb=2
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# DFPT
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"t41.abi",
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"t42.abi",
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"t43.abi",
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"t44.abi", # test orbital magnetism with DDK wavefunctions on Ne atom
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"t46.abi", # longwave GGA
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"t47.abi", # metallic iron GGA-PBE PAW nsppol=2
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"t48.abi", # optic
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"t49.abi", # optic (same as t14 but prtlincompmatrixelements = 1)
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# Electron-phonon
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"t50.abi",
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"t51.abi",
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"t52.abi",
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"t53.abi",
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"t54.abi",
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"t55.abi",
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"t56.abi",
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"t57.abi",
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"t58.abi",
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"t59.abi",
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"t60.abi",
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"t61.abi",
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"t62.abi",
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"t63.abi",
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"t64.abi",
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"t65.abi",
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"t66.abi",
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"t67.abi",
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# More ground state
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"t71.abi", # test cprj_update_lvl and nloc_alg options, istwfk=1
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"t72.abi", # test cprj_update_lvl and nloc_alg options, istwfk>=2
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"t73.abi", # test cprj_update_lvl options, forces and stress computed at the end of the run
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"t74.abi", # test cprj_update_lvl options, forces computed during SCF iterations
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"t75.abi", # test useylm=1 for NCPP with all KB energies being negative
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# test usepawu options (including negative ones), nsppol=nspinor=nspden=1
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"t76.abi",
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# test usepawu options (including negative ones), nsppol=2,nspden=2
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"t77.abi",
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# test usepawu options (including negative ones), nspinor=2,nspden=4
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"t78.abi",
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# test usepawu options (including negative ones), nspinor=2,nspden=1
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"t79.abi",
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# Spin dynamics in multibinit
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"t81.abi", # set initial spin using rotation q-modulation
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"t82.abi", # damping
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# New lattice mover in multibinit
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"t83.abi", # Langevin NVT
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"t84.abi", # Berendsen NVT
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"t85.abi", # Velocity Verlet NVE
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"t86.abi", # Spin lattice coupling, Only Oiju term activated.
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"t87.abi", # Spin lattice coupling, Oiju and Tijuv.
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# test usepawu options with nspinor=2,nspden=4 and different pawxcdev
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"t88.abi", # LDA
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"t89.abi", # GGA
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# GS Coulomb cut-off
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"t90.abi", # checkG Coulomb cut-off, large tolerance a.t.m.
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"t91.abi", # occopt 9 tests on Si
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"t92.abi", # check extended fpmd routines with low number of bands
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"t93.abi", # energy, forces for PAW non-collinear, with usexcnhat=0
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"t94.abi", # energy, stress for PAW non-collinear, with usexcnhat=0
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"t95.abi", # energy, convergence for NC mGGA input with UPFv2.0 format psp
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# Optics with spin-orbit coupling
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"t100.abi", # Optical conductivity with spin-orbit coupling - ABINIT step
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"t101.abi", # Optical conductivity with spin-orbit coupling - CONDUCTI step
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"t102.abi", # X-ray core spectrocopy with spin-orbit coupling - ABINIT step
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"t103.abi", # X-ray core spectrocopy with spin-orbit coupling - CONDUCTI step
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# Optcell test
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"t104.abi", # Testing optcell 6 to relax 3rd vector not orthogonal to 1st and 2nd vectors
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# PAW+U and lruj/ujdet utilities
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"t105.abi", # Preliminary step for tests 106-109; generate WFK and DEN
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"t106.abi", # Hubbard U (macro_uj=1) test of ujdet subroutines
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"t107.abi", # Hund's J (macro_uj=4); preliminary step for t109
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"t108.abi", # Test of irdden and prtdosm input keywords
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"t109.abi", # Test of lruj post-processing w/ four LRUJ.nc files from t107
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# Lattice Wannier function
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# scdm-k method for lattice wannier function in anaddb (disentangle option 2)
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"t110.abi",
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# projWF method for lattice wannier function in anaddb (disentangle option 2)
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"t111.abi",
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# local orbital magnetic moments calculation.
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"t112.abi", # test prt_lorbmag printing local orbital magnetic moments in atomic spheres
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# GS PAW Hybrid functionals
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"t120.abi", # test PBE0 and related functionals with PAW
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# UPF2 format for norm-conserving pseudopotentials
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"t130.abi", # UPF2
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"t131.abi", # UPF2 with SOC
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"t132.abi", # Forces using Beigi 2D cut-off
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# more DFPT
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"t140.abi", # test orbital magnetism with DDK wavefunctions on AlP solid
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"t141.abi", # test orbital magnetism with DDK wavefunctions on AlP solid with nspinor 2
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"t142.abi", # test orbital magnetism with DDK wavefunctions on AlP solid with nsppol 2
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"t143.abi", # test orbital magnetism with DDK wavefunctions and metallic sodium
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"t144.abi", # test orbital magnetism with discretized DDK wavefunctions on AlP solid
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"t145.abi", # test quadrupole calculation with all negative KB energies As PSP
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"t146.abi", # test antisymmetric vector potential response and quadrupoles of HF molecule
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"t147.abi", # test total vector potential response and quadrupoles of HF molecule
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"t148.abi", # test flexoelectric tensor calculation with ffnl_lw=1
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# write_files behaviour
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"t150.abi", # test the behaviour of supravariable write_files
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# DDB file conversion
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"t160.abi", # convert DDB from text to netcdf
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"t161.abi", # convert DDB from netcdf to text
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# Symmetry recognition and possible corrections, including inaccurate POSCAR files
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"t180.abi", # test treatment of inaccurate POSCAR file
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"t181.abi", # test treatment of inaccurate POSCAR file
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"t183.abi", # test treatment of inaccurate POSCAR file
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"t184.abi", # test treatment of inaccurate POSCAR file
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"t185.abi", # test treatment of inaccurate POSCAR file
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"t186.abi", # test treatment of inaccurate POSCAR file
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"t187.abi", # test treatment of inaccurate POSCAR file
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"t188.abi", # test treatment of inaccurate POSCAR file
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"t189.abi", # test post treatment of an increase of symmetry due to geometry optimization
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"t190.abi", # check slight misalignment of rprim, with large tolsym
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"t191.abi", # check slightly incorrect xred, with large tolsym
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"t192.abi", # check slightly incorrect rprim and xred, yielding correction to tnons, although still not tolerated.
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"t193.abi", # check slightly incorrect rprim and xred, yielding correction to tnons, tolerated.
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"t195.abi", # test treatment of inaccurate POSCAR file
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"t196.abi", # test treatment of inaccurate POSCAR file
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"t197.abi", # test treatment of inaccurate POSCAR file
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"t198.abi", # test treatment of inaccurate POSCAR file
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"t199.abi", # test treatment of inaccurate POSCAR file
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# new tolwfr usage
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"t200.abi", # tolwfr with other tolerances
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"t201.abi", # tolwfr with tolvrs + nbdbuf with lobpcg
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"t202.abi", # tolwfr_diago with tolvrs and tolvrs+tolwfr with lobpcg
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# nblock_lobpcg
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"t205.abi", # test nblock_lobpcg input
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# Chebfi2
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"t206.abi", # check that various algorithm give the same results (including wfoptalg=111). istwfk=1.
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"t207.abi", # same as t206 but with nspinor=2
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]
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