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