-------------------------------------- Purposes for this test directory is: -------------------------------------- 1, cover most features of ABACUS 2, autotest script to check if the version is correct. (reference result calculated by one core and saved in result.ref) (user can change NUMBEROFPROCESS value in integrate/general_info to test by multi cores) -------------------------------------- Folders in this directory -------------------------------------- 01_PW: KSDFT calculations in PW basis with multple k-point setting. 02_NAO_Gamma: KSDFT calculations in NAO basis with gamma-only k-point setting. 03_NAO_multik: KSDFT calculations in NAO basis with multiple k-point setting. 04_FF: Force fields, including Lennard-Jones potentials, Deep Potentials and Neuroevolution Potential. 05_rtTDDFT: Real-time TDDFT tests. 06_SDFT: Stochastic DFT tests. 07_OFDFT: Orbital-free DFT tests. 08_EXX: Hybrid functional and LR-TDDFT tests. 09_DeePKS: DeePKS tests. 10_others: Other tests such as LCAO in pw. 11_PW_GPU: KSDFT calculations in PW basis with multple k-point setting using GPU. 12_NAO_Gamma_GPU: KSDFT calculations in NAO basis with gamma-only k-point setting using GPU. 13_NAO_multik_GPU: KSDFT calculations in NAO basis with multiple k-point setting using GPU. 15_rtTDDFT_GPU: Real-time TDDFT tests using LCAO basis running on GPU. 16_SDFT_GPU: Integrate tests for stochastic DFT running on GPU. CMakeLists.txt: Cmake file for this directory. integrate: Store acripts for integrte tests. libxc: Examples related to LibXC, will be refactored soon. performance: Examples related to performance of ABACUS, will be refactored soon. PP_ORB: Collection of all the used pseudopotentials and numerical atomic orbitals. README: This file -------------------------------------- How to run tests -------------------------------------- 1. Modify the file '/integrate/general_info' and set appropriate parameters. 2. Set the appropriate 'abacus' in the Autotst.sh. 3. Enter each integrate test directory, try this script for autotests ../integrate/Autotest.sh 4. if you want to focus on No.xxx example, such as 101_PW_OU: cd 101_PW_OU and then type ./../integrate/Single.sh $parameter # you can choose $parameter among "" (empty), debug or ref # 'ref': generate result.ref file (the answer you need) -------------------------------------- Some comman names appear in the tests -------------------------------------- _PW plain wave bases _NO numerical atoms orbitals bases _NP expand numerical atoms orbitals in plane-wave basis _OU old upf pseudopotential file _15 SG15 pseudopotential file _VW vwr pseudopotential file _DJ DOJO pseudopotential file _FD smearing methodL Fermi-dirac _FX smearing method: Fixed occupations _M2 smearing method: mp2 _MP smearing method: Methfessel-Paxton (MP) _MV smearing method: Marzari-Vanderbilt _SG smearing method: Gaussian _SY turn on symmetry _CG cg diagonalization method _DA david diagonalization method _S1 one spin channel _S2 two spin channels _S4 four spin channels _GE genelpa diagonalization method _SC scalapack diagonalization method _RE relax calculation _CR cell-relax calculation _CF calculate and output force _CS calculate and output stress _MD molecular dynamics _TD real-time TDDFT _LR linear response TDDFT _OH output Halmitonian matrix _OB output bands file _OD output DOS file _OW output wave functions _OC output charge density _OK output kinetic energy density _GO gamma_only method _KP all K-Points method _FM ferromagnetic nspin=2 _AF anti-ferromagnetic nspin=2 anti initial magnetism _PU DFT plus U _BS BSSE _PL mixing_type plain mixing _KK mixing_type kerker mixing _PU mixing_type pulay mixing _PK mixing_type pulay-kerker mixing _BD mixing_type broyden mixing _SO spin orbit coupling (SOC) _XX EXX _VD VDW (both d2 or d3) _MG move ions method: cg _MF move ions method: FIRE _MB move ions method: bfgs _MT move ions method: bfgs_traj _1O first-order charge extrapolation _2O second-order charge extrapolation Orbital free DFT properties _OF orbital free density functional theory (OFDFT) _OP optimization method used in OFDFT _KE kinetic energy functional used in OFDFT _CO convergence check
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