--------------------------------------
 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
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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