# Test data file for cp2k
potentials:
  21e2f468a18404ff6119fe801da81e43:
    '@class': GthPotential
    '@module': pymatgen.io.cp2k.inputs
    '@version': null
    alias_names:
    - GTH-GGA-q4
    c_exp_ppl:
    - -6.26927043053227
    element:
      '@class': Element
      '@module': pymatgen.core.periodic_table
      element: Si
    filename: POTENTIAL_UZH
    hprj_ppnl:
      '0':
        '0':
          '0': 8.95185227086162
          '1': -2.70627090617658
        '1':
          '0': 3.49378652994003
      '1':
        '0':
          '0': 2.4312767590505
    info:
      '@class': PotentialInfo
      '@module': pymatgen.io.cp2k.inputs
      '@version': null
      electrons: 4
      nlcc: null
      potential_type: GTH
      xc: PBE
    n_elecs:
      '0': 2
      '1': 2
      '2': 0
      '3': 0
    name: GTH-PBE-q4
    nexp_ppl: 1
    nprj: 2
    nprj_ppnl:
      '0': 2
      '1': 1
    potential: Pseudopotential
    r_loc: 0.43998262317118
    radii:
      '0': 0.43563454498612
      '1': 0.49795764581723
    version: null
basis_sets:
  30767c18f6e7e46c1b56c1d34ff6007d:
    '@class': GaussianTypeOrbitalBasisSet
    '@module': pymatgen.io.cp2k.inputs
    '@version': null
    alias_names:
    - SZV-GTH
    coefficients:
    - '0':
        '0':
          '0': 0.3290356759
        '1':
          '0': 0.0474536439
      '1':
        '0':
          '0': -0.2533162616
        '1':
          '0': -0.2594495462
      '2':
        '0':
          '0': -0.7870936517
        '1':
          '0': -0.5440932235
      '3':
        '0':
          '0': -0.1909870193
        '1':
          '0': -0.3623984652
    element:
      '@class': Element
      '@module': pymatgen.core.periodic_table
      element: Si
    exponents:
    - - 1.20324036
      - 0.468838597
      - 0.167985391
      - 0.057561689
    filename: GTH_BASIS_SETS
    info:
      '@class': BasisInfo
      '@module': pymatgen.io.cp2k.inputs
      '@version': null
      admm: false
      cc: false
      contracted: null
      core: null
      diffuse: 0
      electrons: 4
      lri: false
      molopt: false
      pc: false
      polarization: 0
      sr: false
      valence: 1
      xc: null
    lmax:
    - 1
    lmin:
    - 0
    n:
    - 3
    name: SZV-GTH-q4
    nset: 1
    nshell:
    - '0': 1
      '1': 1
    potential: Pseudopotential
    version: null
  da9aa03297b93d6b497c19c7def10af0:
    '@class': GaussianTypeOrbitalBasisSet
    '@module': pymatgen.io.cp2k.inputs
    '@version': null
    alias_names: []
    coefficients:
    - '0':
        '0':
          '0': 1.0
    - '0':
        '0':
          '0': -2.467978079989986
      '1':
        '0':
          '0': 1.0
    - '0':
        '1':
          '0': 1.0
    - '0':
        '1':
          '0': 1.0
      '1':
        '1':
          '0': -0.03233631711903798
    element:
      '@class': Element
      '@module': pymatgen.core.periodic_table
      element: Si
    exponents:
    - - 0.09648
    - - 0.24696
      - 1.27756
    - - 0.08949
    - - 0.29563
      - 2.20247
    filename: BASIS_ADMM
    info:
      '@class': BasisInfo
      '@module': pymatgen.io.cp2k.inputs
      '@version': null
      admm: true
      cc: false
      contracted: true
      core: null
      diffuse: 0
      electrons: null
      lri: false
      molopt: false
      pc: false
      polarization: 0
      sr: false
      valence: 3
      xc: null
    lmax:
    - 0
    - 0
    - 1
    - 1
    lmin:
    - 0
    - 0
    - 1
    - 1
    n:
    - 1
    - 1
    - 1
    - 1
    name: cFIT3
    nset: 4
    nshell:
    - '0': 1
    - '0': 1
    - '1': 1
    - '1': 1
    potential: Pseudopotential
    version: null