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QM Methods

InteractionMethod

Bases: QmMethod

Source code in openqdc/methods/enums.py 
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class InteractionMethod(QmMethod):
    CCSD_T_NN = Functional.CCSDT, BasisSet.NN
    CCSD_T_CBS = Functional.CCSDT, BasisSet.CBS
    CCSD_T_CC_PVDZ = Functional.CCSDT, BasisSet.CC_PVDZ
    DCCSDT_HA_DZ = Functional.DCCSDT, BasisSet.HA_DZ
    DCCSDT_HA_TZ = Functional.DCCSDT, BasisSet.HA_TZ
    DLPNO_CCSDT = Functional.DLPNO_CCSDT, BasisSet.NONE
    DLPNO_CCSDT0 = (
        Functional.DLPNO_CCSDT0,
        BasisSet.NONE,
    )
    FN_DMC = Functional.FN_DMC, BasisSet.NONE
    FIXED = Functional.FIXED, BasisSet.NONE
    LNO_CCSDT = Functional.LNO_CCSDT, BasisSet.NONE
    MP2_CBS = Functional.MP2, BasisSet.CBS
    MP2_CC_PVDZ = Functional.MP2, BasisSet.CC_PVDZ
    MP2_CC_PVQZ = Functional.MP2, BasisSet.CC_PVQZ
    MP2_CC_PVTZ = Functional.MP2, BasisSet.CC_PVTZ
    MP2_5_CBS_ADZ = Functional.MP2_5, BasisSet.CBS_ADZ
    MP2C_CBS = Functional.MP2C, BasisSet.CBS
    QCISDT_CBS = Functional.QCISDT, BasisSet.CBS
    SAPT0_AUG_CC_PWCVXZ = Functional.SAPT0, BasisSet.AUG_CC_PWCVXZ
    SAPT0_JUN_CC_PVDZ = Functional.SAPT0, BasisSet.JUN_CC_PVDZ
    SAPT0_JUN_CC_PVDDZ = Functional.SAPT0, BasisSet.JUN_CC_PVDDZ
    SAPT0_AUG_CC_PVDDZ = Functional.SAPT0, BasisSet.AUG_CC_PVDDZ

    @property
    def atom_energies_dict(self):
        """Get an empty atomization energy dictionary because Interaction methods don't require this"""
        return {}

atom_energies_dict property

Get an empty atomization energy dictionary because Interaction methods don't require this

PotentialMethod

Bases: QmMethod

Source code in openqdc/methods/enums.py 
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class PotentialMethod(QmMethod):  # SPLIT FOR INTERACTIO ENERGIES AND FIX MD1
    B1LYP_VWN5_DZP = Functional.B1LYP_VWN5, BasisSet.DZP
    B1LYP_VWN5_SZ = Functional.B1LYP_VWN5, BasisSet.SZ
    B1LYP_VWN5_TZP = Functional.B1LYP_VWN5, BasisSet.TZP
    B1PW91_VWN5_DZP = Functional.B1PW91_VWN5, BasisSet.DZP
    B1PW91_VWN5_SZ = Functional.B1PW91_VWN5, BasisSet.SZ
    B1PW91_VWN5_TZP = Functional.B1PW91_VWN5, BasisSet.TZP
    B3LYP_STO3G = Functional.B3LYP, BasisSet.STO3G  # TODO: calculate e0s
    B3LYP_VWN5_DZP = Functional.B3LYP_VWN5, BasisSet.DZP
    B3LYP_VWN5_SZ = Functional.B3LYP_VWN5, BasisSet.SZ
    B3LYP_VWN5_TZP = Functional.B3LYP_VWN5, BasisSet.TZP
    B3LYP_S_VWN5_DZP = Functional.B3LYP_S_VWN5, BasisSet.DZP
    B3LYP_S_VWN5_SZ = Functional.B3LYP_S_VWN5, BasisSet.SZ
    B3LYP_S_VWN5_TZP = Functional.B3LYP_S_VWN5, BasisSet.TZP
    B3LYP_D_DZP = Functional.B3LYPD, BasisSet.DZP
    B3LYP_D_SZ = Functional.B3LYPD, BasisSet.SZ
    B3LYP_D_TZP = Functional.B3LYPD, BasisSet.TZP
    B3LYP_D3_BJ_DEF2_TZVP = Functional.B3LYP_D3_BJ, BasisSet.DEF2_TZVP
    B3LYP_6_31G_D = Functional.B3LYP, BasisSet.GSTAR
    B3LYP_DEF2_TZVP = Functional.B3LYP, BasisSet.DEF2_TZVP
    B97_1_DZP = Functional.B97_1, BasisSet.DZP
    B97_1_SZ = Functional.B97_1, BasisSet.SZ
    B97_1_TZP = Functional.B97_1, BasisSet.TZP
    B97_2_DZP = Functional.B97_2, BasisSet.DZP
    B97_2_SZ = Functional.B97_2, BasisSet.SZ
    B97_2_TZP = Functional.B97_2, BasisSet.TZP
    B97_D_DZP = Functional.B97_D, BasisSet.DZP
    B97_D_SZ = Functional.B97_D, BasisSet.SZ
    B97_D_TZP = Functional.B97_D, BasisSet.TZP
    B97_DZP = Functional.B97, BasisSet.DZP
    B97_SZ = Functional.B97, BasisSet.SZ
    B97_TZP = Functional.B97, BasisSet.TZP
    BECKE00_X_ONLY_DZP = Functional.BECKE00_X_ONLY, BasisSet.DZP
    BECKE00_X_ONLY_SZ = Functional.BECKE00_X_ONLY, BasisSet.SZ
    BECKE00_X_ONLY_TZP = Functional.BECKE00_X_ONLY, BasisSet.TZP
    BECKE00_DZP = Functional.BECKE00, BasisSet.DZP
    BECKE00_SZ = Functional.BECKE00, BasisSet.SZ
    BECKE00_TZP = Functional.BECKE00, BasisSet.TZP
    BECKE00X_XC_DZP = Functional.BECKE00X_XC, BasisSet.DZP
    BECKE00X_XC_SZ = Functional.BECKE00X_XC, BasisSet.SZ
    BECKE00X_XC_TZP = Functional.BECKE00X_XC, BasisSet.TZP
    BECKE88X_BR89C_DZP = Functional.BECKE88X_BR89C, BasisSet.DZP
    BECKE88X_BR89C_SZ = Functional.BECKE88X_BR89C, BasisSet.SZ
    BECKE88X_BR89C_TZP = Functional.BECKE88X_BR89C, BasisSet.TZP
    BHANDH_DZP = Functional.BHANDH, BasisSet.DZP
    BHANDH_SZ = Functional.BHANDH, BasisSet.SZ
    BHANDH_TZP = Functional.BHANDH, BasisSet.TZP
    BHANDHLYP_DZP = Functional.BHANDHLYP, BasisSet.DZP
    BHANDHLYP_SZ = Functional.BHANDHLYP, BasisSet.SZ
    BHANDHLYP_TZP = Functional.BHANDHLYP, BasisSet.TZP
    BLAP3_DZP = Functional.BLAP3, BasisSet.DZP
    BLAP3_SZ = Functional.BLAP3, BasisSet.SZ
    BLAP3_TZP = Functional.BLAP3, BasisSet.TZP
    BLYP_D_DZP = Functional.BLYPD, BasisSet.DZP
    BLYP_D_SZ = Functional.BLYPD, BasisSet.SZ
    BLYP_D_TZP = Functional.BLYPD, BasisSet.TZP
    BLYP_DZP = Functional.BLYP, BasisSet.DZP
    BLYP_SZ = Functional.BLYP, BasisSet.SZ
    BLYP_TZP = Functional.BLYP, BasisSet.TZP
    BMTAU1_DZP = Functional.BMTAU1, BasisSet.DZP
    BMTAU1_SZ = Functional.BMTAU1, BasisSet.SZ
    BMTAU1_TZP = Functional.BMTAU1, BasisSet.TZP
    BOP_DZP = Functional.BOP, BasisSet.DZP
    BOP_SZ = Functional.BOP, BasisSet.SZ
    BOP_TZP = Functional.BOP, BasisSet.TZP
    BP_DZP = Functional.BP, BasisSet.DZP
    BP_SZ = Functional.BP, BasisSet.SZ
    BP_TZP = Functional.BP, BasisSet.TZP
    BP86_D_DZP = Functional.BP86_D, BasisSet.DZP
    BP86_D_SZ = Functional.BP86_D, BasisSet.SZ
    BP86_D_TZP = Functional.BP86_D, BasisSet.TZP
    CCSD_T_CBS = Functional.CCSDT, BasisSet.CBS
    CCSD_T_CC_PVTZ = Functional.CCSDT, BasisSet.CC_PVDZ
    CCSD_T_CC_PVDZ = Functional.CCSDT, BasisSet.CC_PVDZ
    CCSD_CC_PVDZ = Functional.CCSD, BasisSet.CC_PVDZ

    DFT3B = Functional.DFT3B, BasisSet.NONE
    DSD_BLYP_D3_BJ_DEF2_TZVP = Functional.DSD_BLYP_D3_BJ, BasisSet.DEF2_TZVP
    FT97_DZP = Functional.FT97, BasisSet.DZP
    FT97_SZ = Functional.FT97, BasisSet.SZ
    FT97_TZP = Functional.FT97, BasisSet.TZP
    GFN1_XTB = Functional.GFN1_XTB, BasisSet.NONE
    GFN2_XTB = Functional.GFN2_XTB, BasisSet.NONE
    HCTH_120_DZP = Functional.HCTH_120, BasisSet.DZP
    HCTH_120_SZ = Functional.HCTH_120, BasisSet.SZ
    HCTH_120_TZP = Functional.HCTH_120, BasisSet.TZP
    HCTH_147_DZP = Functional.HCTH_147, BasisSet.DZP
    HCTH_147_SZ = Functional.HCTH_147, BasisSet.SZ
    HCTH_147_TZP = Functional.HCTH_147, BasisSet.TZP
    HCTH_407_DZP = Functional.HCTH_407, BasisSet.DZP
    HCTH_407_SZ = Functional.HCTH_407, BasisSet.SZ
    HCTH_407_TZP = Functional.HCTH_407, BasisSet.TZP
    HCTH_93_DZP = Functional.HCTH_93, BasisSet.DZP
    HCTH_93_SZ = Functional.HCTH_93, BasisSet.SZ
    HCTH_93_TZP = Functional.HCTH_93, BasisSet.TZP
    HF_DEF2_TZVP = Functional.HF, BasisSet.DEF2_TZVP
    HF_CC_PVDZ = (
        Functional.HF,
        BasisSet.CC_PVDZ,
    )
    HF_CC_PVQZ = (
        Functional.HF,
        BasisSet.CC_PVQZ,
    )
    HF_CC_PVTZ = (
        Functional.HF,
        BasisSet.CC_PVTZ,
    )
    KCIS_MODIFIED_DZP = Functional.KCIS_MODIFIED, BasisSet.DZP
    KCIS_MODIFIED_SZ = Functional.KCIS_MODIFIED, BasisSet.SZ
    KCIS_MODIFIED_TZP = Functional.KCIS_MODIFIED, BasisSet.TZP
    KCIS_ORIGINAL_DZP = Functional.KCIS_ORIGINAL, BasisSet.DZP
    KCIS_ORIGINAL_SZ = Functional.KCIS_ORIGINAL, BasisSet.SZ
    KCIS_ORIGINAL_TZP = Functional.KCIS_ORIGINAL, BasisSet.TZP
    KMLYP_VWN5_DZP = Functional.KMLYP_VWN5, BasisSet.DZP
    KMLYP_VWN5_SZ = Functional.KMLYP_VWN5, BasisSet.SZ
    KMLYP_VWN5_TZP = Functional.KMLYP_VWN5, BasisSet.TZP
    KT1_DZP = Functional.KT1, BasisSet.DZP
    KT1_SZ = Functional.KT1, BasisSet.SZ
    KT1_TZP = Functional.KT1, BasisSet.TZP
    KT2_DZP = Functional.KT2, BasisSet.DZP
    KT2_SZ = Functional.KT2, BasisSet.SZ
    KT2_TZP = Functional.KT2, BasisSet.TZP
    LDA_VWN_DZP = Functional.LDA_VWN, BasisSet.DZP
    LDA_VWN_SZ = Functional.LDA_VWN, BasisSet.SZ
    LDA_VWN_TZP = Functional.LDA_VWN, BasisSet.TZP
    M05_2X_DZP = Functional.M05_2X, BasisSet.DZP
    M05_2X_SZ = Functional.M05_2X, BasisSet.SZ
    M05_2X_TZP = Functional.M05_2X, BasisSet.TZP
    M05_DZP = Functional.M05, BasisSet.DZP
    M05_SZ = Functional.M05, BasisSet.SZ
    M05_TZP = Functional.M05, BasisSet.TZP
    M06_2X_DZP = Functional.M06_2X, BasisSet.DZP
    M06_2X_SZ = Functional.M06_2X, BasisSet.SZ
    M06_2X_TZP = Functional.M06_2X, BasisSet.TZP
    M06_L_DZP = Functional.M06_L, BasisSet.DZP
    M06_L_SZ = Functional.M06_L, BasisSet.SZ
    M06_L_TZP = Functional.M06_L, BasisSet.TZP
    M06_DZP = Functional.M06, BasisSet.DZP
    M06_SZ = Functional.M06, BasisSet.SZ
    M06_TZP = Functional.M06, BasisSet.TZP
    MP2_CC_PVDZ = Functional.MP2, BasisSet.CC_PVDZ
    MP2_CC_PVQZ = Functional.MP2, BasisSet.CC_PVQZ
    MP2_CC_PVTZ = Functional.MP2, BasisSet.CC_PVTZ
    MPBE_DZP = Functional.MPBE, BasisSet.DZP
    MPBE_SZ = Functional.MPBE, BasisSet.SZ
    MPBE_TZP = Functional.MPBE, BasisSet.TZP
    MPBE0KCIS_DZP = Functional.MPBE0KCIS, BasisSet.DZP
    MPBE0KCIS_SZ = Functional.MPBE0KCIS, BasisSet.SZ
    MPBE0KCIS_TZP = Functional.MPBE0KCIS, BasisSet.TZP
    MPBE1KCIS_DZP = Functional.MPBE1KCIS, BasisSet.DZP
    MPBE1KCIS_SZ = Functional.MPBE1KCIS, BasisSet.SZ
    MPBE1KCIS_TZP = Functional.MPBE1KCIS, BasisSet.TZP
    MPBEKCIS_DZP = Functional.MPBEKCIS, BasisSet.DZP
    MPBEKCIS_SZ = Functional.MPBEKCIS, BasisSet.SZ
    MPBEKCIS_TZP = Functional.MPBEKCIS, BasisSet.TZP
    MPW_DZP = Functional.MPW, BasisSet.DZP
    MPW_SZ = Functional.MPW, BasisSet.SZ
    MPW_TZP = Functional.MPW, BasisSet.TZP
    MPW1K_DZP = Functional.MPW1K, BasisSet.DZP
    MPW1K_SZ = Functional.MPW1K, BasisSet.SZ
    MPW1K_TZP = Functional.MPW1K, BasisSet.TZP
    MPW1PW_DZP = Functional.MPW1PW, BasisSet.DZP
    MPW1PW_SZ = Functional.MPW1PW, BasisSet.SZ
    MPW1PW_TZP = Functional.MPW1PW, BasisSet.TZP
    MVS_DZP = Functional.MVS, BasisSet.DZP
    MVS_SZ = Functional.MVS, BasisSet.SZ
    MVS_TZP = Functional.MVS, BasisSet.TZP
    MVSX_DZP = Functional.MVSX, BasisSet.DZP
    MVSX_SZ = Functional.MVSX, BasisSet.SZ
    MVSX_TZP = Functional.MVSX, BasisSet.TZP
    O3LYP_VWN5_DZP = Functional.O3LYP_VWN5, BasisSet.DZP
    O3LYP_VWN5_SZ = Functional.O3LYP_VWN5, BasisSet.SZ
    O3LYP_VWN5_TZP = Functional.O3LYP_VWN5, BasisSet.TZP
    OLAP3_DZP = Functional.OLAP3, BasisSet.DZP
    OLAP3_SZ = Functional.OLAP3, BasisSet.SZ
    OLAP3_TZP = Functional.OLAP3, BasisSet.TZP
    OLYP_DZP = Functional.OLYP, BasisSet.DZP
    OLYP_SZ = Functional.OLYP, BasisSet.SZ
    OLYP_TZP = Functional.OLYP, BasisSet.TZP
    OPBE_DZP = Functional.OPBE, BasisSet.DZP
    OPBE_SZ = Functional.OPBE, BasisSet.SZ
    OPBE_TZP = Functional.OPBE, BasisSet.TZP
    OPBE0_DZP = Functional.OPBE0, BasisSet.DZP
    OPBE0_SZ = Functional.OPBE0, BasisSet.SZ
    OPBE0_TZP = Functional.OPBE0, BasisSet.TZP
    OPERDEW_DZP = Functional.OPERDEW, BasisSet.DZP
    OPERDEW_SZ = Functional.OPERDEW, BasisSet.SZ
    OPERDEW_TZP = Functional.OPERDEW, BasisSet.TZP
    PBE_D_DZP = Functional.PBE_D, BasisSet.DZP
    PBE_D_SZ = Functional.PBE_D, BasisSet.SZ
    PBE_D_TZP = Functional.PBE_D, BasisSet.TZP
    PBE_D3_BJ_DEF2_TZVP = Functional.PBE_D3_BJ, BasisSet.DEF2_TZVP
    PBE_DEF2_TZVP = Functional.PBE, BasisSet.DEF2_TZVP
    PBE_DZP = Functional.PBE, BasisSet.DZP
    PBE_SZ = Functional.PBE, BasisSet.SZ
    PBE_TZP = Functional.PBE, BasisSet.TZP
    PBE0_DZP = Functional.PBE0, BasisSet.DZP
    PBE0_DEF2_TZVP = Functional.PBE0, BasisSet.DEF2_TZVP
    PBE0_SZ = Functional.PBE0, BasisSet.SZ
    PBE0_TZP = Functional.PBE0, BasisSet.TZP
    PBE0_MBD_DEF2_TZVPP = Functional.PBE0_MBD, BasisSet.DEF2_TZVPPD
    PBESOL_DZP = Functional.PBESOL, BasisSet.DZP
    PBESOL_SZ = Functional.PBESOL, BasisSet.SZ
    PBESOL_TZP = Functional.PBESOL, BasisSet.TZP
    PKZB_DZP = Functional.PKZB, BasisSet.DZP
    PKZB_SZ = Functional.PKZB, BasisSet.SZ
    PKZB_TZP = Functional.PKZB, BasisSet.TZP
    PKZBX_KCISCOR_DZP = Functional.PKZBX_KCISCOR, BasisSet.DZP
    PKZBX_KCISCOR_SZ = Functional.PKZBX_KCISCOR, BasisSet.SZ
    PKZBX_KCISCOR_TZP = Functional.PKZBX_KCISCOR, BasisSet.TZP
    PM6 = Functional.PM6, BasisSet.NONE
    PW91_DZP = Functional.PW91, BasisSet.DZP
    PW91_SZ = Functional.PW91, BasisSet.SZ
    PW91_TZP = Functional.PW91, BasisSet.TZP
    REVPBE_D3_BJ_DEF2_TZVP = Functional.REVPBE_D3_BJ, BasisSet.DEF2_TZVP
    REVPBE_DZP = Functional.REVPBE, BasisSet.DZP
    REVPBE_SZ = Functional.REVPBE, BasisSet.SZ
    REVPBE_TZP = Functional.REVPBE, BasisSet.TZP
    REVTPSS_DZP = Functional.REVTPSS, BasisSet.DZP
    REVTPSS_SZ = Functional.REVTPSS, BasisSet.SZ
    REVTPSS_TZP = Functional.REVTPSS, BasisSet.TZP
    RGE2_DZP = Functional.RGE2, BasisSet.DZP
    RGE2_SZ = Functional.RGE2, BasisSet.SZ
    RGE2_TZP = Functional.RGE2, BasisSet.TZP
    RPBE_DZP = Functional.RPBE, BasisSet.DZP
    RPBE_SZ = Functional.RPBE, BasisSet.SZ
    RPBE_TZP = Functional.RPBE, BasisSet.TZP
    SSB_D_DZP = Functional.SSB_D, BasisSet.DZP
    SSB_D_SZ = Functional.SSB_D, BasisSet.SZ
    SSB_D_TZP = Functional.SSB_D, BasisSet.TZP
    SVWN_DEF2_TZVP = Functional.SVWN, BasisSet.DEF2_TZVP
    TMGGA_DZP = Functional.TMGGA, BasisSet.DZP
    TMGGA_SZ = Functional.TMGGA, BasisSet.SZ
    TMGGA_TZP = Functional.TMGGA, BasisSet.TZP
    TAU_HCTH_HYBRID_DZP = Functional.TAU_HCTH_HYBRID, BasisSet.DZP
    TAU_HCTH_HYBRID_SZ = Functional.TAU_HCTH_HYBRID, BasisSet.SZ
    TAU_HCTH_HYBRID_TZP = Functional.TAU_HCTH_HYBRID, BasisSet.TZP
    TAU_HCTH_DZP = Functional.TAU_HCTH, BasisSet.DZP
    TAU_HCTH_SZ = Functional.TAU_HCTH, BasisSet.SZ
    TAU_HCTH_TZP = Functional.TAU_HCTH, BasisSet.TZP
    TCSSD_T_CC_PVDZ = Functional.TCSSD_T, BasisSet.CC_PVDZ
    TPSSD_DZP = Functional.TPSSD, BasisSet.DZP
    TPSSD_SZ = Functional.TPSSD, BasisSet.SZ
    TPSSD_TZP = Functional.TPSSD, BasisSet.TZP
    TPSS_DZP = Functional.TPSS, BasisSet.DZP
    TPSS_SZ = Functional.TPSS, BasisSet.SZ
    TPSS_TZP = Functional.TPSS, BasisSet.TZP
    TPSSH_DEF2_TZVP = Functional.TPSSH, BasisSet.DEF2_TZVP
    TPSSH_DZP = Functional.TPSSH, BasisSet.DZP
    TPSSH_SZ = Functional.TPSSH, BasisSet.SZ
    TPSSH_TZP = Functional.TPSSH, BasisSet.TZP
    TTM2_1_F = Functional.TTM2_1_F, BasisSet.NONE
    VS98_X_XC_DZP = Functional.VS98_X_XC, BasisSet.DZP
    VS98_X_XC_SZ = Functional.VS98_X_XC, BasisSet.SZ
    VS98_X_XC_TZP = Functional.VS98_X_XC, BasisSet.TZP
    VS98_X_ONLY_DZP = Functional.VS98_X_ONLY, BasisSet.DZP
    VS98_X_ONLY_SZ = Functional.VS98_X_ONLY, BasisSet.SZ
    VS98_X_ONLY_TZP = Functional.VS98_X_ONLY, BasisSet.TZP
    VS98_DZP = Functional.VS98, BasisSet.DZP
    VS98_SZ = Functional.VS98, BasisSet.SZ
    VS98_TZP = Functional.VS98, BasisSet.TZP
    WB97M_D3BJ_DEF2_TZVPPD = Functional.WB97M_D3BJ, BasisSet.DEF2_TZVPPD
    WB97X_D_DEF2_SVP = Functional.WB97X_D, BasisSet.DEF2_SVP
    WB97X_D3_DEF2_TZVP = Functional.WB97X_D3, BasisSet.DEF2_TZVP
    WB97X_D3_CC_PVDZ = Functional.WB97X_D3, BasisSet.CC_PVDZ
    WB97X_6_31G_D = Functional.WB97X, BasisSet.GSTAR
    WB97X_CC_PVTZ = Functional.WB97X, BasisSet.CC_PVTZ
    X3LYP_VWN5_DZP = Functional.X3LYP_VWN5, BasisSet.DZP
    X3LYP_VWN5_SZ = Functional.X3LYP_VWN5, BasisSet.SZ
    X3LYP_VWN5_TZP = Functional.X3LYP_VWN5, BasisSet.TZP
    XLYP_DZP = Functional.XLYP, BasisSet.DZP
    XLYP_SZ = Functional.XLYP, BasisSet.SZ
    XLYP_TZP = Functional.XLYP, BasisSet.TZP
    NONE = Functional.NONE, BasisSet.NONE

    def _build_default_dict(self):
        e0_dict = {}
        for SYMBOL in ATOM_SYMBOLS:
            for CHARGE in range(-10, 11):
                e0_dict[(SYMBOL, CHARGE)] = array([0], dtype=float32)
        return e0_dict

    @property
    def atom_energies_dict(self):
        """Get the atomization energy dictionary"""
        key = str(self)
        try:
            # print(key)
            energies = atom_energy_collection.get(key, {})
            if len(energies) == 0:
                raise
        except:  # noqa
            logger.info(f"No available atomization energy for the QM method {key}. All values are set to 0.")
            energies = self._build_default_dict()
        return energies

atom_energies_dict property

Get the atomization energy dictionary

QmMethod

Bases: Enum

Source code in openqdc/methods/enums.py 
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class QmMethod(Enum):
    def __init__(self, functional: Functional, basis_set: BasisSet, cost: float = 0):
        self.functional = functional
        self.basis_set = basis_set
        self.cost = cost

    def __str__(self):
        if self.basis_set != "":
            s = "/".join([str(self.functional), str(self.basis_set)])
        else:
            s = str(self.functional)
        return s

    @property
    def atom_energies_matrix(self):
        """Get the atomization energy matrix"""
        energies = self.atom_energies_dict
        mat = to_e_matrix(energies)

        return mat

    @property
    def atom_energies_dict(self):
        """Get the atomization energy dictionary"""
        raise NotImplementedError()

atom_energies_dict property

Get the atomization energy dictionary

atom_energies_matrix property

Get the atomization energy matrix

Isolated Atom Energies

to_e_matrix(atom_energies)

Get the matrix of isolated atom energies for a dict of non-null values calculates

Parameters:

Name Type Description Default
atom_energies Dict

Dict of energies computed for a given QM method. Keys are pairs of (atom, charge) and values are energy values

 required

np.ndarray of shape (MAX_ATOMIC_NUMBER, 2 * MAX_CHARGE + 1)

Type Description
ndarray

Matrix containing the isolated atom energies for each atom and charge written in the form:

        |   | -2 | -1 | 0 | +1 | +2 | <- charges
        |---|----|----|---|----|----|
        | 0 |    |    |   |    |    |
        | 1 |    |    |   |    |    |
        | 2 |    |    |   |    |    |
Source code in openqdc/methods/atom_energies.py 
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def to_e_matrix(atom_energies: Dict) -> np.ndarray:
    """
    Get the matrix of isolated atom energies for a dict of non-null values calculates

    Parameters:
        atom_energies: Dict of energies computed for a given QM method.
            Keys are pairs of (atom, charge) and values are energy values

    Returns: np.ndarray of shape (MAX_ATOMIC_NUMBER, 2 * MAX_CHARGE + 1)
        Matrix containing the isolated atom energies for each atom and charge written in the form:

                        |   | -2 | -1 | 0 | +1 | +2 | <- charges
                        |---|----|----|---|----|----|
                        | 0 |    |    |   |    |    |
                        | 1 |    |    |   |    |    |
                        | 2 |    |    |   |    |    |
    """

    matrix = np.zeros((MAX_ATOMIC_NUMBER, MAX_CHARGE_NUMBER))
    if len(atom_energies) > 0:
        for key in atom_energies.keys():
            try:
                matrix[ATOMIC_NUMBERS[key[0]], key[1] + MAX_CHARGE] = atom_energies[key]
            except KeyError:
                logger.error(f"Isolated atom energies not found for {key}")
    return matrix