diff --git a/emmet-core/emmet/core/vasp/calc_types/enums.py b/emmet-core/emmet/core/vasp/calc_types/enums.py new file mode 100644 index 0000000000..969ef11db6 --- /dev/null +++ b/emmet-core/emmet/core/vasp/calc_types/enums.py @@ -0,0 +1,704 @@ +""" +Autogenerated Enums for VASP RunType, TaskType, and CalcType +Do not edit this by hand. Edit generate.py or run_types.yaml instead +""" +from emmet.core.utils import ValueEnum + + +class RunType(ValueEnum): + """ VASP calculation run types """ + + AM05 = "AM05" + GGA = "GGA" + PBE = "PBE" + PBESol = "PBESol" + RevPBE_PADE = "RevPBE+PADE" + optB86b = "optB86b" + optB88 = "optB88" + optPBE = "optPBE" + revPBE = "revPBE" + B3LYP = "B3LYP" + HF = "HF" + HSE03 = "HSE03" + HSE06 = "HSE06" + PB0 = "PB0" + M06L = "M06L" + MBJL = "MBJL" + MS0 = "MS0" + MS1 = "MS1" + MS2 = "MS2" + RTPSS = "RTPSS" + SCAN = "SCAN" + TPSS = "TPSS" + SCAN_rVV10 = "SCAN-rVV10" + optB86b_vdW = "optB86b-vdW" + optB88_vdW = "optB88-vdW" + optPBE_vdW = "optPBE-vdW" + rev_vdW_DF2 = "rev-vdW-DF2" + revPBE_vdW = "revPBE-vdW" + vdW_DF2 = "vdW-DF2" + AM05_U = "AM05+U" + GGA_U = "GGA+U" + PBE_U = "PBE+U" + PBESol_U = "PBESol+U" + RevPBE_PADE_U = "RevPBE+PADE+U" + optB86b_U = "optB86b+U" + optB88_U = "optB88+U" + optPBE_U = "optPBE+U" + revPBE_U = "revPBE+U" + B3LYP_U = "B3LYP+U" + HF_U = "HF+U" + HSE03_U = "HSE03+U" + HSE06_U = "HSE06+U" + PB0_U = "PB0+U" + M06L_U = "M06L+U" + MBJL_U = "MBJL+U" + MS0_U = "MS0+U" + MS1_U = "MS1+U" + MS2_U = "MS2+U" + RTPSS_U = "RTPSS+U" + SCAN_U = "SCAN+U" + TPSS_U = "TPSS+U" + SCAN_rVV10_U = "SCAN-rVV10+U" + optB86b_vdW_U = "optB86b-vdW+U" + optB88_vdW_U = "optB88-vdW+U" + optPBE_vdW_U = "optPBE-vdW+U" + rev_vdW_DF2_U = "rev-vdW-DF2+U" + revPBE_vdW_U = "revPBE-vdW+U" + vdW_DF2_U = "vdW-DF2+U" + LDA = "LDA" + LDA_U = "LDA+U" + + +class TaskType(ValueEnum): + """ VASP calculation task types """ + + NSCF_Line = "NSCF Line" + NSCF_Uniform = "NSCF Uniform" + Dielectric = "Dielectric" + DFPT = "DFPT" + DFPT_Dielectric = "DFPT Dielectric" + NMR_Nuclear_Shielding = "NMR Nuclear Shielding" + NMR_Electric_Field_Gradient = "NMR Electric Field Gradient" + Static = "Static" + Structure_Optimization = "Structure Optimization" + Deformation = "Deformation" + + +class CalcType(ValueEnum): + """ VASP calculation types """ + + AM05_NSCF_Line = "AM05 NSCF Line" + AM05_NSCF_Uniform = "AM05 NSCF Uniform" + AM05_Dielectric = "AM05 Dielectric" + AM05_DFPT = "AM05 DFPT" + AM05_DFPT_Dielectric = "AM05 DFPT Dielectric" + AM05_NMR_Nuclear_Shielding = "AM05 NMR Nuclear Shielding" + AM05_NMR_Electric_Field_Gradient = "AM05 NMR Electric Field Gradient" + AM05_Static = "AM05 Static" + AM05_Structure_Optimization = "AM05 Structure Optimization" + AM05_Deformation = "AM05 Deformation" + GGA_NSCF_Line = "GGA NSCF Line" + GGA_NSCF_Uniform = "GGA NSCF Uniform" + GGA_Dielectric = "GGA Dielectric" + GGA_DFPT = "GGA DFPT" + GGA_DFPT_Dielectric = "GGA DFPT Dielectric" + GGA_NMR_Nuclear_Shielding = "GGA NMR Nuclear Shielding" + GGA_NMR_Electric_Field_Gradient = "GGA NMR Electric Field Gradient" + GGA_Static = "GGA Static" + GGA_Structure_Optimization = "GGA Structure Optimization" + GGA_Deformation = "GGA Deformation" + PBE_NSCF_Line = "PBE NSCF Line" + PBE_NSCF_Uniform = "PBE NSCF Uniform" + PBE_Dielectric = "PBE Dielectric" + PBE_DFPT = "PBE DFPT" + PBE_DFPT_Dielectric = "PBE DFPT Dielectric" + PBE_NMR_Nuclear_Shielding = "PBE NMR Nuclear Shielding" + PBE_NMR_Electric_Field_Gradient = "PBE NMR Electric Field Gradient" + PBE_Static = "PBE Static" + PBE_Structure_Optimization = "PBE Structure Optimization" + PBE_Deformation = "PBE Deformation" + PBESol_NSCF_Line = "PBESol NSCF Line" + PBESol_NSCF_Uniform = "PBESol NSCF Uniform" + PBESol_Dielectric = "PBESol Dielectric" + PBESol_DFPT = "PBESol DFPT" + PBESol_DFPT_Dielectric = "PBESol DFPT Dielectric" + PBESol_NMR_Nuclear_Shielding = "PBESol NMR Nuclear Shielding" + PBESol_NMR_Electric_Field_Gradient = "PBESol NMR Electric Field Gradient" + PBESol_Static = "PBESol Static" + PBESol_Structure_Optimization = "PBESol Structure Optimization" + PBESol_Deformation = "PBESol Deformation" + RevPBE_PADE_NSCF_Line = "RevPBE+PADE NSCF Line" + RevPBE_PADE_NSCF_Uniform = "RevPBE+PADE NSCF Uniform" + RevPBE_PADE_Dielectric = "RevPBE+PADE Dielectric" + RevPBE_PADE_DFPT = "RevPBE+PADE DFPT" + RevPBE_PADE_DFPT_Dielectric = "RevPBE+PADE DFPT Dielectric" + RevPBE_PADE_NMR_Nuclear_Shielding = "RevPBE+PADE NMR Nuclear Shielding" + RevPBE_PADE_NMR_Electric_Field_Gradient = "RevPBE+PADE NMR Electric Field Gradient" + RevPBE_PADE_Static = "RevPBE+PADE Static" + RevPBE_PADE_Structure_Optimization = "RevPBE+PADE Structure Optimization" + RevPBE_PADE_Deformation = "RevPBE+PADE Deformation" + optB86b_NSCF_Line = "optB86b NSCF Line" + optB86b_NSCF_Uniform = "optB86b NSCF Uniform" + optB86b_Dielectric = "optB86b Dielectric" + optB86b_DFPT = "optB86b DFPT" + optB86b_DFPT_Dielectric = "optB86b DFPT Dielectric" + optB86b_NMR_Nuclear_Shielding = "optB86b NMR Nuclear Shielding" + optB86b_NMR_Electric_Field_Gradient = "optB86b NMR Electric Field Gradient" + optB86b_Static = "optB86b Static" + optB86b_Structure_Optimization = "optB86b Structure Optimization" + optB86b_Deformation = "optB86b Deformation" + optB88_NSCF_Line = "optB88 NSCF Line" + optB88_NSCF_Uniform = "optB88 NSCF Uniform" + optB88_Dielectric = "optB88 Dielectric" + optB88_DFPT = "optB88 DFPT" + optB88_DFPT_Dielectric = "optB88 DFPT Dielectric" + optB88_NMR_Nuclear_Shielding = "optB88 NMR Nuclear Shielding" + optB88_NMR_Electric_Field_Gradient = "optB88 NMR Electric Field Gradient" + optB88_Static = "optB88 Static" + optB88_Structure_Optimization = "optB88 Structure Optimization" + optB88_Deformation = "optB88 Deformation" + optPBE_NSCF_Line = "optPBE NSCF Line" + optPBE_NSCF_Uniform = "optPBE NSCF Uniform" + optPBE_Dielectric = "optPBE Dielectric" + optPBE_DFPT = "optPBE DFPT" + optPBE_DFPT_Dielectric = "optPBE DFPT Dielectric" + optPBE_NMR_Nuclear_Shielding = "optPBE NMR Nuclear Shielding" + optPBE_NMR_Electric_Field_Gradient = "optPBE NMR Electric Field Gradient" + optPBE_Static = "optPBE Static" + optPBE_Structure_Optimization = "optPBE Structure Optimization" + optPBE_Deformation = "optPBE Deformation" + revPBE_NSCF_Line = "revPBE NSCF Line" + revPBE_NSCF_Uniform = "revPBE NSCF Uniform" + revPBE_Dielectric = "revPBE Dielectric" + revPBE_DFPT = "revPBE DFPT" + revPBE_DFPT_Dielectric = "revPBE DFPT Dielectric" + revPBE_NMR_Nuclear_Shielding = "revPBE NMR Nuclear Shielding" + revPBE_NMR_Electric_Field_Gradient = "revPBE NMR Electric Field Gradient" + revPBE_Static = "revPBE Static" + revPBE_Structure_Optimization = "revPBE Structure Optimization" + revPBE_Deformation = "revPBE Deformation" + B3LYP_NSCF_Line = "B3LYP NSCF Line" + B3LYP_NSCF_Uniform = "B3LYP NSCF Uniform" + B3LYP_Dielectric = "B3LYP Dielectric" + B3LYP_DFPT = "B3LYP DFPT" + B3LYP_DFPT_Dielectric = "B3LYP DFPT Dielectric" + B3LYP_NMR_Nuclear_Shielding = "B3LYP NMR Nuclear Shielding" + B3LYP_NMR_Electric_Field_Gradient = "B3LYP NMR Electric Field Gradient" + B3LYP_Static = "B3LYP Static" + B3LYP_Structure_Optimization = "B3LYP Structure Optimization" + B3LYP_Deformation = "B3LYP Deformation" + HF_NSCF_Line = "HF NSCF Line" + HF_NSCF_Uniform = "HF NSCF Uniform" + HF_Dielectric = "HF Dielectric" + HF_DFPT = "HF DFPT" + HF_DFPT_Dielectric = "HF DFPT Dielectric" + HF_NMR_Nuclear_Shielding = "HF NMR Nuclear Shielding" + HF_NMR_Electric_Field_Gradient = "HF NMR Electric Field Gradient" + HF_Static = "HF Static" + HF_Structure_Optimization = "HF Structure Optimization" + HF_Deformation = "HF Deformation" + HSE03_NSCF_Line = "HSE03 NSCF Line" + HSE03_NSCF_Uniform = "HSE03 NSCF Uniform" + HSE03_Dielectric = "HSE03 Dielectric" + HSE03_DFPT = "HSE03 DFPT" + HSE03_DFPT_Dielectric = "HSE03 DFPT Dielectric" + HSE03_NMR_Nuclear_Shielding = "HSE03 NMR Nuclear Shielding" + HSE03_NMR_Electric_Field_Gradient = "HSE03 NMR Electric Field Gradient" + HSE03_Static = "HSE03 Static" + HSE03_Structure_Optimization = "HSE03 Structure Optimization" + HSE03_Deformation = "HSE03 Deformation" + HSE06_NSCF_Line = "HSE06 NSCF Line" + HSE06_NSCF_Uniform = "HSE06 NSCF Uniform" + HSE06_Dielectric = "HSE06 Dielectric" + HSE06_DFPT = "HSE06 DFPT" + HSE06_DFPT_Dielectric = "HSE06 DFPT Dielectric" + HSE06_NMR_Nuclear_Shielding = "HSE06 NMR Nuclear Shielding" + HSE06_NMR_Electric_Field_Gradient = "HSE06 NMR Electric Field Gradient" + HSE06_Static = "HSE06 Static" + HSE06_Structure_Optimization = "HSE06 Structure Optimization" + HSE06_Deformation = "HSE06 Deformation" + PB0_NSCF_Line = "PB0 NSCF Line" + PB0_NSCF_Uniform = "PB0 NSCF Uniform" + PB0_Dielectric = "PB0 Dielectric" + PB0_DFPT = "PB0 DFPT" + PB0_DFPT_Dielectric = "PB0 DFPT Dielectric" + PB0_NMR_Nuclear_Shielding = "PB0 NMR Nuclear Shielding" + PB0_NMR_Electric_Field_Gradient = "PB0 NMR Electric Field Gradient" + PB0_Static = "PB0 Static" + PB0_Structure_Optimization = "PB0 Structure Optimization" + PB0_Deformation = "PB0 Deformation" + M06L_NSCF_Line = "M06L NSCF Line" + M06L_NSCF_Uniform = "M06L NSCF Uniform" + M06L_Dielectric = "M06L Dielectric" + M06L_DFPT = "M06L DFPT" + M06L_DFPT_Dielectric = "M06L DFPT Dielectric" + M06L_NMR_Nuclear_Shielding = "M06L NMR Nuclear Shielding" + M06L_NMR_Electric_Field_Gradient = "M06L NMR Electric Field Gradient" + M06L_Static = "M06L Static" + M06L_Structure_Optimization = "M06L Structure Optimization" + M06L_Deformation = "M06L Deformation" + MBJL_NSCF_Line = "MBJL NSCF Line" + MBJL_NSCF_Uniform = "MBJL NSCF Uniform" + MBJL_Dielectric = "MBJL Dielectric" + MBJL_DFPT = "MBJL DFPT" + MBJL_DFPT_Dielectric = "MBJL DFPT Dielectric" + MBJL_NMR_Nuclear_Shielding = "MBJL NMR Nuclear Shielding" + MBJL_NMR_Electric_Field_Gradient = "MBJL NMR Electric Field Gradient" + MBJL_Static = "MBJL Static" + MBJL_Structure_Optimization = "MBJL Structure Optimization" + MBJL_Deformation = "MBJL Deformation" + MS0_NSCF_Line = "MS0 NSCF Line" + MS0_NSCF_Uniform = "MS0 NSCF Uniform" + MS0_Dielectric = "MS0 Dielectric" + MS0_DFPT = "MS0 DFPT" + MS0_DFPT_Dielectric = "MS0 DFPT Dielectric" + MS0_NMR_Nuclear_Shielding = "MS0 NMR Nuclear Shielding" + MS0_NMR_Electric_Field_Gradient = "MS0 NMR Electric Field Gradient" + MS0_Static = "MS0 Static" + MS0_Structure_Optimization = "MS0 Structure Optimization" + MS0_Deformation = "MS0 Deformation" + MS1_NSCF_Line = "MS1 NSCF Line" + MS1_NSCF_Uniform = "MS1 NSCF Uniform" + MS1_Dielectric = "MS1 Dielectric" + MS1_DFPT = "MS1 DFPT" + MS1_DFPT_Dielectric = "MS1 DFPT Dielectric" + MS1_NMR_Nuclear_Shielding = "MS1 NMR Nuclear Shielding" + MS1_NMR_Electric_Field_Gradient = "MS1 NMR Electric Field Gradient" + MS1_Static = "MS1 Static" + MS1_Structure_Optimization = "MS1 Structure Optimization" + MS1_Deformation = "MS1 Deformation" + MS2_NSCF_Line = "MS2 NSCF Line" + MS2_NSCF_Uniform = "MS2 NSCF Uniform" + MS2_Dielectric = "MS2 Dielectric" + MS2_DFPT = "MS2 DFPT" + MS2_DFPT_Dielectric = "MS2 DFPT Dielectric" + MS2_NMR_Nuclear_Shielding = "MS2 NMR Nuclear Shielding" + MS2_NMR_Electric_Field_Gradient = "MS2 NMR Electric Field Gradient" + MS2_Static = "MS2 Static" + MS2_Structure_Optimization = "MS2 Structure Optimization" + MS2_Deformation = "MS2 Deformation" + RTPSS_NSCF_Line = "RTPSS NSCF Line" + RTPSS_NSCF_Uniform = "RTPSS NSCF Uniform" + RTPSS_Dielectric = "RTPSS Dielectric" + RTPSS_DFPT = "RTPSS DFPT" + RTPSS_DFPT_Dielectric = "RTPSS DFPT Dielectric" + RTPSS_NMR_Nuclear_Shielding = "RTPSS NMR Nuclear Shielding" + RTPSS_NMR_Electric_Field_Gradient = "RTPSS NMR Electric Field Gradient" + RTPSS_Static = "RTPSS Static" + RTPSS_Structure_Optimization = "RTPSS Structure Optimization" + RTPSS_Deformation = "RTPSS Deformation" + SCAN_NSCF_Line = "SCAN NSCF Line" + SCAN_NSCF_Uniform = "SCAN NSCF Uniform" + SCAN_Dielectric = "SCAN Dielectric" + SCAN_DFPT = "SCAN DFPT" + SCAN_DFPT_Dielectric = "SCAN DFPT Dielectric" + SCAN_NMR_Nuclear_Shielding = "SCAN NMR Nuclear Shielding" + SCAN_NMR_Electric_Field_Gradient = "SCAN NMR Electric Field Gradient" + SCAN_Static = "SCAN Static" + SCAN_Structure_Optimization = "SCAN Structure Optimization" + SCAN_Deformation = "SCAN Deformation" + TPSS_NSCF_Line = "TPSS NSCF Line" + TPSS_NSCF_Uniform = "TPSS NSCF Uniform" + TPSS_Dielectric = "TPSS Dielectric" + TPSS_DFPT = "TPSS DFPT" + TPSS_DFPT_Dielectric = "TPSS DFPT Dielectric" + TPSS_NMR_Nuclear_Shielding = "TPSS NMR Nuclear Shielding" + TPSS_NMR_Electric_Field_Gradient = "TPSS NMR Electric Field Gradient" + TPSS_Static = "TPSS Static" + TPSS_Structure_Optimization = "TPSS Structure Optimization" + TPSS_Deformation = "TPSS Deformation" + SCAN_rVV10_NSCF_Line = "SCAN-rVV10 NSCF Line" + SCAN_rVV10_NSCF_Uniform = "SCAN-rVV10 NSCF Uniform" + SCAN_rVV10_Dielectric = "SCAN-rVV10 Dielectric" + SCAN_rVV10_DFPT = "SCAN-rVV10 DFPT" + SCAN_rVV10_DFPT_Dielectric = "SCAN-rVV10 DFPT Dielectric" + SCAN_rVV10_NMR_Nuclear_Shielding = "SCAN-rVV10 NMR Nuclear Shielding" + SCAN_rVV10_NMR_Electric_Field_Gradient = "SCAN-rVV10 NMR Electric Field Gradient" + SCAN_rVV10_Static = "SCAN-rVV10 Static" + SCAN_rVV10_Structure_Optimization = "SCAN-rVV10 Structure Optimization" + SCAN_rVV10_Deformation = "SCAN-rVV10 Deformation" + optB86b_vdW_NSCF_Line = "optB86b-vdW NSCF Line" + optB86b_vdW_NSCF_Uniform = "optB86b-vdW NSCF Uniform" + optB86b_vdW_Dielectric = "optB86b-vdW Dielectric" + optB86b_vdW_DFPT = "optB86b-vdW DFPT" + optB86b_vdW_DFPT_Dielectric = "optB86b-vdW DFPT Dielectric" + optB86b_vdW_NMR_Nuclear_Shielding = "optB86b-vdW NMR Nuclear Shielding" + optB86b_vdW_NMR_Electric_Field_Gradient = "optB86b-vdW NMR Electric Field Gradient" + optB86b_vdW_Static = "optB86b-vdW Static" + optB86b_vdW_Structure_Optimization = "optB86b-vdW Structure Optimization" + optB86b_vdW_Deformation = "optB86b-vdW Deformation" + optB88_vdW_NSCF_Line = "optB88-vdW NSCF Line" + optB88_vdW_NSCF_Uniform = "optB88-vdW NSCF Uniform" + optB88_vdW_Dielectric = "optB88-vdW Dielectric" + optB88_vdW_DFPT = "optB88-vdW DFPT" + optB88_vdW_DFPT_Dielectric = "optB88-vdW DFPT Dielectric" + optB88_vdW_NMR_Nuclear_Shielding = "optB88-vdW NMR Nuclear Shielding" + optB88_vdW_NMR_Electric_Field_Gradient = "optB88-vdW NMR Electric Field Gradient" + optB88_vdW_Static = "optB88-vdW Static" + optB88_vdW_Structure_Optimization = "optB88-vdW Structure Optimization" + optB88_vdW_Deformation = "optB88-vdW Deformation" + optPBE_vdW_NSCF_Line = "optPBE-vdW NSCF Line" + optPBE_vdW_NSCF_Uniform = "optPBE-vdW NSCF Uniform" + optPBE_vdW_Dielectric = "optPBE-vdW Dielectric" + optPBE_vdW_DFPT = "optPBE-vdW DFPT" + optPBE_vdW_DFPT_Dielectric = "optPBE-vdW DFPT Dielectric" + optPBE_vdW_NMR_Nuclear_Shielding = "optPBE-vdW NMR Nuclear Shielding" + optPBE_vdW_NMR_Electric_Field_Gradient = "optPBE-vdW NMR Electric Field Gradient" + optPBE_vdW_Static = "optPBE-vdW Static" + optPBE_vdW_Structure_Optimization = "optPBE-vdW Structure Optimization" + optPBE_vdW_Deformation = "optPBE-vdW Deformation" + rev_vdW_DF2_NSCF_Line = "rev-vdW-DF2 NSCF Line" + rev_vdW_DF2_NSCF_Uniform = "rev-vdW-DF2 NSCF Uniform" + rev_vdW_DF2_Dielectric = "rev-vdW-DF2 Dielectric" + rev_vdW_DF2_DFPT = "rev-vdW-DF2 DFPT" + rev_vdW_DF2_DFPT_Dielectric = "rev-vdW-DF2 DFPT Dielectric" + rev_vdW_DF2_NMR_Nuclear_Shielding = "rev-vdW-DF2 NMR Nuclear Shielding" + rev_vdW_DF2_NMR_Electric_Field_Gradient = "rev-vdW-DF2 NMR Electric Field Gradient" + rev_vdW_DF2_Static = "rev-vdW-DF2 Static" + rev_vdW_DF2_Structure_Optimization = "rev-vdW-DF2 Structure Optimization" + rev_vdW_DF2_Deformation = "rev-vdW-DF2 Deformation" + revPBE_vdW_NSCF_Line = "revPBE-vdW NSCF Line" + revPBE_vdW_NSCF_Uniform = "revPBE-vdW NSCF Uniform" + revPBE_vdW_Dielectric = "revPBE-vdW Dielectric" + revPBE_vdW_DFPT = "revPBE-vdW DFPT" + revPBE_vdW_DFPT_Dielectric = "revPBE-vdW DFPT Dielectric" + revPBE_vdW_NMR_Nuclear_Shielding = "revPBE-vdW NMR Nuclear Shielding" + revPBE_vdW_NMR_Electric_Field_Gradient = "revPBE-vdW NMR Electric Field Gradient" + revPBE_vdW_Static = "revPBE-vdW Static" + revPBE_vdW_Structure_Optimization = "revPBE-vdW Structure Optimization" + revPBE_vdW_Deformation = "revPBE-vdW Deformation" + vdW_DF2_NSCF_Line = "vdW-DF2 NSCF Line" + vdW_DF2_NSCF_Uniform = "vdW-DF2 NSCF Uniform" + vdW_DF2_Dielectric = "vdW-DF2 Dielectric" + vdW_DF2_DFPT = "vdW-DF2 DFPT" + vdW_DF2_DFPT_Dielectric = "vdW-DF2 DFPT Dielectric" + vdW_DF2_NMR_Nuclear_Shielding = "vdW-DF2 NMR Nuclear Shielding" + vdW_DF2_NMR_Electric_Field_Gradient = "vdW-DF2 NMR Electric Field Gradient" + vdW_DF2_Static = "vdW-DF2 Static" + vdW_DF2_Structure_Optimization = "vdW-DF2 Structure Optimization" + vdW_DF2_Deformation = "vdW-DF2 Deformation" + AM05_U_NSCF_Line = "AM05+U NSCF Line" + AM05_U_NSCF_Uniform = "AM05+U NSCF Uniform" + AM05_U_Dielectric = "AM05+U Dielectric" + AM05_U_DFPT = "AM05+U DFPT" + AM05_U_DFPT_Dielectric = "AM05+U DFPT Dielectric" + AM05_U_NMR_Nuclear_Shielding = "AM05+U NMR Nuclear Shielding" + AM05_U_NMR_Electric_Field_Gradient = "AM05+U NMR Electric Field Gradient" + AM05_U_Static = "AM05+U Static" + AM05_U_Structure_Optimization = "AM05+U Structure Optimization" + AM05_U_Deformation = "AM05+U Deformation" + GGA_U_NSCF_Line = "GGA+U NSCF Line" + GGA_U_NSCF_Uniform = "GGA+U NSCF Uniform" + GGA_U_Dielectric = "GGA+U Dielectric" + GGA_U_DFPT = "GGA+U DFPT" + GGA_U_DFPT_Dielectric = "GGA+U DFPT Dielectric" + GGA_U_NMR_Nuclear_Shielding = "GGA+U NMR Nuclear Shielding" + GGA_U_NMR_Electric_Field_Gradient = "GGA+U NMR Electric Field Gradient" + GGA_U_Static = "GGA+U Static" + GGA_U_Structure_Optimization = "GGA+U Structure Optimization" + GGA_U_Deformation = "GGA+U Deformation" + PBE_U_NSCF_Line = "PBE+U NSCF Line" + PBE_U_NSCF_Uniform = "PBE+U NSCF Uniform" + PBE_U_Dielectric = "PBE+U Dielectric" + PBE_U_DFPT = "PBE+U DFPT" + PBE_U_DFPT_Dielectric = "PBE+U DFPT Dielectric" + PBE_U_NMR_Nuclear_Shielding = "PBE+U NMR Nuclear Shielding" + PBE_U_NMR_Electric_Field_Gradient = "PBE+U NMR Electric Field Gradient" + PBE_U_Static = "PBE+U Static" + PBE_U_Structure_Optimization = "PBE+U Structure Optimization" + PBE_U_Deformation = "PBE+U Deformation" + PBESol_U_NSCF_Line = "PBESol+U NSCF Line" + PBESol_U_NSCF_Uniform = "PBESol+U NSCF Uniform" + PBESol_U_Dielectric = "PBESol+U Dielectric" + PBESol_U_DFPT = "PBESol+U DFPT" + PBESol_U_DFPT_Dielectric = "PBESol+U DFPT Dielectric" + PBESol_U_NMR_Nuclear_Shielding = "PBESol+U NMR Nuclear Shielding" + PBESol_U_NMR_Electric_Field_Gradient = "PBESol+U NMR Electric Field Gradient" + PBESol_U_Static = "PBESol+U Static" + PBESol_U_Structure_Optimization = "PBESol+U Structure Optimization" + PBESol_U_Deformation = "PBESol+U Deformation" + RevPBE_PADE_U_NSCF_Line = "RevPBE+PADE+U NSCF Line" + RevPBE_PADE_U_NSCF_Uniform = "RevPBE+PADE+U NSCF Uniform" + RevPBE_PADE_U_Dielectric = "RevPBE+PADE+U Dielectric" + RevPBE_PADE_U_DFPT = "RevPBE+PADE+U DFPT" + RevPBE_PADE_U_DFPT_Dielectric = "RevPBE+PADE+U DFPT Dielectric" + RevPBE_PADE_U_NMR_Nuclear_Shielding = "RevPBE+PADE+U NMR Nuclear Shielding" + RevPBE_PADE_U_NMR_Electric_Field_Gradient = ( + "RevPBE+PADE+U NMR Electric Field Gradient" + ) + RevPBE_PADE_U_Static = "RevPBE+PADE+U Static" + RevPBE_PADE_U_Structure_Optimization = "RevPBE+PADE+U Structure Optimization" + RevPBE_PADE_U_Deformation = "RevPBE+PADE+U Deformation" + optB86b_U_NSCF_Line = "optB86b+U NSCF Line" + optB86b_U_NSCF_Uniform = "optB86b+U NSCF Uniform" + optB86b_U_Dielectric = "optB86b+U Dielectric" + optB86b_U_DFPT = "optB86b+U DFPT" + optB86b_U_DFPT_Dielectric = "optB86b+U DFPT Dielectric" + optB86b_U_NMR_Nuclear_Shielding = "optB86b+U NMR Nuclear Shielding" + optB86b_U_NMR_Electric_Field_Gradient = "optB86b+U NMR Electric Field Gradient" + optB86b_U_Static = "optB86b+U Static" + optB86b_U_Structure_Optimization = "optB86b+U Structure Optimization" + optB86b_U_Deformation = "optB86b+U Deformation" + optB88_U_NSCF_Line = "optB88+U NSCF Line" + optB88_U_NSCF_Uniform = "optB88+U NSCF Uniform" + optB88_U_Dielectric = "optB88+U Dielectric" + optB88_U_DFPT = "optB88+U DFPT" + optB88_U_DFPT_Dielectric = "optB88+U DFPT Dielectric" + optB88_U_NMR_Nuclear_Shielding = "optB88+U NMR Nuclear Shielding" + optB88_U_NMR_Electric_Field_Gradient = "optB88+U NMR Electric Field Gradient" + optB88_U_Static = "optB88+U Static" + optB88_U_Structure_Optimization = "optB88+U Structure Optimization" + optB88_U_Deformation = "optB88+U Deformation" + optPBE_U_NSCF_Line = "optPBE+U NSCF Line" + optPBE_U_NSCF_Uniform = "optPBE+U NSCF Uniform" + optPBE_U_Dielectric = "optPBE+U Dielectric" + optPBE_U_DFPT = "optPBE+U DFPT" + optPBE_U_DFPT_Dielectric = "optPBE+U DFPT Dielectric" + optPBE_U_NMR_Nuclear_Shielding = "optPBE+U NMR Nuclear Shielding" + optPBE_U_NMR_Electric_Field_Gradient = "optPBE+U NMR Electric Field Gradient" + optPBE_U_Static = "optPBE+U Static" + optPBE_U_Structure_Optimization = "optPBE+U Structure Optimization" + optPBE_U_Deformation = "optPBE+U Deformation" + revPBE_U_NSCF_Line = "revPBE+U NSCF Line" + revPBE_U_NSCF_Uniform = "revPBE+U NSCF Uniform" + revPBE_U_Dielectric = "revPBE+U Dielectric" + revPBE_U_DFPT = "revPBE+U DFPT" + revPBE_U_DFPT_Dielectric = "revPBE+U DFPT Dielectric" + revPBE_U_NMR_Nuclear_Shielding = "revPBE+U NMR Nuclear Shielding" + revPBE_U_NMR_Electric_Field_Gradient = "revPBE+U NMR Electric Field Gradient" + revPBE_U_Static = "revPBE+U Static" + revPBE_U_Structure_Optimization = "revPBE+U Structure Optimization" + revPBE_U_Deformation = "revPBE+U Deformation" + B3LYP_U_NSCF_Line = "B3LYP+U NSCF Line" + B3LYP_U_NSCF_Uniform = "B3LYP+U NSCF Uniform" + B3LYP_U_Dielectric = "B3LYP+U Dielectric" + B3LYP_U_DFPT = "B3LYP+U DFPT" + B3LYP_U_DFPT_Dielectric = "B3LYP+U DFPT Dielectric" + B3LYP_U_NMR_Nuclear_Shielding = "B3LYP+U NMR Nuclear Shielding" + B3LYP_U_NMR_Electric_Field_Gradient = "B3LYP+U NMR Electric Field Gradient" + B3LYP_U_Static = "B3LYP+U Static" + B3LYP_U_Structure_Optimization = "B3LYP+U Structure Optimization" + B3LYP_U_Deformation = "B3LYP+U Deformation" + HF_U_NSCF_Line = "HF+U NSCF Line" + HF_U_NSCF_Uniform = "HF+U NSCF Uniform" + HF_U_Dielectric = "HF+U Dielectric" + HF_U_DFPT = "HF+U DFPT" + HF_U_DFPT_Dielectric = "HF+U DFPT Dielectric" + HF_U_NMR_Nuclear_Shielding = "HF+U NMR Nuclear Shielding" + HF_U_NMR_Electric_Field_Gradient = "HF+U NMR Electric Field Gradient" + HF_U_Static = "HF+U Static" + HF_U_Structure_Optimization = "HF+U Structure Optimization" + HF_U_Deformation = "HF+U Deformation" + HSE03_U_NSCF_Line = "HSE03+U NSCF Line" + HSE03_U_NSCF_Uniform = "HSE03+U NSCF Uniform" + HSE03_U_Dielectric = "HSE03+U Dielectric" + HSE03_U_DFPT = "HSE03+U DFPT" + HSE03_U_DFPT_Dielectric = "HSE03+U DFPT Dielectric" + HSE03_U_NMR_Nuclear_Shielding = "HSE03+U NMR Nuclear Shielding" + HSE03_U_NMR_Electric_Field_Gradient = "HSE03+U NMR Electric Field Gradient" + HSE03_U_Static = "HSE03+U Static" + HSE03_U_Structure_Optimization = "HSE03+U Structure Optimization" + HSE03_U_Deformation = "HSE03+U Deformation" + HSE06_U_NSCF_Line = "HSE06+U NSCF Line" + HSE06_U_NSCF_Uniform = "HSE06+U NSCF Uniform" + HSE06_U_Dielectric = "HSE06+U Dielectric" + HSE06_U_DFPT = "HSE06+U DFPT" + HSE06_U_DFPT_Dielectric = "HSE06+U DFPT Dielectric" + HSE06_U_NMR_Nuclear_Shielding = "HSE06+U NMR Nuclear Shielding" + HSE06_U_NMR_Electric_Field_Gradient = "HSE06+U NMR Electric Field Gradient" + HSE06_U_Static = "HSE06+U Static" + HSE06_U_Structure_Optimization = "HSE06+U Structure Optimization" + HSE06_U_Deformation = "HSE06+U Deformation" + PB0_U_NSCF_Line = "PB0+U NSCF Line" + PB0_U_NSCF_Uniform = "PB0+U NSCF Uniform" + PB0_U_Dielectric = "PB0+U Dielectric" + PB0_U_DFPT = "PB0+U DFPT" + PB0_U_DFPT_Dielectric = "PB0+U DFPT Dielectric" + PB0_U_NMR_Nuclear_Shielding = "PB0+U NMR Nuclear Shielding" + PB0_U_NMR_Electric_Field_Gradient = "PB0+U NMR Electric Field Gradient" + PB0_U_Static = "PB0+U Static" + PB0_U_Structure_Optimization = "PB0+U Structure Optimization" + PB0_U_Deformation = "PB0+U Deformation" + M06L_U_NSCF_Line = "M06L+U NSCF Line" + M06L_U_NSCF_Uniform = "M06L+U NSCF Uniform" + M06L_U_Dielectric = "M06L+U Dielectric" + M06L_U_DFPT = "M06L+U DFPT" + M06L_U_DFPT_Dielectric = "M06L+U DFPT Dielectric" + M06L_U_NMR_Nuclear_Shielding = "M06L+U NMR Nuclear Shielding" + M06L_U_NMR_Electric_Field_Gradient = "M06L+U NMR Electric Field Gradient" + M06L_U_Static = "M06L+U Static" + M06L_U_Structure_Optimization = "M06L+U Structure Optimization" + M06L_U_Deformation = "M06L+U Deformation" + MBJL_U_NSCF_Line = "MBJL+U NSCF Line" + MBJL_U_NSCF_Uniform = "MBJL+U NSCF Uniform" + MBJL_U_Dielectric = "MBJL+U Dielectric" + MBJL_U_DFPT = "MBJL+U DFPT" + MBJL_U_DFPT_Dielectric = "MBJL+U DFPT Dielectric" + MBJL_U_NMR_Nuclear_Shielding = "MBJL+U NMR Nuclear Shielding" + MBJL_U_NMR_Electric_Field_Gradient = "MBJL+U NMR Electric Field Gradient" + MBJL_U_Static = "MBJL+U Static" + MBJL_U_Structure_Optimization = "MBJL+U Structure Optimization" + MBJL_U_Deformation = "MBJL+U Deformation" + MS0_U_NSCF_Line = "MS0+U NSCF Line" + MS0_U_NSCF_Uniform = "MS0+U NSCF Uniform" + MS0_U_Dielectric = "MS0+U Dielectric" + MS0_U_DFPT = "MS0+U DFPT" + MS0_U_DFPT_Dielectric = "MS0+U DFPT Dielectric" + MS0_U_NMR_Nuclear_Shielding = "MS0+U NMR Nuclear Shielding" + MS0_U_NMR_Electric_Field_Gradient = "MS0+U NMR Electric Field Gradient" + MS0_U_Static = "MS0+U Static" + MS0_U_Structure_Optimization = "MS0+U Structure Optimization" + MS0_U_Deformation = "MS0+U Deformation" + MS1_U_NSCF_Line = "MS1+U NSCF Line" + MS1_U_NSCF_Uniform = "MS1+U NSCF Uniform" + MS1_U_Dielectric = "MS1+U Dielectric" + MS1_U_DFPT = "MS1+U DFPT" + MS1_U_DFPT_Dielectric = "MS1+U DFPT Dielectric" + MS1_U_NMR_Nuclear_Shielding = "MS1+U NMR Nuclear Shielding" + MS1_U_NMR_Electric_Field_Gradient = "MS1+U NMR Electric Field Gradient" + MS1_U_Static = "MS1+U Static" + MS1_U_Structure_Optimization = "MS1+U Structure Optimization" + MS1_U_Deformation = "MS1+U Deformation" + MS2_U_NSCF_Line = "MS2+U NSCF Line" + MS2_U_NSCF_Uniform = "MS2+U NSCF Uniform" + MS2_U_Dielectric = "MS2+U Dielectric" + MS2_U_DFPT = "MS2+U DFPT" + MS2_U_DFPT_Dielectric = "MS2+U DFPT Dielectric" + MS2_U_NMR_Nuclear_Shielding = "MS2+U NMR Nuclear Shielding" + MS2_U_NMR_Electric_Field_Gradient = "MS2+U NMR Electric Field Gradient" + MS2_U_Static = "MS2+U Static" + MS2_U_Structure_Optimization = "MS2+U Structure Optimization" + MS2_U_Deformation = "MS2+U Deformation" + RTPSS_U_NSCF_Line = "RTPSS+U NSCF Line" + RTPSS_U_NSCF_Uniform = "RTPSS+U NSCF Uniform" + RTPSS_U_Dielectric = "RTPSS+U Dielectric" + RTPSS_U_DFPT = "RTPSS+U DFPT" + RTPSS_U_DFPT_Dielectric = "RTPSS+U DFPT Dielectric" + RTPSS_U_NMR_Nuclear_Shielding = "RTPSS+U NMR Nuclear Shielding" + RTPSS_U_NMR_Electric_Field_Gradient = "RTPSS+U NMR Electric Field Gradient" + RTPSS_U_Static = "RTPSS+U Static" + RTPSS_U_Structure_Optimization = "RTPSS+U Structure Optimization" + RTPSS_U_Deformation = "RTPSS+U Deformation" + SCAN_U_NSCF_Line = "SCAN+U NSCF Line" + SCAN_U_NSCF_Uniform = "SCAN+U NSCF Uniform" + SCAN_U_Dielectric = "SCAN+U Dielectric" + SCAN_U_DFPT = "SCAN+U DFPT" + SCAN_U_DFPT_Dielectric = "SCAN+U DFPT Dielectric" + SCAN_U_NMR_Nuclear_Shielding = "SCAN+U NMR Nuclear Shielding" + SCAN_U_NMR_Electric_Field_Gradient = "SCAN+U NMR Electric Field Gradient" + SCAN_U_Static = "SCAN+U Static" + SCAN_U_Structure_Optimization = "SCAN+U Structure Optimization" + SCAN_U_Deformation = "SCAN+U Deformation" + TPSS_U_NSCF_Line = "TPSS+U NSCF Line" + TPSS_U_NSCF_Uniform = "TPSS+U NSCF Uniform" + TPSS_U_Dielectric = "TPSS+U Dielectric" + TPSS_U_DFPT = "TPSS+U DFPT" + TPSS_U_DFPT_Dielectric = "TPSS+U DFPT Dielectric" + TPSS_U_NMR_Nuclear_Shielding = "TPSS+U NMR Nuclear Shielding" + TPSS_U_NMR_Electric_Field_Gradient = "TPSS+U NMR Electric Field Gradient" + TPSS_U_Static = "TPSS+U Static" + TPSS_U_Structure_Optimization = "TPSS+U Structure Optimization" + TPSS_U_Deformation = "TPSS+U Deformation" + SCAN_rVV10_U_NSCF_Line = "SCAN-rVV10+U NSCF Line" + SCAN_rVV10_U_NSCF_Uniform = "SCAN-rVV10+U NSCF Uniform" + SCAN_rVV10_U_Dielectric = "SCAN-rVV10+U Dielectric" + SCAN_rVV10_U_DFPT = "SCAN-rVV10+U DFPT" + SCAN_rVV10_U_DFPT_Dielectric = "SCAN-rVV10+U DFPT Dielectric" + SCAN_rVV10_U_NMR_Nuclear_Shielding = "SCAN-rVV10+U NMR Nuclear Shielding" + SCAN_rVV10_U_NMR_Electric_Field_Gradient = ( + "SCAN-rVV10+U NMR Electric Field Gradient" + ) + SCAN_rVV10_U_Static = "SCAN-rVV10+U Static" + SCAN_rVV10_U_Structure_Optimization = "SCAN-rVV10+U Structure Optimization" + SCAN_rVV10_U_Deformation = "SCAN-rVV10+U Deformation" + optB86b_vdW_U_NSCF_Line = "optB86b-vdW+U NSCF Line" + optB86b_vdW_U_NSCF_Uniform = "optB86b-vdW+U NSCF Uniform" + optB86b_vdW_U_Dielectric = "optB86b-vdW+U Dielectric" + optB86b_vdW_U_DFPT = "optB86b-vdW+U DFPT" + optB86b_vdW_U_DFPT_Dielectric = "optB86b-vdW+U DFPT Dielectric" + optB86b_vdW_U_NMR_Nuclear_Shielding = "optB86b-vdW+U NMR Nuclear Shielding" + optB86b_vdW_U_NMR_Electric_Field_Gradient = ( + "optB86b-vdW+U NMR Electric Field Gradient" + ) + optB86b_vdW_U_Static = "optB86b-vdW+U Static" + optB86b_vdW_U_Structure_Optimization = "optB86b-vdW+U Structure Optimization" + optB86b_vdW_U_Deformation = "optB86b-vdW+U Deformation" + optB88_vdW_U_NSCF_Line = "optB88-vdW+U NSCF Line" + optB88_vdW_U_NSCF_Uniform = "optB88-vdW+U NSCF Uniform" + optB88_vdW_U_Dielectric = "optB88-vdW+U Dielectric" + optB88_vdW_U_DFPT = "optB88-vdW+U DFPT" + optB88_vdW_U_DFPT_Dielectric = "optB88-vdW+U DFPT Dielectric" + optB88_vdW_U_NMR_Nuclear_Shielding = "optB88-vdW+U NMR Nuclear Shielding" + optB88_vdW_U_NMR_Electric_Field_Gradient = ( + "optB88-vdW+U NMR Electric Field Gradient" + ) + optB88_vdW_U_Static = "optB88-vdW+U Static" + optB88_vdW_U_Structure_Optimization = "optB88-vdW+U Structure Optimization" + optB88_vdW_U_Deformation = "optB88-vdW+U Deformation" + optPBE_vdW_U_NSCF_Line = "optPBE-vdW+U NSCF Line" + optPBE_vdW_U_NSCF_Uniform = "optPBE-vdW+U NSCF Uniform" + optPBE_vdW_U_Dielectric = "optPBE-vdW+U Dielectric" + optPBE_vdW_U_DFPT = "optPBE-vdW+U DFPT" + optPBE_vdW_U_DFPT_Dielectric = "optPBE-vdW+U DFPT Dielectric" + optPBE_vdW_U_NMR_Nuclear_Shielding = "optPBE-vdW+U NMR Nuclear Shielding" + optPBE_vdW_U_NMR_Electric_Field_Gradient = ( + "optPBE-vdW+U NMR Electric Field Gradient" + ) + optPBE_vdW_U_Static = "optPBE-vdW+U Static" + optPBE_vdW_U_Structure_Optimization = "optPBE-vdW+U Structure Optimization" + optPBE_vdW_U_Deformation = "optPBE-vdW+U Deformation" + rev_vdW_DF2_U_NSCF_Line = "rev-vdW-DF2+U NSCF Line" + rev_vdW_DF2_U_NSCF_Uniform = "rev-vdW-DF2+U NSCF Uniform" + rev_vdW_DF2_U_Dielectric = "rev-vdW-DF2+U Dielectric" + rev_vdW_DF2_U_DFPT = "rev-vdW-DF2+U DFPT" + rev_vdW_DF2_U_DFPT_Dielectric = "rev-vdW-DF2+U DFPT Dielectric" + rev_vdW_DF2_U_NMR_Nuclear_Shielding = "rev-vdW-DF2+U NMR Nuclear Shielding" + rev_vdW_DF2_U_NMR_Electric_Field_Gradient = ( + "rev-vdW-DF2+U NMR Electric Field Gradient" + ) + rev_vdW_DF2_U_Static = "rev-vdW-DF2+U Static" + rev_vdW_DF2_U_Structure_Optimization = "rev-vdW-DF2+U Structure Optimization" + rev_vdW_DF2_U_Deformation = "rev-vdW-DF2+U Deformation" + revPBE_vdW_U_NSCF_Line = "revPBE-vdW+U NSCF Line" + revPBE_vdW_U_NSCF_Uniform = "revPBE-vdW+U NSCF Uniform" + revPBE_vdW_U_Dielectric = "revPBE-vdW+U Dielectric" + revPBE_vdW_U_DFPT = "revPBE-vdW+U DFPT" + revPBE_vdW_U_DFPT_Dielectric = "revPBE-vdW+U DFPT Dielectric" + revPBE_vdW_U_NMR_Nuclear_Shielding = "revPBE-vdW+U NMR Nuclear Shielding" + revPBE_vdW_U_NMR_Electric_Field_Gradient = ( + "revPBE-vdW+U NMR Electric Field Gradient" + ) + revPBE_vdW_U_Static = "revPBE-vdW+U Static" + revPBE_vdW_U_Structure_Optimization = "revPBE-vdW+U Structure Optimization" + revPBE_vdW_U_Deformation = "revPBE-vdW+U Deformation" + vdW_DF2_U_NSCF_Line = "vdW-DF2+U NSCF Line" + vdW_DF2_U_NSCF_Uniform = "vdW-DF2+U NSCF Uniform" + vdW_DF2_U_Dielectric = "vdW-DF2+U Dielectric" + vdW_DF2_U_DFPT = "vdW-DF2+U DFPT" + vdW_DF2_U_DFPT_Dielectric = "vdW-DF2+U DFPT Dielectric" + vdW_DF2_U_NMR_Nuclear_Shielding = "vdW-DF2+U NMR Nuclear Shielding" + vdW_DF2_U_NMR_Electric_Field_Gradient = "vdW-DF2+U NMR Electric Field Gradient" + vdW_DF2_U_Static = "vdW-DF2+U Static" + vdW_DF2_U_Structure_Optimization = "vdW-DF2+U Structure Optimization" + vdW_DF2_U_Deformation = "vdW-DF2+U Deformation" + LDA_NSCF_Line = "LDA NSCF Line" + LDA_NSCF_Uniform = "LDA NSCF Uniform" + LDA_Dielectric = "LDA Dielectric" + LDA_DFPT = "LDA DFPT" + LDA_DFPT_Dielectric = "LDA DFPT Dielectric" + LDA_NMR_Nuclear_Shielding = "LDA NMR Nuclear Shielding" + LDA_NMR_Electric_Field_Gradient = "LDA NMR Electric Field Gradient" + LDA_Static = "LDA Static" + LDA_Structure_Optimization = "LDA Structure Optimization" + LDA_Deformation = "LDA Deformation" + LDA_U_NSCF_Line = "LDA+U NSCF Line" + LDA_U_NSCF_Uniform = "LDA+U NSCF Uniform" + LDA_U_Dielectric = "LDA+U Dielectric" + LDA_U_DFPT = "LDA+U DFPT" + LDA_U_DFPT_Dielectric = "LDA+U DFPT Dielectric" + LDA_U_NMR_Nuclear_Shielding = "LDA+U NMR Nuclear Shielding" + LDA_U_NMR_Electric_Field_Gradient = "LDA+U NMR Electric Field Gradient" + LDA_U_Static = "LDA+U Static" + LDA_U_Structure_Optimization = "LDA+U Structure Optimization" + LDA_U_Deformation = "LDA+U Deformation"