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"""
A port of the LibXC internal flags to Python. Header defines must be physically copied.
"""
XC_UNPOLARIZED = 1
XC_POLARIZED = 2
XC_NON_RELATIVISTIC = 0
XC_RELATIVISTIC = 1
XC_EXCHANGE = 0
XC_CORRELATION = 1
XC_EXCHANGE_CORRELATION = 2
XC_KINETIC = 3
XC_FAMILY_UNKNOWN = -1
XC_FAMILY_LDA = 1
XC_FAMILY_GGA = 2
XC_FAMILY_MGGA = 4
XC_FAMILY_LCA = 8
XC_FAMILY_OEP = 16
XC_FAMILY_HYB_GGA = 32
XC_FAMILY_HYB_MGGA = 64
XC_FAMILY_HYB_LDA = 128
XC_FLAGS_HAVE_EXC = (1 << 0) # = 1
XC_FLAGS_HAVE_VXC = (1 << 1) # = 2
XC_FLAGS_HAVE_FXC = (1 << 2) # = 4
XC_FLAGS_HAVE_KXC = (1 << 3) # = 8
XC_FLAGS_HAVE_LXC = (1 << 4) # = 16
XC_FLAGS_HAVE_ALL = 31 # The most common case
XC_FLAGS_1D = (1 << 5) # = 32
XC_FLAGS_2D = (1 << 6) # = 64
XC_FLAGS_3D = (1 << 7) # = 128
XC_FLAGS_HYB_CAM = (1 << 8) # = 256
XC_FLAGS_HYB_CAMY = (1 << 9) # = 512
XC_FLAGS_VV10 = (1 << 10) # 1024
XC_FLAGS_HYB_LC = (1 << 11) # 2048
XC_FLAGS_HYB_LCY = (1 << 12) # 4096
XC_FLAGS_STABLE = (1 << 13) # 8192
XC_FLAGS_DEVELOPMENT = (1 << 14) # 16384
XC_FLAGS_NEEDS_LAPLACIAN = (1 << 15) # 32768
XC_TAU_EXPLICIT = 0
XC_TAU_EXPANSION = 1
XC_MAX_REFERENCES = 5
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