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156, 208, 212, 213, 215, 216, 227, 246, 255, 256, 257, 258, 259, 261, 262, 263, 264, 265, 266, 268, 286, 287, 291, 293, 294, 295, 298, 299, 300, 301, 304, 307, 308, 311, 312, 313, 314, 315, 316, 319, 320, 321, 324, 331, 335, 337, 338, 342], "densiti": [3, 6, 99, 103, 108, 122, 127, 128, 135, 171, 201, 206, 211, 212, 251, 261, 265, 271, 275, 280, 285, 286, 302, 327, 328, 329, 330, 335, 337, 338], "state": [3, 6, 48, 99, 103, 108, 122, 127, 128, 171, 206, 211, 212, 251, 261, 265, 271, 275, 280, 286, 302, 324, 327, 328, 329, 330, 335, 338], "function": [3, 35, 48, 54, 93, 113, 125, 165, 178, 179, 180, 181, 197, 201, 260, 261, 262, 263, 265, 266, 274, 280, 283, 285, 289, 324, 327, 328, 330, 332, 333, 335, 336, 338, 342], "theori": [3, 265, 285, 328], "point": [3, 15, 21, 23, 25, 48, 50, 51, 52, 53, 56, 79, 101, 103, 104, 109, 117, 152, 159, 231, 232, 233, 245, 261, 265, 266, 267, 319, 321, 327, 328, 332, 335, 336, 338, 342], "spectrum": 3, "shape": [3, 12], "n_do": 3, "each": [3, 35, 48, 50, 81, 90, 99, 103, 173, 183, 187, 229, 231, 232, 233, 265, 266, 324, 329, 330, 331, 332, 333, 336, 337, 338], "element": [3, 129, 130, 133, 137, 139, 142, 178, 181, 229, 265, 337], "orbit": [3, 5, 6, 7, 12, 14, 22, 34, 35, 125, 212, 213, 214, 215, 216, 255, 256, 257, 258, 261, 262, 263, 265, 266, 292, 293, 294, 295, 298, 299, 300, 301, 307, 308, 314, 315, 327, 328, 332, 333, 335, 336, 338, 342], "spin": [3, 6, 11, 14, 24, 28, 34, 35, 42, 47, 101, 119, 125, 128, 211, 212, 213, 214, 215, 216, 225, 226, 231, 232, 233, 255, 256, 257, 258, 259, 261, 262, 263, 264, 265, 266, 280, 284, 287, 289, 290, 291, 292, 293, 294, 296, 297, 298, 299, 300, 302, 304, 307, 310, 312, 313, 314, 317, 319, 320, 321, 323, 324, 327, 328, 331, 333, 336, 338, 342], "etc": [3, 329, 330, 336], "n_atom": [3, 12, 28], "n_princip": 3, "n_orbit": [3, 28], "n_spin": [3, 12, 28, 99, 103], "i_princip": 3, "work": [3, 35, 266, 304, 307, 320, 324, 325, 330, 335, 336], "like": [3, 34, 324, 329, 330], "princip": [3, 14, 23, 212, 213, 215, 216], "quantum": [3, 6, 14, 23, 135, 200, 201, 202, 203, 204, 212, 213, 215, 216, 285, 286, 290, 296, 297, 302, 323, 328, 329, 330, 338], "number": [3, 6, 9, 10, 11, 14, 19, 20, 21, 22, 23, 24, 35, 46, 51, 52, 53, 60, 68, 75, 76, 82, 83, 96, 132, 141, 212, 213, 215, 216, 255, 257, 259, 265, 266, 267, 324, 330, 332, 336, 338, 340], "n": [3, 6, 35, 48, 64, 92, 289, 338], "The": [3, 6, 9, 10, 11, 12, 14, 15, 19, 20, 21, 22, 23, 24, 26, 28, 32, 33, 34, 35, 41, 43, 46, 48, 51, 52, 53, 56, 57, 58, 60, 61, 62, 66, 67, 69, 70, 71, 74, 75, 76, 78, 79, 85, 87, 88, 90, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 104, 105, 106, 107, 109, 111, 113, 115, 116, 118, 119, 122, 128, 131, 135, 145, 146, 148, 152, 153, 155, 157, 158, 160, 161, 163, 164, 169, 171, 199, 200, 202, 203, 204, 205, 206, 208, 210, 211, 212, 213, 217, 218, 219, 221, 222, 225, 227, 231, 232, 233, 241, 249, 250, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 269, 270, 271, 272, 273, 274, 275, 277, 278, 279, 280, 281, 282, 286, 287, 289, 295, 298, 301, 304, 320, 321, 324, 325, 326, 329, 330, 331, 332, 333, 335, 336, 337, 338, 340, 342], "last": [3, 129, 133, 137, 142, 150, 151, 167, 174, 190, 195, 330], "index": [3, 6, 28, 41, 125, 258, 328, 329, 330, 335, 337, 338], "should": [3, 14, 58, 96, 117, 159, 179, 264, 265, 320, 324, 329, 330, 331, 335, 336, 337, 342], "0": [3, 5, 6, 25, 34, 35, 36, 48, 54, 88, 90, 117, 125, 159, 212, 247, 255, 256, 257, 258, 259, 265, 266, 268, 284, 286, 287, 289, 291, 292, 293, 294, 295, 296, 298, 299, 300, 301, 302, 304, 305, 307, 308, 309, 311, 312, 313, 314, 315, 316, 317, 319, 320, 321, 322, 324, 329, 330, 333, 335, 336, 337, 338, 340, 342], "2": [3, 5, 6, 35, 48, 54, 125, 265, 266, 286, 287, 289, 291, 293, 294, 299, 300, 308, 312, 313, 314, 315, 324, 335, 337, 338, 342], "": [3, 5, 6, 108, 125, 265, 266, 283, 321, 324, 329, 333, 335, 336, 337, 338], "p": [3, 5, 265, 266, 289, 291, 329, 333, 336, 337], "d": [3, 5, 265, 266, 291, 324, 329, 330, 332, 333, 336], "i_orbit": 3, "similar": [3, 265, 266, 283, 324, 333, 336], "angular": [3, 338], "l": [3, 5, 287, 329, 330, 338, 342], "same": [3, 6, 58, 64, 96, 261, 266, 271, 280, 284, 286, 287, 289, 295, 301, 324, 329, 330, 332, 333, 335, 336, 337, 338], "follow": [3, 48, 103, 117, 159, 201, 251, 265, 266, 280, 284, 286, 287, 289, 308, 319, 321, 324, 326, 329, 330, 331, 333, 336, 337, 338, 342], "order": [3, 5, 6, 64, 265, 266, 321, 324, 329, 330, 332, 336], "4": [3, 5, 6, 25, 35, 125, 265, 266, 291, 292, 294, 295, 298, 300, 301, 307, 314, 315, 324, 329, 332, 336, 338, 342], "5": [3, 5, 6, 48, 75, 76, 77, 78, 90, 118, 125, 160, 256, 265, 266, 284, 287, 289, 291, 292, 294, 295, 298, 300, 301, 304, 307, 308, 311, 312, 313, 314, 315, 319, 320, 321, 324, 329, 330, 332, 336, 338, 342], "6": [3, 6, 34, 125, 265, 266, 284, 291, 292, 294, 295, 298, 300, 301, 304, 307, 308, 312, 313, 314, 315, 319, 321, 324, 329, 330, 332, 335, 336, 338], "7": [3, 6, 125, 265, 266, 291, 292, 294, 295, 298, 300, 301, 307, 312, 313, 314, 315, 316, 319, 324, 329, 330, 332, 333, 336, 338], "8": [3, 6, 125, 265, 266, 287, 291, 292, 293, 294, 295, 298, 299, 300, 301, 307, 312, 313, 314, 315, 329, 330, 332, 333, 336, 338], "py": [3, 6, 111, 125, 265, 266, 291, 292, 293, 294, 295, 296, 298, 299, 300, 301, 302, 304, 305, 307, 308, 309, 311, 312, 313, 314, 315, 316, 317, 319, 320, 321, 322, 326, 336, 337, 338], "pz": [3, 6, 125, 265, 266, 336, 337, 338], "px": [3, 6, 125, 265, 266, 336, 337, 338], "dxy": [3, 6, 125, 265, 266, 336, 338], "dyz": [3, 6, 125, 265, 266, 336, 338], "dz2": [3, 6, 125, 265, 266, 336, 338], "dxz": [3, 6, 125, 265, 266, 336, 338], "dx2": [3, 338], "y2": [3, 6, 48, 125, 265, 266, 267, 319, 336], "i_spin": 3, "magnet": [3, 329, 330, 338], "m": [3, 5, 89, 284, 329, 330, 331, 338, 342], "up": [3, 117, 119, 128, 159, 265, 295, 301, 326, 330, 333, 336, 337, 342], "down": [3, 128, 265, 295, 301, 330, 333, 336, 337, 342], "increas": [3, 35, 48, 266, 336, 342], "factor": [3, 35, 48, 113, 122, 131, 155, 161, 255, 256, 257, 258, 259, 263, 265, 266, 336, 342], "interpol": [3, 33, 34, 48, 54, 102, 103, 113, 122, 131, 155, 161, 255, 256, 257, 258, 259, 262, 263, 265, 266, 330, 336], "densityofst": [4, 5, 6, 7, 8, 9, 10, 11, 103, 124, 125, 126, 169, 206, 207, 251], "convert": [5, 165, 338], "coupl": [5, 293, 299, 336], "uncoupl": 5, "assum": [5, 324], "ar": [5, 25, 26, 32, 34, 48, 56, 90, 103, 128, 135, 197, 214, 251, 262, 263, 265, 266, 280, 284, 295, 301, 324, 325, 326, 329, 330, 331, 332, 333, 335, 336, 337, 338], "coupled_orbit": 5, "j": [5, 321, 324, 329], "uncoupled_orbit": 5, "ret": [5, 6, 14, 178, 181], "atom": [6, 14, 19, 34, 35, 45, 47, 64, 65, 68, 81, 82, 103, 106, 125, 126, 132, 135, 141, 212, 213, 214, 215, 255, 256, 257, 258, 261, 262, 263, 265, 266, 280, 291, 293, 294, 295, 298, 299, 300, 301, 307, 308, 314, 315, 320, 327, 328, 333, 335, 336, 338, 342], "principal_q_numb": [6, 14, 212, 213, 215, 216], "sum_noncolinear": [6, 14], "bool": [6, 8, 12, 13, 14, 16, 25, 34, 56, 58, 79, 109, 118, 146, 160, 212, 213, 214, 215, 216, 232, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 268, 330, 331, 335, 336, 337], "true": [6, 14, 25, 55, 56, 109, 110, 118, 146, 147, 160, 186, 212, 213, 214, 215, 246, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 265, 266, 268, 284, 286, 287, 289, 292, 307, 308, 311, 312, 313, 314, 315, 316, 319, 321, 330, 331, 333, 335, 336, 340, 342], "tabl": [6, 265, 266, 336, 342], "lm": [6, 329, 330, 338], "tot": [6, 330, 338], "x2": [6, 48, 125, 265, 266, 267, 319, 336], "need": [6, 25, 113, 125, 186, 245, 265, 283, 294, 311, 312, 313, 314, 315, 316, 319, 321, 324, 330, 332, 333, 336, 337, 342], "sume": [6, 125], "over": [6, 14, 125, 266, 324, 325, 327, 328, 333, 336, 338], "count": [6, 265, 266, 329, 330, 335, 336, 337], "from": [6, 34, 35, 90, 93, 98, 103, 104, 107, 111, 113, 122, 125, 135, 261, 264, 265, 266, 319, 321, 324, 325, 326, 327, 328, 329, 331, 332, 333, 335, 337, 338, 340, 342], "zero": [6, 265, 266, 329, 330, 336, 338], "input": [6, 145, 201, 264, 265, 266, 269, 280, 283, 286, 287, 330, 331, 336, 340], "i": [6, 8, 12, 16, 26, 28, 34, 35, 46, 48, 79, 88, 90, 93, 95, 98, 99, 100, 101, 102, 103, 104, 105, 107, 108, 117, 119, 121, 135, 145, 159, 179, 186, 199, 200, 201, 202, 203, 204, 205, 206, 211, 225, 249, 250, 251, 252, 254, 261, 262, 263, 264, 265, 266, 270, 271, 272, 273, 275, 276, 277, 278, 279, 280, 281, 282, 283, 285, 286, 287, 289, 292, 294, 295, 301, 307, 308, 311, 312, 313, 314, 315, 316, 319, 321, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 335, 336, 337, 338, 340, 342], "sum": [6, 14, 125, 330, 333, 336], "string": [7, 95, 132, 141, 211, 212, 213, 214, 215, 216, 229, 234, 235, 236, 239, 255, 256, 257, 258, 259, 261, 262, 263, 264, 265, 311, 330, 331, 335], "current": [7, 26, 286, 328, 329, 330], "basi": [7, 17, 18, 25, 26, 293, 299, 329], "str": [7, 25, 28, 33, 34, 35, 36, 43, 46, 48, 49, 63, 64, 75, 86, 93, 95, 96, 97, 109, 111, 112, 113, 114, 118, 122, 125, 131, 135, 136, 144, 145, 146, 148, 153, 155, 156, 160, 161, 197, 208, 210, 211, 212, 213, 214, 215, 216, 217, 218, 220, 221, 223, 227, 229, 234, 235, 236, 238, 239, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 268, 269, 330, 331, 335, 336, 337, 340], "properti": [8, 9, 10, 11, 16, 17, 18, 19, 20, 21, 22, 23, 24, 50, 51, 52, 53, 54, 59, 60, 61, 62, 66, 67, 68, 69, 70, 71, 72, 73, 74, 80, 81, 82, 83, 85, 86, 89, 92, 94, 115, 116, 124, 126, 127, 128, 129, 130, 132, 133, 134, 137, 139, 141, 142, 143, 150, 151, 152, 157, 158, 163, 164, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 184, 185, 186, 187, 188, 189, 190, 192, 194, 195, 196, 198, 266, 324], "boolean": [8, 12, 16, 25, 58, 79, 109, 118, 146, 160, 208, 212, 213, 214, 215, 216, 232, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 266, 330, 331, 335, 336], "non": [8, 14, 16, 42, 265, 266, 287, 289, 290, 291, 292, 296, 297, 298, 302, 304, 308, 311, 312, 313, 314, 316, 320, 321, 323, 324, 329, 330, 336, 337, 338, 342], "colinear": [8, 14, 16, 42, 264, 284, 287, 289, 290, 291, 292, 296, 297, 298, 302, 304, 308, 311, 312, 313, 314, 316, 323, 329, 330, 331, 336, 337], "calc": [8, 186], "do": [9, 35, 108, 125, 126, 135, 170, 172, 206, 207, 212, 214, 215, 216, 217, 261, 265, 266, 286, 287, 289, 295, 297, 298, 301, 302, 304, 311, 312, 313, 314, 315, 316, 319, 321, 324, 329, 330, 332, 333, 336], "valu": [9, 10, 35, 48, 95, 97, 100, 102, 103, 104, 118, 160, 212, 213, 214, 231, 232, 233, 255, 256, 257, 258, 262, 263, 265, 266, 267, 308, 313, 330, 331, 333, 335, 336], "channel": [11, 24, 265, 329, 330, 338], "kpoint": [12, 13, 15, 17, 18, 25, 26, 27, 28, 29, 35, 36, 43, 46, 56, 57, 58, 63, 100, 102, 103, 110, 113, 114, 115, 116, 118, 131, 140, 147, 155, 156, 157, 158, 160, 189, 201, 243, 244, 254, 266, 268, 286, 287, 289, 319, 321, 330, 336, 337, 338, 342], "band": [12, 13, 15, 20, 26, 28, 29, 32, 35, 36, 40, 41, 46, 48, 56, 60, 100, 101, 103, 105, 108, 118, 119, 135, 136, 138, 160, 164, 206, 211, 225, 230, 234, 235, 243, 244, 249, 251, 252, 255, 256, 257, 258, 259, 260, 261, 262, 266, 268, 272, 273, 277, 278, 280, 284, 286, 296, 301, 304, 311, 312, 313, 314, 315, 316, 320, 321, 327, 328, 329, 333, 335, 336, 337, 338], "efermi": [12, 13, 113, 114, 155, 156, 284, 342], "projected_phas": [12, 13], "kpath": [12, 13, 25, 56, 57, 58, 59, 60, 61, 62, 63, 100, 103, 113, 114, 138, 155, 156, 225, 226, 261, 280, 286, 321], "weight": [12, 13, 26, 27, 100, 103, 189, 231, 232, 233, 286, 337, 338, 342], "label": [12, 13, 30, 31, 56, 210, 212, 213, 214, 215, 216, 218, 221, 229, 236, 239, 261, 265, 286, 287, 289, 321, 330, 333, 335, 338, 342], "shifted_to_efermi": [12, 13], "fals": [12, 13, 25, 34, 58, 216, 232, 253, 254, 255, 256, 257, 258, 261, 262, 263, 264, 265, 266, 287, 292, 307, 308, 311, 320, 330, 331, 332, 335, 336, 337, 342], "store": [12, 35, 99, 100, 102, 103, 105, 106, 197, 254, 266, 336, 337], "electron": [12, 100, 103, 108, 131, 163, 166, 167, 173, 187, 206, 225, 249, 251, 304, 307, 308, 319, 321, 324, 327, 328, 329, 330, 336, 338], "structur": [12, 26, 35, 56, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 100, 103, 105, 108, 113, 114, 118, 129, 130, 135, 137, 139, 155, 156, 160, 176, 178, 182, 185, 206, 207, 225, 230, 235, 243, 251, 252, 261, 268, 272, 273, 277, 278, 280, 284, 286, 296, 304, 307, 308, 319, 320, 321, 324, 327, 328, 329, 332, 333, 337, 338, 342], "informomr": 12, "arrai": [12, 28, 34, 35, 43, 46, 59, 88, 99, 101, 103, 104, 106, 113, 126, 170, 183, 265, 266, 268, 321, 329, 330, 336, 342], "Will": 12, "have": [12, 109, 186, 265, 266, 280, 286, 324, 325, 332, 333, 335, 336, 337, 338], "n_kpoint": [12, 28, 34], "n_band": [12, 28, 34], "fermi": [12, 28, 33, 34, 35, 36, 38, 39, 42, 43, 46, 100, 101, 102, 103, 108, 111, 113, 131, 150, 155, 208, 227, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 265, 266, 276, 280, 286, 307, 308, 311, 312, 313, 314, 315, 316, 319, 320, 324, 327, 328, 329, 330, 335, 337, 342], "norbit": 12, "full": [12, 265, 266, 291, 292, 293, 294, 295, 298, 299, 300, 301, 304, 307, 308, 311, 312, 313, 314, 315, 316, 319, 320, 321, 324, 331, 336], "incud": 12, "complex": 12, "part": [12, 168, 324, 336], "clacul": 12, "name": [12, 43, 46, 61, 96, 97, 109, 122, 131, 135, 218, 220, 221, 223, 234, 236, 238, 239, 254, 255, 256, 257, 260, 261, 262, 263, 266, 324, 329, 330, 336, 337, 342], "vector": [12, 43, 64, 66, 67, 69, 70, 71, 74, 90, 91, 97, 111, 113, 151, 236, 266, 289, 329, 330, 336], "matrix": [12, 25, 26, 48, 57, 58, 64, 79, 85, 87, 88, 98, 103, 106, 131, 152, 155, 335, 336, 342], "determin": [12, 14, 16, 25, 34, 56, 58, 79, 109, 146, 324, 335, 336], "shift": [12, 35, 54, 255, 256, 257, 258, 259, 336], "electronicbandstructur": [13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 103, 225, 226, 251, 338], "_summary_": [14, 267], "symmetri": [15, 56, 75, 76, 77, 78, 109, 118, 146, 152, 160, 254, 307, 308, 330, 331, 336], "oper": [15, 152, 324, 335], "cartesian": [17, 25, 35, 115, 140, 157, 336, 338], "fraction": [18, 64, 103, 106], "k": [21, 25, 101, 103, 105, 109, 117, 159, 236, 245, 279, 280, 284, 286, 292, 319, 327, 328, 331, 332, 335, 336, 338, 342], "numbersk": 23, "reduc": [25, 116, 158, 254, 337, 338], "show_brillouin_zon": 25, "color": [25, 28, 34, 35, 36, 90, 95, 96, 208, 211, 212, 213, 214, 215, 216, 227, 231, 232, 233, 238, 247, 255, 256, 257, 258, 261, 265, 266, 292, 295, 301, 307, 319, 321, 329, 330, 332, 333, 335, 342], "r": [25, 239, 265, 284, 330, 333, 336], "point_siz": [25, 319, 321], "render_points_as_spher": [25, 319, 321], "move": [25, 289, 336], "core": [25, 26, 57, 58, 87, 88, 98, 99, 100, 101, 102, 104, 105, 106, 107, 108, 113, 118, 124, 125, 126, 129, 130, 133, 134, 137, 139, 142, 143, 155, 160, 169, 170, 188, 189, 196, 206, 225, 313, 336], "updat": [25, 26, 27, 96, 97, 324], "new": [25, 26, 117, 159, 266, 324, 336, 337], "implement": [25, 245, 324, 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