hexrd.constants module

hexrd.constants.FZorderArray = array([0, 0, 2, 2, 2, 2, 2, 2, 4, 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 6, 6, 6, 6, 6, 6, 6, 0, 0, 0, 0, 0]): >> @AUTHOR: Saransh Singh, Lawrence Livermore National Lab, saransh1@llnl.gov >> @DATE: 10/28/2020 SS 1.0 original >> @DETAILS: constants for sphere sectors used for IPF coloring

hexrd.constants.SYM_GL = ['000 ', '100 ', '01cOOO0 ', '01cODO0 ', '02aDDOcOOO0 ', '01jOOO0 ', '01jOOD0 ', '02aDDOjOOO0 ', '02aDDOjOOD0 ', '11cOOO0 ', '11cODO0 ', '12aDDOcOOO0 ', '11cOOD0 ', '11cODD0 ', '12aDDOcOOD0 ', '02bOOOcOOO0 ', '02bOODcOOD0 ', '02bOOOcDDO0 ', '02bDODcODD0 ', '03aDDObOODcOOD0 ', '03aDDObOOOcOOO0 ', '04aODDaDODbOOOcOOO0 ', '03aDDDbOOOcOOO0 ', '03aDDDbDODcODD0 ', '02bOOOjOOO0 ', '02bOODjOOD0 ', '02bOOOjOOD0 ', '02bOOOjDOO0 ', '02bOODjDOO0 ', '02bOOOjODD0 ', '02bDODjDOD0 ', '02bOOOjDDO0 ', '02bOODjDDO0 ', '02bOOOjDDD0 ', '03aDDObOOOjOOO0 ', '03aDDObOODjOOD0 ', '03aDDObOOOjOOD0 ', '03aODDbOOOjOOO0 ', '03aODDbOOOjODO0 ', '03aODDbOOOjDOO0 ', '03aODDbOOOjDDO0 ', '04aODDaDODbOOOjOOO0 ', '04aODDaDODbOOOjBBB0 ', '03aDDDbOOOjOOO0 ', '03aDDDbOOOjDDO0 ', '03aDDDbOOOjDOO0 ', '12bOOOcOOO0 ', '03bOOOcOOOhDDD1BBB ', '12bOOOcOOD0 ', '03bOOOcOOOhDDO1BBO ', '12bDOOcOOO0 ', '12bDOOcDDD0 ', '12bDODcDOD0 ', '12bDOOcOOD0 ', '12bOOOcDDO0 ', '12bDDOcODD0 ', '12bOODcODD0 ', '12bOOOcDDD0 ', '03bOOOcDDOhDDO1BBO ', '12bDDDcOOD0 ', '12bDODcODD0 ', '12bDODcODO0 ', '13aDDObOODcOOD0 ', '13aDDObODDcODD0 ', '13aDDObOOOcOOO0 ', '13aDDObOOOcOOD0 ', '13aDDObODOcODO0 ', '04aDDObDDOcOOOhODD1OBB ', '14aODDaDODbOOOcOOO0 ', '05aODDaDODbOOOcOOOhBBB1ZZZ ', '13aDDDbOOOcOOO0 ', '13aDDDbOOOcDDO0 ', '13aDDDbDODcODD0 ', '13aDDDbODOcODO0 ', '02bOOOgOOO0 ', '02bOODgOOB0 ', '02bOOOgOOD0 ', '02bOODgOOF0 ', '03aDDDbOOOgOOO0 ', '03aDDDbDDDgODB0 ', '02bOOOmOOO0 ', '03aDDDbOOOmOOO0 ', '12bOOOgOOO0 ', '12bOOOgOOD0 ', '03bOOOgDDOhDDO1YBO ', '03bOOOgDDDhDDD1YYY ', '13aDDDbOOOgOOO0 ', '04aDDDbDDDgODBhODB1OYZ ', '03bOOOgOOOcOOO0 ', '03bOOOgDDOcDDO0 ', '03bOODgOOBcOOO0 ', '03bOODgDDBcDDB0 ', '03bOOOgOODcOOO0 ', '03bOOOgDDDcDDD0 ', '03bOODgOOFcOOO0 ', '03bOODgDDFcDDF0 ', '04aDDDbOOOgOOOcOOO0 ', '04aDDDbDDDgODBcDOF0 ', '03bOOOgOOOjOOO0 ', '03bOOOgOOOjDDO0 ', '03bOOOgOODjOOD0 ', '03bOOOgDDDjDDD0 ', '03bOOOgOOOjOOD0 ', '03bOOOgOOOjDDD0 ', '03bOOOgOODjOOO0 ', '03bOOOgOODjDDO0 ', '04aDDDbOOOgOOOjOOO0 ', '04aDDDbOOOgOOOjOOD0 ', '04aDDDbDDDgODBjOOO0 ', '04aDDDbDDDgODBjOOD0 ', '03bOOOmOOOcOOO0 ', '03bOOOmOOOcOOD0 ', '03bOOOmOOOcDDO0 ', '03bOOOmOOOcDDD0 ', '03bOOOmOOOjOOO0 ', '03bOOOmOOOjOOD0 ', '03bOOOmOOOjDDO0 ', '03bOOOmOOOjDDD0 ', '04aDDDbOOOmOOOjOOO0 ', '04aDDDbOOOmOOOjOOD0 ', '04aDDDbOOOmOOOcOOO0 ', '04aDDDbOOOmOOOcDOF0 ', '13bOOOgOOOcOOO0 ', '13bOOOgOOOcOOD0 ', '04bOOOgOOOcOOOhDDO1YYO ', '04bOOOgOOOcOOOhDDD1YYY ', '13bOOOgOOOcDDO0 ', '13bOOOgOOOcDDD0 ', '04bOOOgDDOcDDOhDDO1YBO ', '04bOOOgDDOcDDDhDDO1YBO ', '13bOOOgOODcOOO0 ', '13bOOOgOODcOOD0 ', '04bOOOgDDDcOODhDDD1YBY ', '04bOOOgDDDcOOOhDDD1YBY ', '13bOOOgOODcDDO0 ', '13bOOOgDDDcDDD0 ', '04bOOOgDDDcDDDhDDD1YBY ', '04bOOOgDDDcDDOhDDD1YBY ', '14aDDDbOOOgOOOcOOO0 ', '14aDDDbOOOgOOOcOOD0 ', '05aDDDbDDDgODBcDOFhODB1OBZ ', '05aDDDbDDDgODBcDOBhODB1OBZ ', '01nOOO0 ', '01nOOC0 ', '01nOOE0 ', '02aECCnOOO0 ', '11nOOO0 ', '12aECCnOOO0 ', '02nOOOfOOO0 ', '02nOOOeOOO0 ', '02nOOCfOOE0 ', '02nOOCeOOO0 ', '02nOOEfOOC0 ', '02nOOEeOOO0 ', '03aECCnOOOeOOO0 ', '02nOOOkOOO0 ', '02nOOOlOOO0 ', '02nOOOkOOD0 ', '02nOOOlOOD0 ', '03aECCnOOOkOOO0 ', '03aECCnOOOkOOD0 ', '12nOOOfOOO0 ', '12nOOOfOOD0 ', '12nOOOeOOO0 ', '12nOOOeOOD0 ', '13aECCnOOOeOOO0 ', '13aECCnOOOeOOD0 ', '02nOOObOOO0 ', '02nOOCbOOD0 ', '02nOOEbOOD0 ', '02nOOEbOOO0 ', '02nOOCbOOO0 ', '02nOOObOOD0 ', '02nOOOiOOO0 ', '12nOOObOOO0 ', '12nOOObOOD0 ', '03nOOObOOOeOOO0 ', '03nOOCbOODeOOC0 ', '03nOOEbOODeOOE0 ', '03nOOEbOOOeOOE0 ', '03nOOCbOOOeOOC0 ', '03nOOObOODeOOO0 ', '03nOOObOOOkOOO0 ', '03nOOObOOOkOOD0 ', '03nOOObOODkOOD0 ', '03nOOObOODkOOO0 ', '03nOOOiOOOkOOO0 ', '03nOOOiOODkOOD0 ', '03nOOOiOOOeOOO0 ', '03nOOOiOODeOOO0 ', '13nOOObOOOeOOO0 ', '13nOOObOOOeOOD0 ', '13nOOObOODeOOD0 ', '13nOOObOODeOOO0 ', '03bOOOcOOOdOOO0 ', '05aODDaDODbOOOcOOOdOOO0 ', '04aDDDbOOOcOOOdOOO0 ', '03bDODcODDdOOO0 ', '04aDDDbDODcODDdOOO0 ', '13bOOOcOOOdOOO0 ', '04bOOOcOOOdOOOhDDD1YYY ', '15aODDaDODbOOOcOOOdOOO0 ', '06aODDaDODbOOOcOOOdOOOhBBB1ZZZ ', '14aDDDbOOOcOOOdOOO0 ', '13bDODcODDdOOO0 ', '14aDDDbDODcODDdOOO0 ', '04bOOOcOOOdOOOeOOO0 ', '04bOOOcOOOdOOOeDDD0 ', '06aODDaDODbOOOcOOOdOOOeOOO0 ', '06aODDaDODbODDcDDOdOOOeFBF0 ', '05aDDDbOOOcOOOdOOOeOOO0 ', '04bDODcODDdOOOeBFF0 ', '04bDODcODDdOOOeFBB0 ', '05aDDDbDODcODDdOOOeFBB0 ', '04bOOOcOOOdOOOlOOO0 ', '06aODDaDODbOOOcOOOdOOOlOOO0 ', '05aDDDbOOOcOOOdOOOlOOO0 ', '04bOOOcOOOdOOOlDDD0 ', '06aODDaDODbOOOcOOOdOOOlDDD0 ', '05aDDDbDODcODDdOOOlBBB0 ', '14bOOOcOOOdOOOeOOO0 ', '05bOOOcOOOdOOOeOOOhDDD1YYY ', '14bOOOcOOOdOOOeDDD0 ', '05bOOOcOOOdOOOeDDDhDDD1YYY ', '16aODDaDODbOOOcOOOdOOOeOOO0 ', '16aODDaDODbOOOcOOOdOOOeDDD0 ', '07aODDaDODbODDcDDOdOOOeFBFhBBB1ZZZ ', '07aODDaDODbODDcDDOdOOOeFBFhFFF1XXX ', '15aDDDbOOOcOOOdOOOeOOO0 ', '15aDDDbDODcODDdOOOeFBB0 ', '01dOOO0 ', '11dOOO0 ', '02dOOOfOOO0 ', '02dOOOlOOO0 ', '02dOOOlDDD0 ', '12dOOOfOOO0 ', '12dOOOfDDD0 ']

this table contains the screw axis and glide planes which is used in calculating the systemtaic absences. organized as follows:

–> the key will be the space group number –> first list has the glide plane in the

primary, secondary and tertiary direction

–> second list has screw axis in primary,secondary and tertiary directions

obv. this table only has the non-symmorphic groups taken from international table of crystallography vol A

hexrd.constants.SYS_AB = {4: [['', '', ''], ['', '2_1', '']], 7: [['', 'c', ''], ['', '', '']], 9: [['', 'c', ''], ['', '', '']], 11: [['', '', ''], ['', '2_1', '']], 13: [['', 'c', ''], ['', '', '']], 14: [['', 'c', ''], ['', '2_1', '']], 15: [['', 'c', ''], ['', '', '']], 17: [['', '', ''], ['', '', '2_1']], 18: [['', '', ''], ['2_1', '2_1', '']], 19: [['', '', ''], ['2_1', '2_1', '2_1']], 20: [['', '', ''], ['', '', '2_1']], 24: [['', '', ''], ['2_1', '2_1', '2_1']], 26: [['', 'c', ''], ['', '', '2_1']], 27: [['c', 'c', ''], ['', '', '']], 28: [['', 'a', ''], ['', '', '']], 29: [['c', 'a', ''], ['', '', '2_1']], 30: [['n', 'c', ''], ['', '', '']], 31: [['', 'n', ''], ['', '', '2_1']], 32: [['b', 'a', ''], ['', '', '']], 33: [['n', 'a', ''], ['', '', '2_1']], 34: [['n', 'n', ''], ['', '', '']], 36: [['', 'c', ''], ['', '', '2_1']], 37: [['c', 'c', ''], ['', '', '']], 39: [['b', '', ''], ['', '', '']], 40: [['', 'a', ''], ['', '', '']], 41: [['b', 'a', ''], ['', '', '']], 43: [['d', 'd', ''], ['', '', '']], 45: [['b', 'a', ''], ['', '', '']], 46: [['', 'a', ''], ['', '', '']], 48: [['n', 'n', 'n'], ['', '', '']], 49: [['c', 'c', ''], ['', '', '']], 50: [['b', 'a', 'n'], ['', '', '']], 51: [['', '', 'a'], ['2_1', '', '']], 52: [['n', 'n', 'a'], ['', '2_1', '']], 53: [['', 'n', 'a'], ['', '', '2_1']], 54: [['c', 'c', 'a'], ['2_1', '', '']], 55: [['b', 'a', ''], ['2_1', '2_1', '']], 56: [['c', 'c', 'n'], ['2_1', '2_1', '']], 57: [['b', 'c', ''], ['', '2_1', '2_1']], 58: [['n', 'n', ''], ['2_1', '2_1', '']], 59: [['', '', 'n'], ['2_1', '2_1', '']], 60: [['b', 'c', 'n'], ['2_1', '', '2_1']], 61: [['b', 'c', 'a'], ['2_1', '2_1', '2_1']], 62: [['n', '', 'a'], ['2_1', '2_1', '2_1']], 63: [['', 'c', ''], ['', '', '2_1']], 64: [['', 'c', 'a'], ['', '', '2_1']], 66: [['c', 'c', ''], ['', '', '']], 67: [['', '', 'a'], ['', '', '']], 68: [['c', 'c', 'a'], ['', '', '']], 70: [['d', 'd', 'd'], ['', '', '']], 72: [['b', 'a', ''], ['', '', '']], 73: [['b', 'c', 'a'], ['2_1', '2_1', '2_1']], 74: [['', '', 'a'], ['2_1', '2_1', '2_1']], 76: [['', '', ''], ['4_1', '', '']], 77: [['', '', ''], ['4_2', '', '']], 78: [['', '', ''], ['4_3', '', '']], 80: [['', '', ''], ['4_1', '', '']], 84: [['', '', ''], ['4_2', '', '']], 85: [['n', '', ''], ['', '', '']], 86: [['n', '', ''], ['4_2', '', '']], 88: [['a', '', ''], ['4_1', '', '']], 90: [['', '', ''], ['', '2_1', '']], 91: [['', '', ''], ['4_1', '', '']], 92: [['', '', ''], ['4_1', '2_1', '']], 93: [['', '', ''], ['4_2', '', '']], 94: [['', '', ''], ['4_2', '2_1', '']], 95: [['', '', ''], ['4_3', '', '']], 96: [['', '', ''], ['4_3', '2_1', '']], 98: [['', '', ''], ['4_1', '', '']], 100: [['', 'b', ''], ['', '', '']], 101: [['', 'c', ''], ['4_2', '', '']], 102: [['', 'n', ''], ['4_2', '', '']], 103: [['', 'c', 'c'], ['', '', '']], 104: [['', 'n', 'c'], ['', '', '']], 105: [['', '', 'c'], ['4_2', '', '']], 106: [['', 'b', 'c'], ['4_2', '', '']], 108: [['', 'c', ''], ['', '', '']], 109: [['', '', 'd'], ['4_1', '', '']], 110: [['', 'c', 'd'], ['4_1', '', '']], 112: [['', '', 'c'], ['', '', '']], 113: [['', '', ''], ['', '2_1', '']], 114: [['', '', 'c'], ['', '2_1', '']], 116: [['', 'c', ''], ['', '', '']], 117: [['', 'b', ''], ['', '', '']], 118: [['', 'n', ''], ['', '', '']], 120: [['', 'c', ''], ['', '', '']], 122: [['', '', 'd'], ['', '', '']], 124: [['', 'c', 'c'], ['', '', '']], 125: [['n', 'b', ''], ['', '', '']], 126: [['n', 'n', 'c'], ['', '', '']], 127: [['', 'b', ''], ['', '2_1', '']], 128: [['', 'n', 'c'], ['', '2_1', '']], 129: [['n', '', ''], ['', '2_1', '']], 130: [['n', 'c', 'c'], ['', '2_1', '']], 131: [['', '', 'c'], ['4_2', '', '']], 132: [['', 'c', ''], ['4_2', '', '']], 133: [['n', 'b', 'c'], ['4_2', '', '']], 134: [['n', 'n', ''], ['4_2', '', '']], 135: [['', 'b', 'c'], ['4_2', '2_1', '']], 136: [['', 'n', ''], ['4_2', '2_1', '']], 137: [['n', '', 'c'], ['4_2', '2_1', '']], 138: [['n', 'c', ''], ['4_2', '2_1', '']], 140: [['', 'c', ''], ['', '', '']], 141: [['a', '', 'd'], ['4_1', '', '']], 142: [['a', 'c', 'd'], ['4_1', '', '']], 144: [['', '', ''], ['3_1', '', '']], 145: [['', '', ''], ['3_2', '', '']], 151: [['', '', ''], ['3_1', '', '']], 152: [['', '', ''], ['3_1', '', '']], 153: [['', '', ''], ['3_2', '', '']], 154: [['', '', ''], ['3_2', '', '']], 158: [['', 'c', ''], ['', '', '']], 159: [['', '', 'c'], ['', '', '']], 161: [['', 'c', ''], ['', '', '']], 163: [['', '', 'c'], ['', '', '']], 165: [['', 'c', ''], ['', '', '']], 167: [['', 'c', ''], ['', '', '']], 169: [['', '', ''], ['6_1', '', '']], 170: [['', '', ''], ['6_5', '', '']], 171: [['', '', ''], ['6_2', '', '']], 172: [['', '', ''], ['6_4', '', '']], 173: [['', '', ''], ['6_3', '', '']], 176: [['', '', ''], ['6_3', '', '']], 178: [['', '', ''], ['6_1', '', '']], 179: [['', '', ''], ['6_5', '', '']], 180: [['', '', ''], ['6_2', '', '']], 181: [['', '', ''], ['6_4', '', '']], 182: [['', '', ''], ['6_3', '', '']], 184: [['', 'c', 'c'], ['', '', '']], 185: [['', 'c', ''], ['6_3', '', '']], 186: [['', '', 'c'], ['6_3', '', '']], 188: [['', 'c', ''], ['', '', '']], 190: [['', '', 'c'], ['', '', '']], 192: [['', 'c', 'c'], ['', '', '']], 193: [['', 'c', ''], ['6_3', '', '']], 194: [['', '', 'c'], ['6_3', '', '']], 198: [['', '', ''], ['2_1', '', '']], 199: [['', '', ''], ['2_1', '', '']], 201: [['n', '', ''], ['', '', '']], 203: [['d', '', ''], ['', '', '']], 205: [['a', '', ''], ['2_1', '', '']], 206: [['a', '', ''], ['2_1', '', '']], 208: [['', '', ''], ['4_2', '', '']], 210: [['', '', ''], ['4_1', '', '']], 212: [['', '', ''], ['4_3', '', '']], 213: [['', '', ''], ['4_1', '', '']], 214: [['', '', ''], ['4_1', '', '']], 218: [['', '', 'n'], ['', '', '']], 219: [['', '', 'c'], ['', '', '']], 220: [['', '', 'd'], ['', '', '']], 222: [['n', '', 'n'], ['', '', '']], 223: [['', '', 'n'], ['4_2', '', '']], 224: [['n', '', ''], ['4_2', '', '']], 226: [['', '', 'c'], ['', '', '']], 227: [['d', '', ''], ['4_1', '', '']], 228: [['d', '', 'c'], ['4_1', '', '']], 230: [['a', '', 'd'], ['4_1', '', '']]}: this dictionary contains the generators encoded in each letter of the generator string the full symmetry is generated by the repeated action of the generator matrix

hexrd.constants.atom_weights = array([ 1.00794 , 4.002602 , 6.941 , 9.012182 , 10.811 , 12.0107 , 14.0067 , 15.9994 , 18.9984032 , 20.1797 , 22.98976928, 24.305 , 26.9815386 , 28.0855 , 30.973762 , 32.065 , 35.453 , 39.948 , 39.0983 , 40.078 , 44.955912 , 47.867 , 50.9415 , 51.9961 , 54.938045 , 55.845 , 58.933195 , 58.6934 , 63.546 , 65.38 , 69.723 , 72.64 , 74.9216 , 78.96 , 79.904 , 83.798 , 85.4678 , 87.62 , 88.90585 , 91.224 , 92.90638 , 95.96 , 98.9062 , 101.07 , 102.9055 , 106.42 , 107.8682 , 112.411 , 114.818 , 118.71 , 121.76 , 127.6 , 126.90447 , 131.293 , 132.9054519 , 137.327 , 138.90547 , 140.116 , 140.90765 , 144.242 , 145. , 150.36 , 151.964 , 157.25 , 158.92535 , 162.5 , 164.93032 , 167.259 , 168.93421 , 173.054 , 174.9668 , 178.49 , 180.94788 , 183.84 , 186.207 , 190.23 , 192.217 , 195.084 , 196.966569 , 200.59 , 204.3833 , 207.2 , 208.9804 , 209. , 210. , 222. , 223. , 226. , 227. , 232.03806 , 231.03588 , 238.02891 , 237. , 244. , 243. , 247. , 247. , 251. ]): dictionary of atomic numbers with element symbol as keys used in I/O from cif file

hexrd.constants.cRestmass = 9.109383709e-31

adding another parametrization of the scattering factors. these are more recent and more accurate. also used in Vesta (copied from there). see:

New Analytical coherent Scattering-Factor Functions for Free Atoms and Ions BY D. WAASMAIER AND A. KIRFEL Acta Cryst. (1995). A51,416-431

hexrd.constants.cden_exp1exp = array([1.00000e+00+0.j, 1.00000e+02+0.j, 4.05000e+03+0.j, 8.64000e+04+0.j, 1.05840e+06+0.j, 7.62048e+06+0.j, 3.17520e+07+0.j, 7.25760e+07+0.j, 8.16480e+07+0.j, 3.62880e+07+0.j, 3.62880e+06+0.j]): >> @AUTHOR: Saransh Singh, Lawrence Livermore National Lab, saransh1@llnl.gov >> @DATE: 11/28/2022 SS 1.0 original >> @DETAILS: constants for rodrigues FZ

hexrd.constants.chargestate = {'Ac': ['0', '3+'], 'Ag': ['0', '1+', '2+'], 'Al': ['0', '3+'], 'Am': ['0'], 'Ar': ['0'], 'As': ['0'], 'At': ['0'], 'Au': ['0', '1+', '3+'], 'B': ['0'], 'Ba': ['0', '2+'], 'Be': ['0', '2+'], 'Bi': ['0', '3+', '5+'], 'Bk': ['0'], 'Br': ['0', '1-'], 'C': ['0'], 'Ca': ['0', '2+'], 'Cd': ['0', '2+'], 'Ce': ['0', '3+', '4+'], 'Cf': ['0'], 'Cl': ['0', '1-'], 'Cm': ['0'], 'Co': ['0', '2+', '3+'], 'Cr': ['0', '2+', '3+'], 'Cs': ['0', '1+'], 'Cu': ['0', '1+', '2+'], 'Dy': ['0', '3+'], 'Er': ['0', '3+'], 'Eu': ['0', '2+', '3+'], 'F': ['0', '1-'], 'Fe': ['0', '2+', '3+'], 'Fr': ['0'], 'Ga': ['0', '3+'], 'Gd': ['0', '3+'], 'Ge': ['0', '4+'], 'H': ['0', '1-'], 'He': ['0'], 'Hf': ['0', '4+'], 'Hg': ['0', '1+', '2+'], 'Ho': ['0', '3+'], 'I': ['0'], 'In': ['0', '3+'], 'Ir': ['0', '3+', '4+'], 'K': ['0', '1+'], 'Kr': ['0'], 'La': ['0', '3+'], 'Li': ['0', '1+'], 'Lu': ['0', '3+'], 'Mg': ['0', '2+'], 'Mn': ['0', '2+', '3+', '4+'], 'Mo': ['0', '3+', '5+', '6+'], 'N': ['0'], 'Na': ['0', '1+'], 'Nb': ['0', '3+', '5+'], 'Nd': ['0', '3+'], 'Ne': ['0'], 'Ni': ['0', '2+', '3+'], 'Np': ['0', '3+', '4+', '6+'], 'O': ['0', '1-', '2-'], 'Os': ['0', '4+'], 'P': ['0'], 'Pa': ['0'], 'Pb': ['0', '2+', '4+'], 'Pd': ['0', '2+', '4+'], 'Pm': ['0', '3+'], 'Po': ['0'], 'Pr': ['0', '3+', '4+'], 'Pt': ['0', '2+', '4+'], 'Pu': ['0', '3+', '4+', '6+'], 'Ra': ['0', '2+'], 'Rb': ['0', '1+'], 'Re': ['0'], 'Rh': ['0', '3+', '4+'], 'Rn': ['0'], 'Ru': ['0', '3+', '4+'], 'S': ['0'], 'Sb': ['0', '3+', '5+'], 'Sc': ['0', '3+'], 'Se': ['0'], 'Si': ['0', '4+'], 'Sm': ['0', '3+'], 'Sn': ['0', '2+', '4+'], 'Sr': ['0', '2+'], 'Ta': ['0', '5+'], 'Tb': ['0', '3+'], 'Tc': ['0'], 'Te': ['0'], 'Th': ['0', '4+'], 'Ti': ['0', '2+', '3+', '4+'], 'Tl': ['0', '1+', '3+'], 'Tm': ['0', '3+'], 'U': ['0', '3+', '4+', '6+'], 'V': ['0', '2+', '3+', '5+'], 'W': ['0'], 'Xe': ['0'], 'Y': ['0'], 'Yb': ['0', '2+', '3+'], 'Zn': ['0', '2+'], 'Zr': ['0', '4+']}: this dictionary tabulates the small nuclear Thomson term fNT for all elements up to Z=92

hexrd.constants.fNT = {'Ac': -0.01914, 'Ag': -0.011234, 'Al': -0.0034361, 'Ar': -0.0044493, 'As': -0.0079737, 'At': -0.018874, 'Au': -0.017382, 'B': -0.0012687, 'Ba': -0.012527, 'Be': -0.00097394, 'Bi': -0.018084, 'Br': -0.0084102, 'C': -0.0016442, 'Ca': -0.0054748, 'Cd': -0.011244, 'Ce': -0.01317, 'Cl': -0.0044718, 'Co': -0.0067859, 'Cr': -0.006077, 'Cs': -0.012486, 'Cu': -0.0072602, 'Dy': -0.014705, 'Er': -0.015166, 'Eu': -0.014328, 'F': -0.0023389, 'Fe': -0.0066403, 'Fr': -0.01862, 'Ga': -0.0075615, 'Gd': -0.014289, 'Ge': -0.0077386, 'H': -0.00054423, 'He': -0.00054817, 'Hf': -0.015933, 'Hg': -0.017503, 'Ho': -0.014931, 'I': -0.012143, 'In': -0.011471, 'Ir': -0.016921, 'K': -0.0050651, 'Kr': -0.008484, 'La': -0.012831, 'Li': -0.00071131, 'Lu': -0.015805, 'Mg': -0.0032502, 'Mn': -0.0062409, 'Mo': -0.010086, 'N': -0.0019191, 'Na': -0.0028873, 'Nb': -0.0099257, 'Nd': -0.013692, 'Ne': -0.0027186, 'Ni': -0.0073281, 'O': -0.0021944, 'Os': -0.016659, 'P': -0.003985, 'Pa': -0.019663, 'Pb': -0.017802, 'Pd': -0.010908, 'Pm': -0.014078, 'Po': -0.01852, 'Pr': -0.013552, 'Pt': -0.017109, 'Ra': -0.018795, 'Rb': -0.008787, 'Re': -0.016572, 'Rh': -0.010795, 'Rn': -0.018276, 'Ru': -0.010508, 'S': -0.0043804, 'Sb': -0.01172, 'Sc': -0.0053814, 'Se': -0.0080314, 'Si': -0.0038284, 'Sm': -0.014025, 'Sn': -0.011555, 'Sr': -0.0090407, 'Ta': -0.016156, 'Tb': -0.014584, 'Tc': -0.01035, 'Te': -0.011625, 'Th': -0.01915, 'Ti': -0.0055454, 'Tl': -0.01761, 'Tm': -0.01546, 'U': -0.019507, 'V': -0.0056967, 'W': -0.01634, 'Xe': -0.012184, 'Y': -0.0093851, 'Yb': -0.015534, 'Zn': -0.0075516, 'Zr': -0.0096221}: relativistic correction factor for in anomalous scattering for all elements upto Z=92

hexrd.constants.frel = {'Ac': -1.3722, 'Ag': -0.2826, 'Al': -0.0126, 'Ar': -0.0282, 'As': -0.12, 'At': -1.2198, 'Au': -1.0134, 'B': -0.0012, 'Ba': -0.4326, 'Be': -0.0006, 'Bi': -1.1484, 'Br': -0.1386, 'C': -0.0018, 'Ca': -0.036, 'Cd': -0.2976, 'Ce': -0.4716, 'Cl': -0.0246, 'Co': -0.0738, 'Cr': -0.0558, 'Cs': -0.414, 'Cu': -0.0876, 'Dy': -0.6474, 'Er': -0.6966, 'Eu': -0.5772, 'F': -0.0054, 'Fe': -0.0678, 'Fr': -1.2942, 'Ga': -0.1032, 'Gd': -0.6, 'Ge': -0.1116, 'H': 0.0, 'He': 0.0, 'Hf': -0.8028, 'Hg': -1.0458, 'Ho': -0.6714, 'I': -0.3786, 'In': -0.3126, 'Ir': -0.9498, 'K': -0.0318, 'Kr': -0.1482, 'La': -0.4518, 'Li': -0.0006, 'Lu': -0.7758, 'Mg': -0.0108, 'Mn': -0.0612, 'Mo': -0.2154, 'N': -0.003, 'Na': -0.0084, 'Nb': -0.2028, 'Nd': -0.5124, 'Ne': -0.0066, 'Ni': -0.081, 'O': -0.0042, 'Os': -0.9192, 'P': -0.018, 'Pa': -1.4526, 'Pb': -1.1136, 'Pd': -0.2682, 'Pm': -0.5334, 'Po': -1.1838, 'Pr': -0.4914, 'Pt': -0.9816, 'Ra': -1.3326, 'Rb': -0.1584, 'Re': -0.8892, 'Rh': -0.2544, 'Rn': -1.257, 'Ru': -0.2406, 'S': -0.021, 'Sb': -0.345, 'Sc': -0.0408, 'Se': -0.129, 'Si': -0.0156, 'Sm': -0.555, 'Sn': -0.3282, 'Sr': -0.1692, 'Ta': -0.831, 'Tb': -0.6234, 'Tc': -0.228, 'Te': -0.3612, 'Th': -1.4118, 'Ti': -0.045, 'Tl': -1.0794, 'Tm': -0.7224, 'U': -1.494, 'V': -0.0504, 'W': -0.8598, 'Xe': -0.396, 'Y': -0.18, 'Yb': -0.7488, 'Zn': -0.0954, 'Zr': -0.1914}: atomic weights for things like density computations (from NIST elemental data base)

hexrd.constants.keVToAngstrom(x)[source]

hexrd.constants.sgnum_symmorphic = array([ 1, 2, 3, 5, 6, 8, 10, 12, 16, 21, 22, 23, 25, 35, 38, 42, 44, 47, 65, 69, 71, 75, 79, 81, 82, 83, 87, 89, 97, 99, 107, 111, 115, 119, 121, 123, 139, 143, 146, 147, 148, 149, 150, 155, 156, 157, 160, 162, 164, 166, 168, 174, 175, 177, 183, 187, 189, 191, 195, 196, 197, 200, 202, 204, 207, 209, 211, 215, 216, 217, 221, 225, 229]): this variable encodes all the generators (including translations) for all 230 space groups will be used to compute the full space group symmetry operators

hexrd.constants.shared_ims_key = 'SHARED-IMAGES'

>> @AUTHOR: Saransh Singh, Lawrence Livermore National Lab,: saransh1@llnl.gov

>> @DATE: 10/19/2021 SS 1.0 original >> @DETAILS: some constants for calculation of complementary error

and exponential integral functions. everything based on rational approximants of the integral

coefficients from pg. 415 Y. Luke, The special functions and their approximations, vol 2 (1969) Elsevier