/* -*- c++ -*- ----------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, Sandia National Laboratories
   LAMMPS development team: developers@lammps.org

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#ifndef LMP_COMPUTE_XRD_CONSTS_H
#define LMP_COMPUTE_XRD_CONSTS_H

/*
The paramaters for analytical approximation of the atomic scattering factors
used for x-ray diffraction are gathered from the resources:

Brown P J, Fox A G, Maslen E N, O'Keefe M A and Willis B T M 2004 Intensity
of diffraction intensities International Tables for Crystallography
Volume C: Mathematical, Physical, and Chemical Tables
ed E Prince (Norwell, MA: Kluwer Academic Publishers) pp 55495

Fox A G, O'Keefe M A and Tabbernor M A 1989 Relativistic Hartree Fock
x-ray and electron atomic scattering factors at high angles
Acta Crystallogr. A 45 78693
*/

#define XRDmaxType 210

static const char *XRDtypeList[XRDmaxType] = {
    "H",    "He1-", "He",   "Li",   "Li1+", "Be",   "Be2+", "B",    "C",    "Cval", "N",    "O",
    "O1-",  "F",    "F1-",  "Ne",   "Na",   "Na1+", "Mg",   "Mg2+", "Al",   "Al3+", "Si",   "Sival",
    "Si4+", "P",    "S",    "Cl",   "Cl1-", "Ar",   "K",    "Ca",   "Ca2+", "Sc",   "Sc3+", "Ti",
    "Ti2+", "Ti3+", "Ti4+", "V",    "V2+",  "V3+",  "V5+",  "Cr",   "Cr2+", "Cr3+", "Mn",   "Mn2+",
    "Mn3+", "Mn4+", "Fe",   "Fe2+", "Fe3+", "Co",   "Co2+", "Co",   "Ni",   "Ni2+", "Ni3+", "Cu",
    "Cu1+", "Cu2+", "Zn",   "Zn2+", "Ga",   "Ga3+", "Ge",   "Ge4+", "As",   "Se",   "Br",   "Br1-",
    "Kr",   "Rb",   "Rb1+", "Sr",   "Sr2+", "Y",    "Y3+",  "Zr",   "Zr4+", "Nb",   "Nb3+", "Nb5+",
    "Mo",   "Mo3+", "Mo5+", "Mo6+", "Tc",   "Ru",   "Ru3+", "Ru4+", "Rh",   "Rh3+", "Rh4+", "Pd",
    "Pd2+", "Pd4+", "Ag",   "Ag1+", "Ag2+", "Cd",   "Cd2+", "In",   "In3+", "Sn",   "Sn2+", "Sn4+",
    "Sb",   "Sb3+", "Sb5+", "Te",   "I",    "I1-",  "Xe",   "Cs",   "Cs1+", "Ba",   "Ba2+", "La",
    "La3+", "Ce",   "Ce3+", "Ce4+", "Pr",   "Pr3+", "Pr4+", "Nd",   "Nd3+", "Pm",   "Pm3+", "Sm",
    "Sm3+", "Eu",   "Eu2+", "Eu3+", "Gd",   "Gd3+", "Tb",   "Tb3+", "Dy",   "Dy3+", "Ho",   "Ho3+",
    "Er",   "Er3+", "Tm",   "Tm3+", "Yb",   "Yb2+", "Yb3+", "Lu",   "Lu3+", "Hf",   "Hf4+", "Ta",
    "Ta5+", "W",    "W6+",  "Re",   "Os",   "Os4+", "Ir",   "Ir3+", "Ir4+", "Pt",   "Pt2+", "Pt4+",
    "Au",   "Au1+", "Au3+", "Hg",   "Hg1+", "Hg2+", "Tl",   "Tl1+", "Tl3+", "Pb",   "Pb2+", "Pb4+",
    "Bi",   "Bi3+", "Bi5+", "Po",   "At",   "Rn",   "Fr",   "Ra",   "Ra2+", "Ac",   "Ac3+", "Th",
    "Th4+", "Pa",   "U",    "U3+",  "U4+",  "U6+",  "Np",   "Np3+", "Np4+", "Np6+", "Pu",   "Pu3+",
    "Pu4+", "Pu6+", "Am",   "Cm",   "Bk",   "Cf"};

// a list of atomic scattering factor constants for x-ray diffraction
static const double ASFXRD[XRDmaxType][9] = {
    /*  Each set of two rows in this file contains the constants
      for 0 < sin(theta)/lambda < 2
            A1,           B1,           A2,            B2,           A3,
            B3,           A4,           B4,             C
  */
    {0.489918, 20.6593, 0.262003, 7.74039, 0.196767, 49.5519, 0.049879, 2.20159, 0.001305},
    {0.897661, 53.1368, 0.565616, 15.187, 0.415815, 186.576, 0.116973, 3.56709, 0.002389},
    {0.8734, 9.1037, 0.6309, 3.3568, 0.3112, 22.9276, 0.178, 0.9821, 0.0064},
    {1.1282, 3.9546, 0.7508, 1.0524, 0.6175, 85.3905, 0.4653, 68.261, 0.0377},
    {0.6968, 4.6237, 0.7888, 1.9557, 0.3414, 0.6316, 0.7029, 0.542, 0.0167},
    {1.5919, 43.6427, 1.1278, 1.8623, 0.5391, 103.483, 0.7029, 0.542, 0.0385},
    {6.2603, 0.0027, 0.8849, 0.8313, 0.7993, 2.2758, 0.1647, 5.1146, -6.1092},
    {2.0545, 23.2185, 1.3326, 1.021, 1.0979, 60.3498, 0.7068, 0.1403, -0.1932},
    {2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, 0.2156},
    {2.26069, 22.6907, 1.56165, 0.656665, 1.05075, 9.75618, 0.839259, 55.5949, 0.286977},
    {12.2126, 0.0057, 3.1322, 9.8933, 2.0125, 28.9975, 1.1663, 0.5826, -11.529},
    {3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, 0.2508},
    {4.1916, 12.8573, 1.63969, 4.17236, 1.52673, -47.0179, 20.307, -0.01404, 21.9412},
    {3.5392, 10.2825, 2.6412, 4.2944, 1.517, 0.2615, 1.0243, 26.1476, 0.2776},
    {3.6322, 5.27756, 3.51057, 14.7353, 1.26064, 0.442258, 0.940706, 47.3437, 0.653396},
    {3.9553, 8.4042, 3.1125, 3.4262, 1.4546, 0.2306, 1.1251, 21.7184, 0.3515},
    {4.7626, 3.285, 3.1736, 8.8422, 1.2674, 0.3136, 1.1128, 129.424, 0.676},
    {3.2565, 2.6671, 3.9362, 6.1153, 1.3998, 0.2001, 1.0032, 14.039, 0.404},
    {5.4204, 2.8275, 2.1735, 79.2611, 1.2269, 0.3808, 2.3073, 7.1937, 0.8584},
    {3.4988, 2.1676, 3.8378, 4.7542, 1.3284, 0.185, 0.8497, 10.1411, 0.4853},
    {6.4202, 3.0387, 1.9002, 0.7426, 1.5936, 31.5472, 1.9646, 85.0886, 1.1151},
    {4.17448, 1.93816, 3.3876, 4.14553, 1.20296, 0.228753, 0.528137, 8.28524, 0.706786},
    {6.2915, 2.4386, 3.0353, 32.3337, 1.9891, 0.6785, 1.541, 81.6937, 1.1407},
    {5.66269, 2.6652, 3.07164, 38.6634, 2.62446, 0.916946, 1.3932, 93.5458, 1.24707},
    {4.43918, 1.64167, 3.20345, 3.43757, 1.19453, 0.2149, 0.41653, 6.65365, 0.746297},
    {6.4345, 1.9067, 4.1791, 27.157, 1.78, 0.526, 1.4908, 68.1645, 1.1149},
    {6.9053, 1.4679, 5.2034, 22.2151, 1.4379, 0.2536, 1.5863, 56.172, 0.8669},
    {11.4604, 0.0104, 7.1964, 1.1662, 6.2556, 18.5194, 1.6455, 47.7784, -9.5574},
    {18.2915, 0.0066, 7.2084, 1.1717, 6.5337, 19.5424, 2.3386, 60.4486, -16.378},
    {7.4845, 0.9072, 6.7723, 14.8407, 0.6539, 43.8983, 1.6442, 33.3929, 1.4445},
    {8.2186, 12.7949, 7.4398, 0.7748, 1.0519, 213.187, 0.8659, 41.6841, 1.4228},
    {8.6266, 10.4421, 7.3873, 0.6599, 1.5899, 85.7484, 1.0211, 178.437, 1.3751},
    {15.6348, -0.0074, 7.9518, 0.6089, 8.4372, 10.3116, 0.8537, 25.9905, -14.875},
    {9.189, 9.0213, 7.3679, 0.5729, 1.6409, 136.108, 1.468, 51.3531, 1.3329},
    {13.4008, 0.29854, 8.0273, 7.9629, 1.65943, -0.28604, 1.57936, 16.0662, -6.6667},
    {9.7595, 7.8508, 7.3558, 0.5, 1.6991, 35.6338, 1.9021, 116.105, 1.2807},
    {9.11423, 7.5243, 7.62174, 0.457585, 2.2793, 19.5361, 0.087899, 61.6558, 0.897155},
    {17.7344, 0.22061, 8.73816, 7.04716, 5.25691, -0.15762, 1.92134, 15.9768, -14.652},
    {19.5114, 0.178847, 8.23473, 6.67018, 2.01341, -0.29263, 1.5208, 12.9464, -13.28},
    {10.2971, 6.8657, 7.3511, 0.4385, 2.0703, 26.8938, 2.0571, 102.478, 1.2199},
    {10.106, 6.8818, 7.3541, 0.4409, 2.2884, 20.3004, 0.0223, 115.122, 1.2298},
    {9.43141, 6.39535, 7.7419, 0.383349, 2.15343, 15.1908, 0.016865, 63.969, 0.656565},
    {15.6887, 0.679003, 8.14208, 5.40135, 2.03081, 9.97278, -9.576, 0.940464, 1.7143},
    {10.6406, 6.1038, 7.3537, 0.392, 3.324, 20.2626, 1.4922, 98.7399, 1.1832},
    {9.54034, 5.66078, 7.7509, 0.344261, 3.58274, 13.3075, 0.509107, 32.4224, 0.616898},
    {9.6809, 5.59463, 7.81136, 0.334393, 2.87603, 12.8288, 0.113575, 32.8761, 0.518275},
    {11.2819, 5.3409, 7.3573, 0.3432, 3.0193, 17.8674, 2.2441, 83.7543, 1.0896},
    {10.8061, 5.2796, 7.362, 0.3435, 3.5268, 14.343, 0.2184, 41.3235, 1.0874},
    {9.84521, 4.91797, 7.87194, 0.294393, 3.56531, 10.8171, 0.323613, 24.1281, 0.393974},
    {9.96253, 4.8485, 7.97057, 0.283303, 2.76067, 10.4852, 0.054447, 27.573, 0.251877},
    {11.7695, 4.7611, 7.3573, 0.3072, 3.5222, 15.3535, 2.3045, 76.8805, 1.0369},
    {11.0424, 4.6538, 7.374, 0.3053, 4.1346, 12.0546, 0.4399, 31.2809, 1.0097},
    {11.1764, 4.6147, 7.3863, 0.3005, 3.3948, 11.6729, 0.0724, 38.5566, 0.9707},
    {12.2841, 4.2791, 7.3409, 0.2784, 4.0034, 13.5359, 2.3488, 71.1692, 1.0118},
    {11.2296, 4.1231, 7.3883, 0.2726, 4.7393, 10.2443, 0.7108, 25.6466, 0.9324},
    {10.338, 3.90969, 7.88173, 0.238668, 4.76795, 8.35583, 0.725591, 18.3491, 0.286667},
    {12.8376, 3.8785, 7.292, 0.2565, 4.4438, 12.1763, 2.38, 66.3421, 1.0341},
    {11.4166, 3.6766, 7.4005, 0.2449, 5.3442, 8.873, 0.9773, 22.1626, 0.8614},
    {10.7806, 3.5477, 7.75868, 0.22314, 5.22746, 7.64468, 0.847114, 16.9673, 0.386044},
    {13.338, 3.5828, 7.1676, 0.247, 5.6158, 11.3966, 1.6735, 64.8126, 1.191},
    {11.9475, 3.3669, 7.3573, 0.2274, 6.2455, 8.6625, 1.5578, 25.8487, 0.89},
    {11.8168, 3.37484, 7.11181, 0.244078, 5.78135, 7.9876, 1.14523, 19.897, 1.14431},
    {14.0743, 3.2655, 7.0318, 0.2333, 5.1652, 10.3163, 2.41, 58.7097, 1.3041},
    {11.9719, 2.9946, 7.3862, 0.2031, 6.4668, 7.0826, 1.394, 18.0995, 0.7807},
    {15.2354, 3.0669, 6.7006, 0.2412, 4.3591, 10.7805, 2.9623, 61.4135, 1.7189},
    {12.692, 2.81262, 6.69883, 0.22789, 6.06692, 6.36441, 1.0066, 14.4122, 1.53545},
    {16.0816, 2.8509, 6.3747, 0.2516, 3.7068, 11.4468, 3.683, 54.7625, 2.1313},
    {12.9172, 2.53718, 6.70003, 0.205855, 6.06791, 5.47913, 0.859041, 11.603, 1.45572},
    {16.6723, 2.6345, 6.0701, 0.2647, 3.4313, 12.9479, 4.2779, 47.7972, 2.531},
    {17.0006, 2.4098, 5.8196, 0.2726, 3.9731, 15.2372, 4.3543, 43.8163, 2.8409},
    {17.1789, 2.1723, 5.2358, 16.5796, 5.6377, 0.2609, 3.9851, 41.4328, 2.9557},
    {17.1718, 2.2059, 6.3338, 19.3345, 5.5754, 0.2871, 3.7272, 58.1535, 3.1776},
    {17.3555, 1.9384, 6.7286, 16.5623, 5.5493, 0.2261, 3.5375, 39.3972, 2.825},
    {17.1784, 1.7888, 9.6435, 17.3151, 5.1399, 0.2748, 1.5292, 164.934, 3.4873},
    {17.5816, 1.7139, 7.6598, 14.7957, 5.8981, 0.1603, 2.7817, 31.2087, 2.0782},
    {17.5663, 1.5564, 9.8184, 14.0988, 5.422, 0.1664, 2.6694, 132.376, 2.5064},
    {18.0874, 1.4907, 8.1373, 12.6963, 2.5654, -24.5651, 34.193, -0.0138, 41.4025},
    {17.776, 1.4029, 10.2946, 12.8006, 5.72629, 0.125599, 3.26588, 104.354, 1.91213},
    {17.9268, 1.35417, 9.1531, 11.2145, 1.76795, -22.6599, 33.108, -0.01319, 40.2602},
    {17.8765, 1.27618, 10.948, 11.916, 5.41732, 0.117622, 3.65721, 87.6627, 2.06929},
    {18.1668, 1.2148, 10.0562, 10.1483, 1.01118, 21.6054, -2.6479, -0.10276, 9.41454},
    {17.6142, 1.18865, 12.0144, 11.766, 4.04183, 0.204785, 3.53346, 69.7957, 3.75591},
    {19.8812, 0.019175, 18.0653, 1.13305, 11.0177, 10.1621, 1.94715, 28.3389, -12.912},
    {17.9163, 1.12446, 13.3417, 0.028781, 10.799, 9.28206, 0.337905, 25.7228, -6.3934},
    {3.7025, 0.2772, 17.2356, 1.0958, 12.8876, 11.004, 3.7429, 61.6584, 4.3875},
    {21.1664, 0.014734, 18.2017, 1.03031, 11.7423, 9.53659, 2.30951, 26.6307, -14.421},
    {21.0149, 0.014345, 18.0992, 1.02238, 11.4632, 8.78809, 0.740625, 23.3452, -14.316},
    {17.8871, 1.03649, 11.175, 8.48061, 6.57891, 0.058881, 0, 0, 0.344941},
    {19.1301, 0.864132, 11.0948, 8.14487, 4.64901, 21.5707, 2.71263, 86.8472, 5.40428},
    {19.2674, 0.80852, 12.9182, 8.43467, 4.86337, 24.7997, 1.56756, 94.2928, 5.37814},
    {18.5638, 0.847329, 13.2885, 8.37164, 9.32602, 0.017662, 3.00964, 22.887, -3.1892},
    {18.5003, 0.844582, 13.1787, 8.12534, 4.71304, 0.36495, 2.18535, 20.8504, 1.42357},
    {19.2957, 0.751536, 14.3501, 8.21758, 4.73425, 25.8749, 1.28918, 98.6062, 5.328},
    {18.8785, 0.764252, 14.1259, 7.84438, 3.32515, 21.2487, -6.1989, -0.01036, 11.8678},
    {18.8545, 0.760825, 13.9806, 7.62436, 2.53464, 19.3317, -5.6526, -0.0102, 11.2835},
    {19.3319, 0.698655, 15.5017, 7.98929, 5.29537, 25.2052, 0.605844, 76.8986, 5.26593},
    {19.1701, 0.696219, 15.2096, 7.55573, 4.32234, 22.5057, 0, 0, 5.2916},
    {19.2493, 0.683839, 14.79, 7.14833, 2.89289, 17.9144, -7.9492, 0.005127, 13.0174},
    {19.2808, 0.6446, 16.6885, 7.4726, 4.8045, 24.6605, 1.0463, 99.8156, 5.179},
    {19.1812, 0.646179, 15.9719, 7.19123, 5.27475, 21.7326, 0.357534, 66.1147, 5.21572},
    {19.1643, 0.645643, 16.2456, 7.18544, 4.3709, 21.4072, 0, 0, 5.21404},
    {19.2214, 0.5946, 17.6444, 6.9089, 4.461, 24.7008, 1.6029, 87.4825, 5.0694},
    {19.1514, 0.597922, 17.2535, 6.80639, 4.47128, 20.2521, 0, 0, 5.11937},
    {19.1624, 0.5476, 18.5596, 6.3776, 4.2948, 25.8499, 2.0396, 92.8029, 4.9391},
    {19.1045, 0.551522, 18.1108, 6.3247, 3.78897, 17.3595, 0, 0, 4.99635},
    {19.1889, 5.8303, 19.1005, 0.5031, 4.4585, 26.8909, 2.4663, 83.9571, 4.7821},
    {19.1094, 0.5036, 19.0548, 5.8378, 4.5648, 23.3752, 0.487, 62.2061, 4.7861},
    {18.9333, 5.764, 19.7131, 0.4655, 3.4182, 14.0049, 0.0193, -0.7583, 3.9182},
    {19.6418, 5.3034, 19.0455, 0.4607, 5.0371, 27.9074, 2.6827, 75.2825, 4.5909},
    {18.9755, 0.467196, 18.933, 5.22126, 5.10789, 19.5902, 0.288753, 55.5113, 4.69626},
    {19.8685, 5.44853, 19.0302, 0.467973, 2.41253, 14.1259, 0, 0, 4.69263},
    {19.9644, 4.81742, 19.0138, 0.420885, 6.14487, 28.5284, 2.5239, 70.8403, 4.352},
    {20.1472, 4.347, 18.9949, 0.3814, 7.5138, 27.766, 2.2735, 66.8776, 4.0712},
    {20.2332, 4.3579, 18.997, 0.3815, 7.8069, 29.5259, 2.8868, 84.9304, 4.0714},
    {20.2933, 3.9282, 19.0298, 0.344, 8.9767, 26.4659, 1.99, 64.2658, 3.7118},
    {20.3892, 3.569, 19.1062, 0.3107, 10.662, 24.3879, 1.4953, 213.904, 3.3352},
    {20.3524, 3.552, 19.1278, 0.3086, 10.2821, 23.7128, 0.9615, 59.4565, 3.2791},
    {20.3361, 3.216, 19.297, 0.2756, 10.888, 20.2073, 2.6959, 167.202, 2.7731},
    {20.1807, 3.21367, 19.1136, 0.28331, 10.9054, 20.0558, 0.77634, 51.746, 3.02902},
    {20.578, 2.94817, 19.599, 0.244475, 11.3727, 18.7726, 3.28719, 133.124, 2.14678},
    {20.2489, 2.9207, 19.3763, 0.250698, 11.6323, 17.8211, 0.336048, 54.9453, 2.4086},
    {21.1671, 2.81219, 19.7695, 0.226836, 11.8513, 17.6083, 3.33049, 127.113, 1.86264},
    {20.8036, 2.77691, 19.559, 0.23154, 11.9369, 16.5408, 0.612376, 43.1692, 2.09013},
    {20.3235, 2.65941, 19.8186, 0.21885, 12.1233, 15.7992, 0.144583, 62.2355, 1.5918},
    {22.044, 2.77393, 19.6697, 0.222087, 12.3856, 16.7669, 2.82428, 143.644, 2.0583},
    {21.3727, 2.6452, 19.7491, 0.214299, 12.1329, 15.323, 0.97518, 36.4065, 1.77132},
    {20.9413, 2.54467, 20.0539, 0.202481, 12.4668, 14.8137, 0.296689, 45.4643, 1.24285},
    {22.6845, 2.66248, 19.6847, 0.210628, 12.774, 15.885, 2.85137, 137.903, 1.98486},
    {21.961, 2.52722, 19.9339, 0.199237, 12.12, 14.1783, 1.51031, 30.8717, 1.47588},
    {23.3405, 2.5627, 19.6095, 0.202088, 13.1235, 15.1009, 2.87516, 132.721, 2.02876},
    {22.5527, 2.4174, 20.1108, 0.185769, 12.0671, 13.1275, 2.07492, 27.4491, 1.19499},
    {24.0042, 2.47274, 19.4258, 0.196451, 13.4396, 14.3996, 2.89604, 128.007, 2.20963},
    {23.1504, 2.31641, 20.2599, 0.174081, 11.9202, 12.1571, 2.71488, 24.8242, 0.954586},
    {24.6274, 2.3879, 19.0886, 0.1942, 13.7603, 13.7546, 2.9227, 123.174, 2.5745},
    {24.0063, 2.27783, 19.9504, 0.17353, 11.8034, 11.6096, 3.87243, 26.5156, 1.36389},
    {23.7497, 2.22258, 20.3745, 0.16394, 11.8509, 11.311, 3.26503, 22.9966, 0.759344},
    {25.0709, 2.25341, 19.0798, 0.181951, 13.8518, 12.9331, 3.54545, 101.398, 2.4196},
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    {36.9185, 0.437533, 25.1995, 3.00775, 18.3317, 12.4044, 4.24391, 83.7881, 13.2674},
};

#endif
