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|
c
c functions for atomic data, usually accessed by integer atomic number (iz).
c functions includes:
c char*2 at_symbol(iz) atomic symbol
c integer atomic_z(sym) atomic Z from symbol
c double at_weight(iz) atomic weight (amu)
c double at_kedge(iz) K edge energy (eV)
c double at_l1edge(iz) L1 edge energy (eV)
c double at_l2edge(iz) L2 edge energy (eV)
c double at_l3edge(iz) L3 edge energy (eV)
c double at_m1edge(iz) M1 edge energy (eV)
c double at_m2edge(iz) M2 edge energy (eV)
c double at_m3edge(iz) M3 edge energy (eV)
c double at_m4edge(iz) M4 edge energy (eV)
c double at_m5edge(iz) M5 edge energy (eV)
c double at_n1edge(iz) N1 edge energy (eV)
c double at_n2edge(iz) N2 edge energy (eV)
c double at_n3edge(iz) N3 edge energy (eV)
c double at_n4edge(iz) N4 edge energy (eV)
c double at_n5edge(iz) N5 edge energy (eV)
c double at_n6edge(iz) N6 edge energy (eV)
c double at_n7edge(iz) N7 edge energy (eV)
c double at_kwidth(iz) K edge width (eV)
c double at_l1width(iz) L1 edge width (eV)
c double at_l2width(iz) L2 edge width (eV)
c double at_l3width(iz) L3 edge width (eV)
c double at_fluor_line(iz,line) emission line for char*8 line:
c 'kalpha'(='kalpha1'), 'kalpha2', 'kalpha3',
c 'kbeta' (='kbeta1'), 'kbeta2', 'kbeta3', 'kbeta4', 'kbeta5',
c 'lalpha'(='lalpha1'), 'lalpha2',
c 'lbeta' (='lbeta1'), 'lbeta2', 'lbeta3', 'lbeta4', 'lbeta6',
c 'lgamma'(='lgamma1'), 'lgamma2', 'lgamma3'
c//////////////////////////////////////////////////////////////////////
c Copyright (c) 2003 Matthew Newville, The University of Chicago
c
c Permission to use and redistribute the source code or binary forms of
c this software and its documentation, with or without modification is
c hereby granted provided that the above notice of copyright, these
c terms of use, and the disclaimer of warranty below appear in the
c source code and documentation, and that none of the names of The
c University of Chicago, The University of Washington, or the authors
c appear in advertising or endorsement of works derived from this
c software without specific prior written permission from all parties.
c
c THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
c EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
c MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
c IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY
c CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT,
c TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE
c SOFTWARE OR THE USE OR OTHER DEALINGS IN THIS SOFTWARE.
c//////////////////////////////////////////////////////////////////////
c
character*2 function at_symbol(iz)
c atomic symbol from z
integer iz
character*2 dat(98)
data dat /
$ 'H ', 'He', 'Li', 'Be', 'B ', 'C ',
$ 'N ', 'O ', 'F ', 'Ne', 'Na', 'Mg',
$ 'Al', 'Si', 'P ', 'S ', 'Cl', 'Ar',
$ 'K ', 'Ca', 'Sc', 'Ti', 'V ', 'Cr',
$ 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn',
$ 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr',
$ 'Rb', 'Sr', 'Y ', 'Zr', 'Nb', 'Mo',
$ 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd',
$ 'In', 'Sn', 'Sb', 'Te', 'I ', 'Xe',
$ 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd',
$ 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy',
$ 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf',
$ 'Ta', 'W ', 'Re', 'Os', 'Ir', 'Pt',
$ 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po',
$ 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th',
$ 'Pa', 'U ', 'Np', 'Pu', 'Am', 'Cm',
$ 'Bk', 'Cf'/
if ((iz.gt.98).or.(iz.lt.1)) then
at_symbol=' '
else
at_symbol = dat(iz)
endif
call upper(at_symbol(1:1))
return
end
c
integer function atomic_z(sym)
c atomic z from symbol
character*2 sym, tmp, at_symbol
external at_symbol
integer i
tmp = sym
call upper(tmp(1:1))
atomic_z = 0
do 10 i = 1, 98
if (at_symbol(i).eq.tmp) atomic_z = i
10 continue
return
end
double precision function at_weight (iz)
c atomic weight from atom number (iz), amu
integer iz, i
double precision dat(98)
data dat /
$ 1.0079, 4.0026, 6.941, 9.0122, 10.81, 12.011,
$ 14.0067, 15.9994, 18.9984, 20.179, 22.9898, 24.305,
$ 26.9815, 28.0855, 30.9738, 32.06, 35.453, 39.948,
$ 39.0983, 40.08, 44.9559, 47.88, 50.9415, 51.996,
$ 54.938, 55.847, 58.9332, 58.69, 63.546, 65.38,
$ 69.72, 72.59, 74.9216, 78.96, 79.904, 83.8,
$ 85.4678, 87.62, 88.9059, 91.22, 92.9064, 95.94,
$ 97.907, 101.07, 102.906, 106.42, 107.868, 112.41,
$ 114.82, 118.69, 121.75, 127.6, 126.905, 131.29,
$ 132.905, 137.33, 138.906, 140.12, 140.908, 144.24,
$ 144.913, 150.36, 151.96, 157.25, 158.925, 162.5,
$ 164.93, 167.26, 168.934, 173.04, 174.967, 178.49,
$ 180.948, 183.85, 186.207, 190.2, 192.22, 195.08,
$ 196.967, 200.59, 204.383, 207.2, 208.98, 208.982,
$ 209.987, 222.018, 223.02, 226.025, 227.028, 232.038,
$ 231.036, 238.051, 237.048, 239.052, 243.061, 247.07,
$ 247.07, 251.08/
i = min(98,max(1,iz))
at_weight = dat(i)
return
end
c
double precision function at_kedge (iz)
c K edge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 13.6, 24.6, 54.7, 111.5, 188.0, 284.2,
$ 409.9, 543.1, 696.7, 870.2, 1070.8, 1303.0,
$ 1559.0, 1839.0, 2145.5, 2472.0, 2822.0, 3205.9,
$ 3608.4, 4038.5, 4492.0, 4966.0, 5465.0, 5989.0,
$ 6539.0, 7112.0, 7709.0, 8333.0, 8979.0, 9659.0,
$ 10367.0, 11103.0, 11867.0, 12658.0, 13474.0, 14326.0,
$ 15200.0, 16105.0, 17038.0, 17998.0, 18986.0, 20000.0,
$ 21044.0, 22117.0, 23220.0, 24350.0, 25514.0, 26711.0,
$ 27940.0, 29200.0, 30491.0, 31814.0, 33169.0, 34561.0,
$ 35985.0, 37441.0, 38925.0, 40443.0, 41991.0, 43569.0,
$ 45184.0, 46834.0, 48519.0, 50239.0, 51996.0, 53789.0,
$ 55618.0, 57486.0, 59390.0, 61332.0, 63314.0, 65351.0,
$ 67416.0, 69525.0, 71676.0, 73871.0, 76111.0, 78395.0,
$ 80725.0, 83102.0, 85530.0, 88005.0, 90526.0, 93105.0,
$ 95730.0, 98404.0, 101137.0, 103922.0, 106755.0, 109651.0,
$ 112601.0, 115606.0, 118669.0, 121791.0, 124982.0, 128241.0,
$ 131556.0, 134939.0/
i = min(98,max(1,iz))
at_kedge = dat(i)
return
end
c
double precision function at_l1edge (iz)
c L1 edge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 5.3, 8.0, 12.6, 18.0,
$ 37.3, 41.6, 45.0, 48.5, 63.5, 88.6,
$ 117.8, 149.7, 189.0, 230.9, 270.0, 326.3,
$ 378.6, 438.4, 498.0, 560.9, 626.7, 696.0,
$ 769.1, 844.6, 925.1, 1008.6, 1096.7, 1196.2,
$ 1299.0, 1414.6, 1527.0, 1652.0, 1782.0, 1921.0,
$ 2065.0, 2216.0, 2373.0, 2532.0, 2698.0, 2866.0,
$ 3043.0, 3224.0, 3412.0, 3604.0, 3806.0, 4018.0,
$ 4238.0, 4465.0, 4698.0, 4939.0, 5188.0, 5453.0,
$ 5714.0, 5989.0, 6266.0, 6548.0, 6835.0, 7126.0,
$ 7428.0, 7737.0, 8052.0, 8376.0, 8708.0, 9046.0,
$ 9394.0, 9751.0, 10116.0, 10486.0, 10870.0, 11271.0,
$ 11682.0, 12100.0, 12527.0, 12968.0, 13419.0, 13880.0,
$ 14353.0, 14839.0, 15347.0, 15861.0, 16388.0, 16939.0,
$ 17493.0, 18049.0, 18639.0, 19237.0, 19840.0, 20472.0,
$ 21105.0, 21757.0, 22427.0, 23104.0, 23808.0, 24526.0,
$ 25256.0, 26010.0/
i = min(98,max(1,iz))
at_l1edge = dat(i)
return
end
double precision function at_l2edge (iz)
c L2 edge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 3.0, 4.7, 7.2,
$ 17.5, 18.2, 19.9, 21.7, 30.4, 49.6,
$ 72.9, 99.8, 136.0, 163.6, 202.0, 250.6,
$ 297.3, 349.7, 403.6, 460.2, 519.8, 583.8,
$ 649.9, 719.9, 793.2, 870.0, 952.3, 1044.9,
$ 1143.2, 1248.1, 1359.1, 1474.3, 1596.0, 1730.9,
$ 1864.0, 2007.0, 2156.0, 2307.0, 2465.0, 2625.0,
$ 2793.0, 2967.0, 3146.0, 3330.0, 3524.0, 3727.0,
$ 3938.0, 4156.0, 4380.0, 4612.0, 4852.0, 5107.0,
$ 5359.0, 5624.0, 5891.0, 6164.0, 6440.0, 6722.0,
$ 7013.0, 7312.0, 7617.0, 7930.0, 8252.0, 8581.0,
$ 8918.0, 9264.0, 9617.0, 9978.0, 10349.0, 10739.0,
$ 11136.0, 11544.0, 11959.0, 12385.0, 12824.0, 13273.0,
$ 13734.0, 14209.0, 14698.0, 15200.0, 15711.0, 16244.0,
$ 16785.0, 17337.0, 17907.0, 18484.0, 19083.0, 19693.0,
$ 20314.0, 20948.0, 21600.0, 22266.0, 22952.0, 23651.0,
$ 24371.0, 25108.0/
i = min(98,max(1,iz))
at_l2edge = dat(i)
return
end
double precision function at_l3edge (iz)
c L3 edge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 3.0, 4.7, 7.2,
$ 17.5, 18.2, 19.9, 21.6, 30.5, 49.2,
$ 72.5, 99.2, 135.0, 162.5, 200.0, 248.4,
$ 294.6, 346.2, 398.7, 453.8, 512.1, 574.1,
$ 638.7, 706.8, 778.1, 852.7, 932.7, 1021.8,
$ 1116.4, 1217.0, 1323.6, 1433.9, 1550.0, 1678.4,
$ 1804.0, 1940.0, 2080.0, 2223.0, 2371.0, 2520.0,
$ 2677.0, 2838.0, 3004.0, 3173.0, 3351.0, 3538.0,
$ 3730.0, 3929.0, 4132.0, 4341.0, 4557.0, 4786.0,
$ 5012.0, 5247.0, 5483.0, 5723.0, 5964.0, 6208.0,
$ 6459.0, 6716.0, 6977.0, 7243.0, 7514.0, 7790.0,
$ 8071.0, 8358.0, 8648.0, 8944.0, 9244.0, 9561.0,
$ 9881.0, 10207.0, 10535.0, 10871.0, 11215.0, 11564.0,
$ 11919.0, 12284.0, 12658.0, 13035.0, 13419.0, 13814.0,
$ 14214.0, 14619.0, 15031.0, 15444.0, 15871.0, 16300.0,
$ 16733.0, 17166.0, 17610.0, 18057.0, 18510.0, 18970.0,
$ 19435.0, 19907.0/
i = min(98,max(1,iz))
at_l3edge = dat(i)
return
end
double precision function at_m1edge (iz)
c M1 edge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 2.0,
$ 4.0, 8.0, 12.0, 14.0, 18.0, 29.3,
$ 34.8, 44.3, 51.1, 58.7, 66.3, 74.1,
$ 82.3, 91.3, 101.0, 110.8, 122.5, 139.8,
$ 159.5, 180.1, 204.7, 229.6, 257.0, 292.8,
$ 326.7, 358.7, 392.0, 430.3, 466.6, 506.3,
$ 544.0, 586.1, 628.1, 671.6, 719.0, 772.0,
$ 827.2, 884.7, 940.0, 1006.0, 1072.0, 1148.7,
$ 1211.0, 1293.0, 1362.0, 1436.0, 1511.0, 1575.0,
$ 1650.0, 1723.0, 1800.0, 1881.0, 1968.0, 2047.0,
$ 2128.0, 2206.0, 2307.0, 2398.0, 2491.0, 2601.0,
$ 2708.0, 2820.0, 2932.0, 3049.0, 3174.0, 3296.0,
$ 3425.0, 3562.0, 3704.0, 3851.0, 3999.0, 4149.0,
$ 4317.0, 4482.0, 4652.0, 4822.0, 5002.0, 5182.0,
$ 5367.0, 5548.0, 5739.0, 5933.0, 6133.0, 6337.0,
$ 6545.0, 6761.0/
i = min(98,max(1,iz))
at_m1edge = dat(i)
return
end
double precision function at_m2edge (iz)
c M2 edge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0,
$ 2.0, 2.0, 7.0, 8.0, 10.0, 15.9,
$ 18.3, 25.4, 28.3, 32.6, 37.2, 42.2,
$ 47.2, 52.7, 58.9, 68.0, 77.3, 91.4,
$ 103.5, 124.9, 146.2, 166.5, 189.0, 222.2,
$ 248.7, 280.3, 310.6, 343.5, 376.1, 411.6,
$ 447.6, 483.3, 521.3, 559.9, 603.8, 652.6,
$ 703.2, 756.5, 812.7, 870.8, 931.0, 1002.1,
$ 1071.0, 1137.0, 1209.0, 1274.0, 1337.0, 1403.0,
$ 1471.4, 1541.0, 1614.0, 1688.0, 1768.0, 1842.0,
$ 1923.0, 2006.0, 2090.0, 2173.0, 2264.0, 2365.0,
$ 2469.0, 2575.0, 2682.0, 2792.0, 2909.0, 3027.0,
$ 3148.0, 3279.0, 3416.0, 3554.0, 3696.0, 3854.0,
$ 4008.0, 4159.0, 4327.0, 4490.0, 4656.0, 4830.0,
$ 5001.0, 5182.0, 5366.0, 5547.0, 5739.0, 5937.0,
$ 6138.0, 6345.0/
i = min(98,max(1,iz))
at_m2edge = dat(i)
return
end
double precision function at_m3edge (iz)
c M3 edge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0,
$ 2.0, 2.0, 6.0, 7.0, 10.0, 15.7,
$ 18.3, 25.4, 28.3, 32.6, 37.2, 42.2,
$ 47.2, 52.7, 59.9, 66.2, 75.1, 88.6,
$ 100.0, 120.8, 141.2, 160.7, 182.0, 214.4,
$ 239.1, 270.0, 298.8, 329.8, 360.6, 394.0,
$ 417.7, 461.5, 496.5, 532.3, 573.0, 618.4,
$ 665.3, 714.6, 766.4, 820.8, 875.0, 940.6,
$ 1003.0, 1063.0, 1128.0, 1187.0, 1242.0, 1297.0,
$ 1357.0, 1419.8, 1481.0, 1544.0, 1611.0, 1676.0,
$ 1741.0, 1812.0, 1885.0, 1950.0, 2024.0, 2107.0,
$ 2194.0, 2281.0, 2367.0, 2457.0, 2551.0, 2645.0,
$ 2743.0, 2847.0, 2957.0, 3066.0, 3177.0, 3302.0,
$ 3426.0, 3538.0, 3663.0, 3792.0, 3909.0, 4046.0,
$ 4174.0, 4303.0, 4435.0, 4563.0, 4698.0, 4838.0,
$ 4976.0, 5116.0/
i = min(98,max(1,iz))
at_m3edge = dat(i)
return
end
double precision function at_m4edge (iz)
c M4 edge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 2.0, 2.0, 2.0,
$ 2.0, 2.0, 3.0, 4.0, 5.0, 10.2,
$ 18.7, 29.8, 41.7, 55.5, 70.0, 95.0,
$ 113.0, 136.0, 157.7, 181.1, 205.0, 231.1,
$ 257.6, 284.2, 311.9, 340.5, 374.0, 411.9,
$ 451.4, 493.2, 537.5, 583.4, 630.8, 689.0,
$ 740.5, 795.7, 853.0, 902.4, 948.3, 1003.3,
$ 1052.0, 1110.9, 1158.6, 1221.9, 1276.9, 1333.0,
$ 1392.0, 1453.0, 1515.0, 1576.0, 1639.0, 1716.0,
$ 1793.0, 1872.0, 1949.0, 2031.0, 2116.0, 2202.0,
$ 2291.0, 2385.0, 2485.0, 2586.0, 2688.0, 2798.0,
$ 2909.0, 3022.0, 3136.0, 3248.0, 3370.0, 3491.0,
$ 3611.0, 3728.0, 3849.0, 3970.0, 4096.0, 4224.0,
$ 4353.0, 4484.0/
i = min(98,max(1,iz))
at_m4edge = dat(i)
return
end
double precision function at_m5edge (iz)
c M5 edge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 2.0, 2.0, 2.0,
$ 2.0, 2.0, 3.0, 4.0, 5.0, 10.1,
$ 18.7, 29.2, 41.7, 54.6, 69.0, 93.8,
$ 112.0, 134.2, 155.8, 178.8, 202.3, 227.9,
$ 253.9, 280.0, 307.2, 335.2, 368.3, 405.2,
$ 443.9, 484.9, 528.2, 573.0, 619.3, 676.4,
$ 726.6, 780.5, 836.0, 883.8, 928.8, 980.4,
$ 1027.0, 1083.4, 1127.5, 1189.6, 1241.1, 1292.0,
$ 1351.0, 1409.0, 1468.0, 1528.0, 1589.0, 1662.0,
$ 1735.0, 1809.0, 1883.0, 1960.0, 2040.0, 2122.0,
$ 2206.0, 2295.0, 2389.0, 2484.0, 2580.0, 2683.0,
$ 2787.0, 2892.0, 3000.0, 3105.0, 3219.0, 3332.0,
$ 3442.0, 3552.0, 3664.0, 3775.0, 3890.0, 4009.0,
$ 4127.0, 4247.0/
i = min(98,max(1,iz))
at_m5edge = dat(i)
return
end
double precision function at_n1edge (iz)
c N1 dge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 1.0, 5.0, 8.0, 12.0, 27.0, 27.5,
$ 30.5, 38.9, 43.8, 50.6, 56.4, 63.2,
$ 69.5, 75.0, 81.4, 87.1, 97.0, 109.8,
$ 122.9, 137.1, 153.2, 169.4, 186.0, 213.2,
$ 232.3, 253.5, 274.7, 291.0, 304.5, 319.2,
$ 331.0, 347.2, 360.0, 378.6, 396.0, 414.2,
$ 432.4, 449.8, 470.9, 480.5, 506.8, 538.0,
$ 563.4, 594.1, 625.4, 658.2, 691.1, 725.4,
$ 762.1, 802.2, 846.2, 891.8, 939.0, 995.0,
$ 1042.0, 1097.0, 1153.0, 1208.0, 1269.0, 1330.0,
$ 1387.0, 1439.0, 1501.0, 1559.0, 1620.0, 1684.0,
$ 1748.0, 1813.0/
i = min(98,max(1,iz))
at_n1edge = dat(i)
return
end
double precision function at_n2edge (iz)
c N2 dge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0,
$ 2.0, 3.0, 3.0, 3.0, 3.0, 14.1,
$ 16.3, 21.6, 24.4, 28.5, 32.6, 37.6,
$ 42.3, 46.3, 50.5, 55.7, 63.7, 63.9,
$ 73.5, 83.6, 95.6, 103.3, 123.0, 146.7,
$ 172.4, 192.0, 205.8, 223.2, 236.3, 243.3,
$ 242.0, 265.6, 284.0, 286.0, 322.4, 333.5,
$ 343.5, 366.2, 385.9, 388.7, 412.4, 438.2,
$ 463.4, 490.4, 518.7, 549.1, 577.8, 609.1,
$ 642.7, 680.2, 720.5, 761.9, 805.2, 851.0,
$ 886.0, 929.0, 980.0, 1058.0, 1080.0, 1168.0,
$ 1224.0, 1271.0, 1328.0, 1380.0, 1438.0, 1498.0,
$ 1558.0, 1620.0/
i = min(98,max(1,iz))
at_n2edge = dat(i)
return
end
double precision function at_n3edge (iz)
c N3 dge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 1.0,
$ 2.0, 3.0, 3.0, 3.0, 3.0, 14.1,
$ 15.3, 20.1, 23.1, 27.1, 30.8, 35.5,
$ 39.9, 43.2, 47.3, 50.9, 58.3, 63.9,
$ 73.5, 83.6, 95.6, 103.3, 123.0, 145.5,
$ 161.3, 178.6, 196.0, 206.5, 217.6, 224.6,
$ 242.0, 247.4, 257.0, 271.0, 284.1, 293.2,
$ 308.2, 320.2, 332.6, 339.7, 359.2, 380.7,
$ 400.9, 423.6, 446.8, 470.7, 495.8, 519.4,
$ 546.3, 576.6, 609.5, 643.5, 678.8, 705.0,
$ 740.0, 768.0, 810.0, 879.0, 890.0, 966.4,
$ 1007.0, 1043.0, 1085.0, 1123.0, 1165.0, 1207.0,
$ 1249.0, 1292.0/
i = min(98,max(1,iz))
at_n3edge = dat(i)
return
end
double precision function at_n4edge (iz)
c N4 dge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 2.0, 2.0, 4.0, 11.7,
$ 17.7, 24.9, 33.3, 41.9, 50.6, 69.5,
$ 79.8, 92.6, 105.3, 109.0, 115.1, 120.5,
$ 120.0, 129.0, 133.0, 142.6, 150.5, 153.6,
$ 160.0, 167.6, 175.5, 191.2, 206.1, 220.0,
$ 237.9, 255.9, 273.9, 293.1, 311.9, 331.6,
$ 353.2, 378.2, 405.7, 434.3, 464.0, 500.0,
$ 533.0, 567.0, 603.0, 636.0, 675.0, 712.1,
$ 743.0, 778.3, 816.0, 846.0, 880.0, 916.0,
$ 955.0, 991.0/
i = min(98,max(1,iz))
at_n4edge = dat(i)
return
end
double precision function at_n5edge (iz)
c N5 dge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 2.0, 2.0, 4.0, 10.7,
$ 16.9, 23.9, 32.1, 40.4, 48.9, 67.5,
$ 77.5, 89.9, 102.5, 109.0, 115.1, 120.5,
$ 120.0, 129.0, 127.7, 142.6, 150.5, 153.6,
$ 160.0, 167.6, 175.5, 182.4, 196.3, 211.5,
$ 226.4, 243.5, 260.5, 278.5, 296.3, 314.6,
$ 335.1, 358.8, 385.0, 412.2, 440.1, 473.0,
$ 507.0, 541.0, 577.0, 603.0, 639.0, 675.2,
$ 708.0, 736.2, 771.0, 798.0, 829.0, 862.0,
$ 898.0, 930.0/
i = min(98,max(1,iz))
at_n5edge = dat(i)
return
end
double precision function at_n6edge (iz)
c N6 dge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.1, 2.0, 1.5,
$ 4.0, 5.2, 6.0, 8.6, 7.7, 8.0,
$ 8.6, 4.7, 4.6, 2.5, 8.9, 15.9,
$ 23.5, 33.6, 42.9, 53.4, 63.8, 74.5,
$ 87.6, 104.0, 122.2, 141.7, 162.3, 184.0,
$ 210.0, 238.0, 268.0, 299.0, 319.0, 342.4,
$ 371.0, 388.2, 414.0, 436.0, 461.0, 484.0,
$ 511.0, 538.0/
i = min(98,max(1,iz))
at_n6edge = dat(i)
return
end
double precision function at_n7edge (iz)
c N7 dge energy atom number (iz). eV
integer iz, i
double precision dat(98)
data dat /
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
$ 0.0, 0.0, 0.0, 0.1, 2.0, 1.5,
$ 4.0, 5.2, 6.0, 8.6, 2.4, 4.3,
$ 5.2, 4.7, 4.6, 1.3, 7.5, 14.2,
$ 21.6, 31.4, 40.5, 50.7, 60.8, 71.2,
$ 83.9, 99.9, 117.8, 136.9, 157.0, 184.0,
$ 210.0, 238.0, 268.0, 299.0, 319.0, 333.1,
$ 360.0, 377.4, 403.0, 424.0, 446.0, 470.0,
$ 495.0, 520.0/
i = min(98,max(1,iz))
at_n7edge = dat(i)
return
end
double precision function at_kwidth(iz)
c K edge core width, eV
integer iz, i
double precision dat(98)
data dat /
$ 0.240, 0.240, 0.240, 0.240, 0.240, 0.240,
$ 0.240, 0.240, 0.240, 0.240, 0.300, 0.360,
$ 0.420, 0.480, 0.530, 0.590, 0.640, 0.680,
$ 0.740, 0.810, 0.860, 0.940, 1.010, 1.080,
$ 1.160, 1.250, 1.330, 1.440, 1.550, 1.670,
$ 1.820, 1.960, 2.140, 2.330, 2.520, 2.750,
$ 2.990, 3.250, 3.520, 3.840, 4.140, 4.520,
$ 4.910, 5.330, 5.770, 6.240, 6.750, 7.280,
$ 7.910, 8.490, 9.160, 9.890, 10.600, 11.400,
$ 12.300, 13.200, 14.100, 15.100, 16.200, 17.300,
$ 18.500, 19.700, 21.000, 22.300, 23.800, 25.200,
$ 26.800, 28.400, 30.100, 31.900, 33.700, 35.700,
$ 37.700, 39.900, 42.100, 44.400, 46.800, 49.300,
$ 52.000, 54.600, 57.400, 60.400, 63.400, 66.600,
$ 69.800, 73.300, 76.800, 80.400, 84.100, 88.000,
$ 91.900, 96.100, 96.100, 96.100, 96.100, 96.100,
$ 96.100, 96.100 /
i = min(98,max(1,iz))
at_kwidth = dat(i)
return
end
double precision function at_l1width(iz)
c L1 edge core width, eV
integer iz, i
double precision dat(98)
data dat /
$ 0.000, 0.000, 0.000, 0.000, 0.000, 0.000,
$ 0.000, 0.000, 0.000, 0.000, 0.200, 0.410,
$ 0.730, 1.030, 1.260, 1.490, 1.580, 1.630,
$ 1.920, 2.070, 2.210, 2.340, 2.410, 2.540,
$ 2.620, 2.760, 2.790, 2.890, 3.060, 3.280,
$ 3.380, 3.530, 3.790, 3.940, 4.110, 4.280,
$ 4.440, 4.670, 4.710, 4.780, 3.940, 4.250,
$ 4.360, 4.580, 4.730, 4.930, 4.880, 4.870,
$ 5.000, 2.970, 3.130, 3.320, 3.460, 3.640,
$ 3.780, 3.920, 4.060, 4.210, 4.340, 4.520,
$ 4.670, 4.800, 4.910, 5.050, 5.190, 5.250,
$ 5.330, 5.430, 5.470, 5.530, 5.540, 5.630,
$ 5.580, 5.610, 6.180, 7.250, 8.300, 9.390,
$ 10.500, 11.300, 12.000, 12.200, 12.400, 12.600,
$ 12.800, 13.100, 13.300, 13.400, 13.600, 13.700,
$ 14.300, 14.000, 14.000, 14.000, 14.000, 14.000,
$ 14.000, 14.000/
i = min(98,max(1,iz))
at_l1width = dat(i)
return
end
double precision function at_l2width(iz)
c L2 edge core width, eV
integer iz, i
double precision dat(98)
data dat /
$ 0.000, 0.000, 0.000, 0.000, 0.000, 0.000,
$ 0.000, 0.000, 0.000, 0.000, 0.000, 0.001,
$ 0.004, 0.015, 0.032, 0.054, 0.083, 0.126,
$ 0.152, 0.170, 0.190, 0.240, 0.260, 0.290,
$ 0.340, 0.370, 0.430, 0.520, 0.620, 0.720,
$ 0.830, 0.950, 1.030, 1.130, 1.210, 1.310,
$ 1.430, 1.540, 1.650, 1.780, 1.870, 1.970,
$ 2.080, 2.230, 2.350, 2.430, 2.570, 2.620,
$ 2.720, 2.840, 3.000, 3.120, 3.250, 3.400,
$ 3.510, 3.570, 3.680, 3.800, 3.890, 3.970,
$ 4.060, 4.150, 4.230, 4.320, 4.430, 4.550,
$ 4.660, 4.730, 4.790, 4.820, 4.920, 5.020,
$ 5.150, 5.330, 5.480, 5.590, 5.690, 5.860,
$ 6.000, 6.170, 6.320, 6.480, 6.670, 6.830,
$ 7.010, 7.200, 7.470, 7.680, 7.950, 8.180,
$ 8.750, 9.320, 9.320, 9.320, 9.320, 9.320,
$ 9.320, 9.320 /
i = min(98,max(1,iz))
at_l2width = dat(i)
return
end
double precision function at_l3width(iz)
c L3 edge core width, eV
integer iz, i
double precision dat(98)
data dat /
$ 0.000, 0.000, 0.000, 0.000, 0.000, 0.000,
$ 0.000, 0.000, 0.000, 0.000, 0.000, 0.001,
$ 0.004, 0.014, 0.033, 0.054, 0.087, 0.128,
$ 0.156, 0.170, 0.190, 0.220, 0.240, 0.270,
$ 0.320, 0.360, 0.430, 0.480, 0.560, 0.650,
$ 0.760, 0.820, 0.940, 1.000, 1.080, 1.170,
$ 1.270, 1.390, 1.500, 1.570, 1.660, 1.780,
$ 1.910, 2.000, 2.130, 2.250, 2.400, 2.500,
$ 2.650, 2.750, 2.870, 2.950, 3.080, 3.130,
$ 3.250, 3.320, 3.410, 3.480, 3.600, 3.650,
$ 3.750, 3.860, 3.910, 4.010, 4.120, 4.170,
$ 4.260, 4.350, 4.480, 4.600, 4.680, 4.800,
$ 4.880, 4.980, 5.040, 5.160, 5.250, 5.310,
$ 5.410, 5.500, 5.650, 5.810, 5.980, 6.130,
$ 6.290, 6.410, 6.650, 6.820, 6.980, 7.130,
$ 7.330, 7.430, 7.430, 7.430, 7.430, 7.430,
$ 7.430, 7.430 /
i = min(98,max(1,iz))
at_l3width = dat(i)
return
end
double precision function at_fluor_line(iz,line)
c
c return energy of fluorescence line
integer iz
character*(*) line, lt*8
double precision x, y, at_kedge, at_l1edge, at_l2edge
double precision at_l3edge, at_m2edge
double precision at_m3edge, at_m4edge, at_m5edge
double precision at_n1edge, at_n2edge, at_n3edge
double precision at_n4edge
lt = line
call lower(lt)
at_fluor_line = 0
c
if (lt(1:1) .eq. 'k') x = at_kedge(iz)
if (lt(1:1) .eq. 'l') x = at_l3edge(iz)
c
if (lt.eq.'kalpha' .or. lt.eq.'kalpha1') then
y = at_l3edge(iz)
elseif (lt.eq.'kbeta' .or. lt.eq.'kbeta1') then
y = at_m3edge(iz)
elseif (lt.eq.'lalpha' .or. lt.eq.'lalpha1') then
y = at_m5edge(iz)
elseif (lt.eq.'lbeta' .or. lt.eq.'lbeta1') then
x = at_l2edge(iz)
y = at_m4edge(iz)
elseif (lt.eq.'lgamma' .or. lt.eq.'lgamma1') then
x = at_l2edge(iz)
y = at_n4edge(iz)
elseif (lt.eq.'kalpha2') then
y = at_l2edge(iz)
elseif (lt.eq.'kalpha3') then
y = at_l1edge(iz)
elseif (lt.eq.'kbeta2') then
y = at_n3edge(iz)
elseif (lt.eq.'kbeta3') then
y = at_m2edge(iz)
elseif (lt.eq.'kbeta4') then
y = at_n4edge(iz)
elseif (lt.eq.'kbeta5') then
y = at_m4edge(iz)
elseif (lt.eq.'lalpha2') then
y = at_m4edge(iz)
elseif (lt.eq.'lbeta2') then
y = at_n4edge(iz)
elseif (lt.eq.'lbeta3') then
x = at_l1edge(iz)
y = at_m3edge(iz)
elseif (lt.eq.'lbeta4') then
x = at_l1edge(iz)
y = at_m2edge(iz)
elseif (lt.eq.'lbeta6') then
y = at_n1edge(iz)
elseif (lt.eq.'lgamma2') then
x = at_l1edge(iz)
y = at_n2edge(iz)
elseif (lt.eq.'lgamma3') then
x = at_l1edge(iz)
y = at_n3edge(iz)
endif
if (x.gt.0 .and. y.gt.0) at_fluor_line = x - y
return
end
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