ergo
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00001 /* Ergo, version 3.2, a program for linear scaling electronic structure 00002 * calculations. 00003 * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek. 00004 * 00005 * This program is free software: you can redistribute it and/or modify 00006 * it under the terms of the GNU General Public License as published by 00007 * the Free Software Foundation, either version 3 of the License, or 00008 * (at your option) any later version. 00009 * 00010 * This program is distributed in the hope that it will be useful, 00011 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00012 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00013 * GNU General Public License for more details. 00014 * 00015 * You should have received a copy of the GNU General Public License 00016 * along with this program. If not, see <http://www.gnu.org/licenses/>. 00017 * 00018 * Primary academic reference: 00019 * KohnâSham Density Functional Theory Electronic Structure Calculations 00020 * with Linearly Scaling Computational Time and Memory Usage, 00021 * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek, 00022 * J. Chem. Theory Comput. 7, 340 (2011), 00023 * <http://dx.doi.org/10.1021/ct100611z> 00024 * 00025 * For further information about Ergo, see <http://www.ergoscf.org>. 00026 */ 00027 00028 /* This file belongs to the template_lapack part of the Ergo source 00029 * code. The source files in the template_lapack directory are modified 00030 * versions of files originally distributed as CLAPACK, see the 00031 * Copyright/license notice in the file template_lapack/COPYING. 00032 */ 00033 00034 00035 #ifndef TEMPLATE_LAPACK_LARUV_HEADER 00036 #define TEMPLATE_LAPACK_LARUV_HEADER 00037 00038 00039 template<class Treal> 00040 int dlaruv_(integer *iseed, const integer *n, Treal *x) 00041 { 00042 /* -- LAPACK auxiliary routine (version 3.0) -- 00043 Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., 00044 Courant Institute, Argonne National Lab, and Rice University 00045 October 31, 1992 00046 00047 00048 Purpose 00049 ======= 00050 00051 DLARUV returns a vector of n random real numbers from a uniform (0,1) 00052 distribution (n <= 128). 00053 00054 This is an auxiliary routine called by DLARNV and ZLARNV. 00055 00056 Arguments 00057 ========= 00058 00059 ISEED (input/output) INTEGER array, dimension (4) 00060 On entry, the seed of the random number generator; the array 00061 elements must be between 0 and 4095, and ISEED(4) must be 00062 odd. 00063 On exit, the seed is updated. 00064 00065 N (input) INTEGER 00066 The number of random numbers to be generated. N <= 128. 00067 00068 X (output) DOUBLE PRECISION array, dimension (N) 00069 The generated random numbers. 00070 00071 Further Details 00072 =============== 00073 00074 This routine uses a multiplicative congruential method with modulus 00075 2**48 and multiplier 33952834046453 (see G.S.Fishman, 00076 'Multiplicative congruential random number generators with modulus 00077 2**b: an exhaustive analysis for b = 32 and a partial analysis for 00078 b = 48', Math. Comp. 189, pp 331-344, 1990). 00079 00080 48-bit integers are stored in 4 integer array elements with 12 bits 00081 per element. Hence the routine is portable across machines with 00082 integers of 32 bits or more. 00083 00084 ===================================================================== 00085 00086 Parameter adjustments */ 00087 /* Initialized data */ 00088 integer mm[512] /* was [128][4] */ = { 494,2637,255,2008,1253, 00089 3344,4084,1739,3143,3468,688,1657,1238,3166,1292,3422,1270,2016, 00090 154,2862,697,1706,491,931,1444,444,3577,3944,2184,1661,3482,657, 00091 3023,3618,1267,1828,164,3798,3087,2400,2870,3876,1905,1593,1797, 00092 1234,3460,328,2861,1950,617,2070,3331,769,1558,2412,2800,189,287, 00093 2045,1227,2838,209,2770,3654,3993,192,2253,3491,2889,2857,2094, 00094 1818,688,1407,634,3231,815,3524,1914,516,164,303,2144,3480,119, 00095 3357,837,2826,2332,2089,3780,1700,3712,150,2000,3375,1621,3090, 00096 3765,1149,3146,33,3082,2741,359,3316,1749,185,2784,2202,2199,1364, 00097 1244,2020,3160,2785,2772,1217,1822,1245,2252,3904,2774,997,2573, 00098 1148,545,322,789,1440,752,2859,123,1848,643,2405,2638,2344,46, 00099 3814,913,3649,339,3808,822,2832,3078,3633,2970,637,2249,2081,4019, 00100 1478,242,481,2075,4058,622,3376,812,234,641,4005,1122,3135,2640, 00101 2302,40,1832,2247,2034,2637,1287,1691,496,1597,2394,2584,1843,336, 00102 1472,2407,433,2096,1761,2810,566,442,41,1238,1086,603,840,3168, 00103 1499,1084,3438,2408,1589,2391,288,26,512,1456,171,1677,2657,2270, 00104 2587,2961,1970,1817,676,1410,3723,2803,3185,184,663,499,3784,1631, 00105 1925,3912,1398,1349,1441,2224,2411,1907,3192,2786,382,37,759,2948, 00106 1862,3802,2423,2051,2295,1332,1832,2405,3638,3661,327,3660,716, 00107 1842,3987,1368,1848,2366,2508,3754,1766,3572,2893,307,1297,3966, 00108 758,2598,3406,2922,1038,2934,2091,2451,1580,1958,2055,1507,1078, 00109 3273,17,854,2916,3971,2889,3831,2621,1541,893,736,3992,787,2125, 00110 2364,2460,257,1574,3912,1216,3248,3401,2124,2762,149,2245,166,466, 00111 4018,1399,190,2879,153,2320,18,712,2159,2318,2091,3443,1510,449, 00112 1956,2201,3137,3399,1321,2271,3667,2703,629,2365,2431,1113,3922, 00113 2554,184,2099,3228,4012,1921,3452,3901,572,3309,3171,817,3039, 00114 1696,1256,3715,2077,3019,1497,1101,717,51,981,1978,1813,3881,76, 00115 3846,3694,1682,124,1660,3997,479,1141,886,3514,1301,3604,1888, 00116 1836,1990,2058,692,1194,20,3285,2046,2107,3508,3525,3801,2549, 00117 1145,2253,305,3301,1065,3133,2913,3285,1241,1197,3729,2501,1673, 00118 541,2753,949,2361,1165,4081,2725,3305,3069,3617,3733,409,2157, 00119 1361,3973,1865,2525,1409,3445,3577,77,3761,2149,1449,3005,225,85, 00120 3673,3117,3089,1349,2057,413,65,1845,697,3085,3441,1573,3689,2941, 00121 929,533,2841,4077,721,2821,2249,2397,2817,245,1913,1997,3121,997, 00122 1833,2877,1633,981,2009,941,2449,197,2441,285,1473,2741,3129,909, 00123 2801,421,4073,2813,2337,1429,1177,1901,81,1669,2633,2269,129,1141, 00124 249,3917,2481,3941,2217,2749,3041,1877,345,2861,1809,3141,2825, 00125 157,2881,3637,1465,2829,2161,3365,361,2685,3745,2325,3609,3821, 00126 3537,517,3017,2141,1537 }; 00127 /* System generated locals */ 00128 integer i__1; 00129 /* Local variables */ 00130 integer i__, i1, i2, i3, i4, it1, it2, it3, it4; 00131 #define mm_ref(a_1,a_2) mm[(a_2)*128 + a_1 - 129] 00132 00133 --iseed; 00134 --x; 00135 00136 /* Initialization added by Elias to get rid of compiler warnings. */ 00137 it1 = it2 = it3 = it4 = 0; 00138 /* Function Body */ 00139 00140 i1 = iseed[1]; 00141 i2 = iseed[2]; 00142 i3 = iseed[3]; 00143 i4 = iseed[4]; 00144 00145 i__1 = minMACRO(*n,128); 00146 for (i__ = 1; i__ <= i__1; ++i__) { 00147 00148 /* Multiply the seed by i-th power of the multiplier modulo 2**48 */ 00149 00150 it4 = i4 * mm_ref(i__, 4); 00151 it3 = it4 / 4096; 00152 it4 -= it3 << 12; 00153 it3 = it3 + i3 * mm_ref(i__, 4) + i4 * mm_ref(i__, 3); 00154 it2 = it3 / 4096; 00155 it3 -= it2 << 12; 00156 it2 = it2 + i2 * mm_ref(i__, 4) + i3 * mm_ref(i__, 3) + i4 * mm_ref( 00157 i__, 2); 00158 it1 = it2 / 4096; 00159 it2 -= it1 << 12; 00160 it1 = it1 + i1 * mm_ref(i__, 4) + i2 * mm_ref(i__, 3) + i3 * mm_ref( 00161 i__, 2) + i4 * mm_ref(i__, 1); 00162 it1 %= 4096; 00163 00164 /* Convert 48-bit integer to a real number in the interval (0,1) */ 00165 00166 x[i__] = ((Treal) it1 + ((Treal) it2 + ((Treal) it3 + ( 00167 Treal) it4 * 2.44140625e-4) * 2.44140625e-4) * 00168 2.44140625e-4) * 2.44140625e-4; 00169 /* L10: */ 00170 } 00171 00172 /* Return final value of seed */ 00173 00174 iseed[1] = it1; 00175 iseed[2] = it2; 00176 iseed[3] = it3; 00177 iseed[4] = it4; 00178 return 0; 00179 00180 /* End of DLARUV */ 00181 00182 } /* dlaruv_ */ 00183 00184 #undef mm_ref 00185 00186 00187 #endif