HANDE ================================================================ Compiled on Mar 21 2016 at 19:13:39 Compiled using cuc3.intel13.mpi.(optimised) VCS BASE repository version: d8211eb317e354755be157df381fd8ad291afaaf Hostname: hylleraas Working directory: /home/fm813/projects/hande/documentation/manual/tutorials/calcs/canonical_estimates Started running on 21/03/2016 at 19:19:51 Calculation UUID: 71e445ad-6deb-4f6d-9fd2-5b0240340c48. Preprocessor settings: DISABLE_HDF5 not defined. HDF5 enabled. DISABLE_LANCZOS defined. Lanczos disabled. DISABLE_UUID not defined. UUID enabled. PARALLEL defined. MPI parallelization enabled. DISABLE_SCALAPACK not defined. ScaLAPACK enabled. SINGLE_PRECISION not defined. Double precision used throughout. USE_POPCNT not defined. Internal POPCNT procedure used. DET_SIZE = 32. POP_SIZE = 32. ================================================================ Input options ------------- sys = ueg { nel = 7, ms = 7, dim = 3, cutoff = 10, rs = 1, } canonical_estimates { sys = sys, canonical_estimates = { beta = 1, nattempts = 10000, ncycles = 1000, fermi_temperature = true, }, } ------------- Basis functions --------------- Spin given in units of 1/2. k-points given in terms of the reciprocal lattice vectors of the crystal cell. index k-point ms 1 ( 0, 0, 0) 1 0.00000000E+00 2 ( 0, 0, 0) -1 0.00000000E+00 3 ( 0, 0, -1) 1 2.07589464E+00 4 ( 0, 0, -1) -1 2.07589464E+00 5 ( 0, -1, 0) 1 2.07589464E+00 6 ( 0, -1, 0) -1 2.07589464E+00 7 ( -1, 0, 0) 1 2.07589464E+00 8 ( -1, 0, 0) -1 2.07589464E+00 9 ( 1, 0, 0) 1 2.07589464E+00 10 ( 1, 0, 0) -1 2.07589464E+00 11 ( 0, 1, 0) 1 2.07589464E+00 12 ( 0, 1, 0) -1 2.07589464E+00 13 ( 0, 0, 1) 1 2.07589464E+00 14 ( 0, 0, 1) -1 2.07589464E+00 15 ( 0, -1, -1) 1 4.15178929E+00 16 ( 0, -1, -1) -1 4.15178929E+00 17 ( -1, 0, -1) 1 4.15178929E+00 18 ( -1, 0, -1) -1 4.15178929E+00 19 ( 1, 0, -1) 1 4.15178929E+00 20 ( 1, 0, -1) -1 4.15178929E+00 21 ( 0, 1, -1) 1 4.15178929E+00 22 ( 0, 1, -1) -1 4.15178929E+00 23 ( -1, -1, 0) 1 4.15178929E+00 24 ( -1, -1, 0) -1 4.15178929E+00 25 ( 1, -1, 0) 1 4.15178929E+00 26 ( 1, -1, 0) -1 4.15178929E+00 27 ( -1, 1, 0) 1 4.15178929E+00 28 ( -1, 1, 0) -1 4.15178929E+00 29 ( 1, 1, 0) 1 4.15178929E+00 30 ( 1, 1, 0) -1 4.15178929E+00 31 ( 0, -1, 1) 1 4.15178929E+00 32 ( 0, -1, 1) -1 4.15178929E+00 33 ( -1, 0, 1) 1 4.15178929E+00 34 ( -1, 0, 1) -1 4.15178929E+00 35 ( 1, 0, 1) 1 4.15178929E+00 36 ( 1, 0, 1) -1 4.15178929E+00 37 ( 0, 1, 1) 1 4.15178929E+00 38 ( 0, 1, 1) -1 4.15178929E+00 39 ( -1, -1, -1) 1 6.22768393E+00 40 ( -1, -1, -1) -1 6.22768393E+00 41 ( 1, -1, -1) 1 6.22768393E+00 42 ( 1, -1, -1) -1 6.22768393E+00 43 ( -1, 1, -1) 1 6.22768393E+00 44 ( -1, 1, -1) -1 6.22768393E+00 45 ( 1, 1, -1) 1 6.22768393E+00 46 ( 1, 1, -1) -1 6.22768393E+00 47 ( -1, -1, 1) 1 6.22768393E+00 48 ( -1, -1, 1) -1 6.22768393E+00 49 ( 1, -1, 1) 1 6.22768393E+00 50 ( 1, -1, 1) -1 6.22768393E+00 51 ( -1, 1, 1) 1 6.22768393E+00 52 ( -1, 1, 1) -1 6.22768393E+00 53 ( 1, 1, 1) 1 6.22768393E+00 54 ( 1, 1, 1) -1 6.22768393E+00 55 ( 0, 0, -2) 1 8.30357857E+00 56 ( 0, 0, -2) -1 8.30357857E+00 57 ( 0, -2, 0) 1 8.30357857E+00 58 ( 0, -2, 0) -1 8.30357857E+00 59 ( -2, 0, 0) 1 8.30357857E+00 60 ( -2, 0, 0) -1 8.30357857E+00 61 ( 2, 0, 0) 1 8.30357857E+00 62 ( 2, 0, 0) -1 8.30357857E+00 63 ( 0, 2, 0) 1 8.30357857E+00 64 ( 0, 2, 0) -1 8.30357857E+00 65 ( 0, 0, 2) 1 8.30357857E+00 66 ( 0, 0, 2) -1 8.30357857E+00 67 ( 0, -1, -2) 1 1.03794732E+01 68 ( 0, -1, -2) -1 1.03794732E+01 69 ( -1, 0, -2) 1 1.03794732E+01 70 ( -1, 0, -2) -1 1.03794732E+01 71 ( 1, 0, -2) 1 1.03794732E+01 72 ( 1, 0, -2) -1 1.03794732E+01 73 ( 0, 1, -2) 1 1.03794732E+01 74 ( 0, 1, -2) -1 1.03794732E+01 75 ( 0, -2, -1) 1 1.03794732E+01 76 ( 0, -2, -1) -1 1.03794732E+01 77 ( -2, 0, -1) 1 1.03794732E+01 78 ( -2, 0, -1) -1 1.03794732E+01 79 ( 2, 0, -1) 1 1.03794732E+01 80 ( 2, 0, -1) -1 1.03794732E+01 81 ( 0, 2, -1) 1 1.03794732E+01 82 ( 0, 2, -1) -1 1.03794732E+01 83 ( -1, -2, 0) 1 1.03794732E+01 84 ( -1, -2, 0) -1 1.03794732E+01 85 ( 1, -2, 0) 1 1.03794732E+01 86 ( 1, -2, 0) -1 1.03794732E+01 87 ( -2, -1, 0) 1 1.03794732E+01 88 ( -2, -1, 0) -1 1.03794732E+01 89 ( 2, -1, 0) 1 1.03794732E+01 90 ( 2, -1, 0) -1 1.03794732E+01 91 ( -2, 1, 0) 1 1.03794732E+01 92 ( -2, 1, 0) -1 1.03794732E+01 93 ( 2, 1, 0) 1 1.03794732E+01 94 ( 2, 1, 0) -1 1.03794732E+01 95 ( -1, 2, 0) 1 1.03794732E+01 96 ( -1, 2, 0) -1 1.03794732E+01 97 ( 1, 2, 0) 1 1.03794732E+01 98 ( 1, 2, 0) -1 1.03794732E+01 99 ( 0, -2, 1) 1 1.03794732E+01 100 ( 0, -2, 1) -1 1.03794732E+01 101 ( -2, 0, 1) 1 1.03794732E+01 102 ( -2, 0, 1) -1 1.03794732E+01 103 ( 2, 0, 1) 1 1.03794732E+01 104 ( 2, 0, 1) -1 1.03794732E+01 105 ( 0, 2, 1) 1 1.03794732E+01 106 ( 0, 2, 1) -1 1.03794732E+01 107 ( 0, -1, 2) 1 1.03794732E+01 108 ( 0, -1, 2) -1 1.03794732E+01 109 ( -1, 0, 2) 1 1.03794732E+01 110 ( -1, 0, 2) -1 1.03794732E+01 111 ( 1, 0, 2) 1 1.03794732E+01 112 ( 1, 0, 2) -1 1.03794732E+01 113 ( 0, 1, 2) 1 1.03794732E+01 114 ( 0, 1, 2) -1 1.03794732E+01 115 ( -1, -1, -2) 1 1.24553679E+01 116 ( -1, -1, -2) -1 1.24553679E+01 117 ( 1, -1, -2) 1 1.24553679E+01 118 ( 1, -1, -2) -1 1.24553679E+01 119 ( -1, 1, -2) 1 1.24553679E+01 120 ( -1, 1, -2) -1 1.24553679E+01 121 ( 1, 1, -2) 1 1.24553679E+01 122 ( 1, 1, -2) -1 1.24553679E+01 123 ( -1, -2, -1) 1 1.24553679E+01 124 ( -1, -2, -1) -1 1.24553679E+01 125 ( 1, -2, -1) 1 1.24553679E+01 126 ( 1, -2, -1) -1 1.24553679E+01 127 ( -2, -1, -1) 1 1.24553679E+01 128 ( -2, -1, -1) -1 1.24553679E+01 129 ( 2, -1, -1) 1 1.24553679E+01 130 ( 2, -1, -1) -1 1.24553679E+01 131 ( -2, 1, -1) 1 1.24553679E+01 132 ( -2, 1, -1) -1 1.24553679E+01 133 ( 2, 1, -1) 1 1.24553679E+01 134 ( 2, 1, -1) -1 1.24553679E+01 135 ( -1, 2, -1) 1 1.24553679E+01 136 ( -1, 2, -1) -1 1.24553679E+01 137 ( 1, 2, -1) 1 1.24553679E+01 138 ( 1, 2, -1) -1 1.24553679E+01 139 ( -1, -2, 1) 1 1.24553679E+01 140 ( -1, -2, 1) -1 1.24553679E+01 141 ( 1, -2, 1) 1 1.24553679E+01 142 ( 1, -2, 1) -1 1.24553679E+01 143 ( -2, -1, 1) 1 1.24553679E+01 144 ( -2, -1, 1) -1 1.24553679E+01 145 ( 2, -1, 1) 1 1.24553679E+01 146 ( 2, -1, 1) -1 1.24553679E+01 147 ( -2, 1, 1) 1 1.24553679E+01 148 ( -2, 1, 1) -1 1.24553679E+01 149 ( 2, 1, 1) 1 1.24553679E+01 150 ( 2, 1, 1) -1 1.24553679E+01 151 ( -1, 2, 1) 1 1.24553679E+01 152 ( -1, 2, 1) -1 1.24553679E+01 153 ( 1, 2, 1) 1 1.24553679E+01 154 ( 1, 2, 1) -1 1.24553679E+01 155 ( -1, -1, 2) 1 1.24553679E+01 156 ( -1, -1, 2) -1 1.24553679E+01 157 ( 1, -1, 2) 1 1.24553679E+01 158 ( 1, -1, 2) -1 1.24553679E+01 159 ( -1, 1, 2) 1 1.24553679E+01 160 ( -1, 1, 2) -1 1.24553679E+01 161 ( 1, 1, 2) 1 1.24553679E+01 162 ( 1, 1, 2) -1 1.24553679E+01 163 ( 0, -2, -2) 1 1.66071571E+01 164 ( 0, -2, -2) -1 1.66071571E+01 165 ( -2, 0, -2) 1 1.66071571E+01 166 ( -2, 0, -2) -1 1.66071571E+01 167 ( 2, 0, -2) 1 1.66071571E+01 168 ( 2, 0, -2) -1 1.66071571E+01 169 ( 0, 2, -2) 1 1.66071571E+01 170 ( 0, 2, -2) -1 1.66071571E+01 171 ( -2, -2, 0) 1 1.66071571E+01 172 ( -2, -2, 0) -1 1.66071571E+01 173 ( 2, -2, 0) 1 1.66071571E+01 174 ( 2, -2, 0) -1 1.66071571E+01 175 ( -2, 2, 0) 1 1.66071571E+01 176 ( -2, 2, 0) -1 1.66071571E+01 177 ( 2, 2, 0) 1 1.66071571E+01 178 ( 2, 2, 0) -1 1.66071571E+01 179 ( 0, -2, 2) 1 1.66071571E+01 180 ( 0, -2, 2) -1 1.66071571E+01 181 ( -2, 0, 2) 1 1.66071571E+01 182 ( -2, 0, 2) -1 1.66071571E+01 183 ( 2, 0, 2) 1 1.66071571E+01 184 ( 2, 0, 2) -1 1.66071571E+01 185 ( 0, 2, 2) 1 1.66071571E+01 186 ( 0, 2, 2) -1 1.66071571E+01 187 ( 0, 0, -3) 1 1.86830518E+01 188 ( 0, 0, -3) -1 1.86830518E+01 189 ( -1, -2, -2) 1 1.86830518E+01 190 ( -1, -2, -2) -1 1.86830518E+01 191 ( 1, -2, -2) 1 1.86830518E+01 192 ( 1, -2, -2) -1 1.86830518E+01 193 ( -2, -1, -2) 1 1.86830518E+01 194 ( -2, -1, -2) -1 1.86830518E+01 195 ( 2, -1, -2) 1 1.86830518E+01 196 ( 2, -1, -2) -1 1.86830518E+01 197 ( -2, 1, -2) 1 1.86830518E+01 198 ( -2, 1, -2) -1 1.86830518E+01 199 ( 2, 1, -2) 1 1.86830518E+01 200 ( 2, 1, -2) -1 1.86830518E+01 201 ( -1, 2, -2) 1 1.86830518E+01 202 ( -1, 2, -2) -1 1.86830518E+01 203 ( 1, 2, -2) 1 1.86830518E+01 204 ( 1, 2, -2) -1 1.86830518E+01 205 ( -2, -2, -1) 1 1.86830518E+01 206 ( -2, -2, -1) -1 1.86830518E+01 207 ( 2, -2, -1) 1 1.86830518E+01 208 ( 2, -2, -1) -1 1.86830518E+01 209 ( -2, 2, -1) 1 1.86830518E+01 210 ( -2, 2, -1) -1 1.86830518E+01 211 ( 2, 2, -1) 1 1.86830518E+01 212 ( 2, 2, -1) -1 1.86830518E+01 213 ( 0, -3, 0) 1 1.86830518E+01 214 ( 0, -3, 0) -1 1.86830518E+01 215 ( -3, 0, 0) 1 1.86830518E+01 216 ( -3, 0, 0) -1 1.86830518E+01 217 ( 3, 0, 0) 1 1.86830518E+01 218 ( 3, 0, 0) -1 1.86830518E+01 219 ( 0, 3, 0) 1 1.86830518E+01 220 ( 0, 3, 0) -1 1.86830518E+01 221 ( -2, -2, 1) 1 1.86830518E+01 222 ( -2, -2, 1) -1 1.86830518E+01 223 ( 2, -2, 1) 1 1.86830518E+01 224 ( 2, -2, 1) -1 1.86830518E+01 225 ( -2, 2, 1) 1 1.86830518E+01 226 ( -2, 2, 1) -1 1.86830518E+01 227 ( 2, 2, 1) 1 1.86830518E+01 228 ( 2, 2, 1) -1 1.86830518E+01 229 ( -1, -2, 2) 1 1.86830518E+01 230 ( -1, -2, 2) -1 1.86830518E+01 231 ( 1, -2, 2) 1 1.86830518E+01 232 ( 1, -2, 2) -1 1.86830518E+01 233 ( -2, -1, 2) 1 1.86830518E+01 234 ( -2, -1, 2) -1 1.86830518E+01 235 ( 2, -1, 2) 1 1.86830518E+01 236 ( 2, -1, 2) -1 1.86830518E+01 237 ( -2, 1, 2) 1 1.86830518E+01 238 ( -2, 1, 2) -1 1.86830518E+01 239 ( 2, 1, 2) 1 1.86830518E+01 240 ( 2, 1, 2) -1 1.86830518E+01 241 ( -1, 2, 2) 1 1.86830518E+01 242 ( -1, 2, 2) -1 1.86830518E+01 243 ( 1, 2, 2) 1 1.86830518E+01 244 ( 1, 2, 2) -1 1.86830518E+01 245 ( 0, 0, 3) 1 1.86830518E+01 246 ( 0, 0, 3) -1 1.86830518E+01 247 ( 0, -1, -3) 1 2.07589464E+01 248 ( 0, -1, -3) -1 2.07589464E+01 249 ( -1, 0, -3) 1 2.07589464E+01 250 ( -1, 0, -3) -1 2.07589464E+01 251 ( 1, 0, -3) 1 2.07589464E+01 252 ( 1, 0, -3) -1 2.07589464E+01 253 ( 0, 1, -3) 1 2.07589464E+01 254 ( 0, 1, -3) -1 2.07589464E+01 255 ( 0, -3, -1) 1 2.07589464E+01 256 ( 0, -3, -1) -1 2.07589464E+01 257 ( -3, 0, -1) 1 2.07589464E+01 258 ( -3, 0, -1) -1 2.07589464E+01 259 ( 3, 0, -1) 1 2.07589464E+01 260 ( 3, 0, -1) -1 2.07589464E+01 261 ( 0, 3, -1) 1 2.07589464E+01 262 ( 0, 3, -1) -1 2.07589464E+01 263 ( -1, -3, 0) 1 2.07589464E+01 264 ( -1, -3, 0) -1 2.07589464E+01 265 ( 1, -3, 0) 1 2.07589464E+01 266 ( 1, -3, 0) -1 2.07589464E+01 267 ( -3, -1, 0) 1 2.07589464E+01 268 ( -3, -1, 0) -1 2.07589464E+01 269 ( 3, -1, 0) 1 2.07589464E+01 270 ( 3, -1, 0) -1 2.07589464E+01 271 ( -3, 1, 0) 1 2.07589464E+01 272 ( -3, 1, 0) -1 2.07589464E+01 273 ( 3, 1, 0) 1 2.07589464E+01 274 ( 3, 1, 0) -1 2.07589464E+01 275 ( -1, 3, 0) 1 2.07589464E+01 276 ( -1, 3, 0) -1 2.07589464E+01 277 ( 1, 3, 0) 1 2.07589464E+01 278 ( 1, 3, 0) -1 2.07589464E+01 279 ( 0, -3, 1) 1 2.07589464E+01 280 ( 0, -3, 1) -1 2.07589464E+01 281 ( -3, 0, 1) 1 2.07589464E+01 282 ( -3, 0, 1) -1 2.07589464E+01 283 ( 3, 0, 1) 1 2.07589464E+01 284 ( 3, 0, 1) -1 2.07589464E+01 285 ( 0, 3, 1) 1 2.07589464E+01 286 ( 0, 3, 1) -1 2.07589464E+01 287 ( 0, -1, 3) 1 2.07589464E+01 288 ( 0, -1, 3) -1 2.07589464E+01 289 ( -1, 0, 3) 1 2.07589464E+01 290 ( -1, 0, 3) -1 2.07589464E+01 291 ( 1, 0, 3) 1 2.07589464E+01 292 ( 1, 0, 3) -1 2.07589464E+01 293 ( 0, 1, 3) 1 2.07589464E+01 294 ( 0, 1, 3) -1 2.07589464E+01 295 ( -1, -1, -3) 1 2.28348411E+01 296 ( -1, -1, -3) -1 2.28348411E+01 297 ( 1, -1, -3) 1 2.28348411E+01 298 ( 1, -1, -3) -1 2.28348411E+01 299 ( -1, 1, -3) 1 2.28348411E+01 300 ( -1, 1, -3) -1 2.28348411E+01 301 ( 1, 1, -3) 1 2.28348411E+01 302 ( 1, 1, -3) -1 2.28348411E+01 303 ( -1, -3, -1) 1 2.28348411E+01 304 ( -1, -3, -1) -1 2.28348411E+01 305 ( 1, -3, -1) 1 2.28348411E+01 306 ( 1, -3, -1) -1 2.28348411E+01 307 ( -3, -1, -1) 1 2.28348411E+01 308 ( -3, -1, -1) -1 2.28348411E+01 309 ( 3, -1, -1) 1 2.28348411E+01 310 ( 3, -1, -1) -1 2.28348411E+01 311 ( -3, 1, -1) 1 2.28348411E+01 312 ( -3, 1, -1) -1 2.28348411E+01 313 ( 3, 1, -1) 1 2.28348411E+01 314 ( 3, 1, -1) -1 2.28348411E+01 315 ( -1, 3, -1) 1 2.28348411E+01 316 ( -1, 3, -1) -1 2.28348411E+01 317 ( 1, 3, -1) 1 2.28348411E+01 318 ( 1, 3, -1) -1 2.28348411E+01 319 ( -1, -3, 1) 1 2.28348411E+01 320 ( -1, -3, 1) -1 2.28348411E+01 321 ( 1, -3, 1) 1 2.28348411E+01 322 ( 1, -3, 1) -1 2.28348411E+01 323 ( -3, -1, 1) 1 2.28348411E+01 324 ( -3, -1, 1) -1 2.28348411E+01 325 ( 3, -1, 1) 1 2.28348411E+01 326 ( 3, -1, 1) -1 2.28348411E+01 327 ( -3, 1, 1) 1 2.28348411E+01 328 ( -3, 1, 1) -1 2.28348411E+01 329 ( 3, 1, 1) 1 2.28348411E+01 330 ( 3, 1, 1) -1 2.28348411E+01 331 ( -1, 3, 1) 1 2.28348411E+01 332 ( -1, 3, 1) -1 2.28348411E+01 333 ( 1, 3, 1) 1 2.28348411E+01 334 ( 1, 3, 1) -1 2.28348411E+01 335 ( -1, -1, 3) 1 2.28348411E+01 336 ( -1, -1, 3) -1 2.28348411E+01 337 ( 1, -1, 3) 1 2.28348411E+01 338 ( 1, -1, 3) -1 2.28348411E+01 339 ( -1, 1, 3) 1 2.28348411E+01 340 ( -1, 1, 3) -1 2.28348411E+01 341 ( 1, 1, 3) 1 2.28348411E+01 342 ( 1, 1, 3) -1 2.28348411E+01 343 ( -2, -2, -2) 1 2.49107357E+01 344 ( -2, -2, -2) -1 2.49107357E+01 345 ( 2, 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4.15178929E+01 759 ( -2, 4, 0) 1 4.15178929E+01 760 ( -2, 4, 0) -1 4.15178929E+01 761 ( 2, 4, 0) 1 4.15178929E+01 762 ( 2, 4, 0) -1 4.15178929E+01 763 ( 0, -4, 2) 1 4.15178929E+01 764 ( 0, -4, 2) -1 4.15178929E+01 765 ( -4, 0, 2) 1 4.15178929E+01 766 ( -4, 0, 2) -1 4.15178929E+01 767 ( 4, 0, 2) 1 4.15178929E+01 768 ( 4, 0, 2) -1 4.15178929E+01 769 ( 0, 4, 2) 1 4.15178929E+01 770 ( 0, 4, 2) -1 4.15178929E+01 771 ( 0, -2, 4) 1 4.15178929E+01 772 ( 0, -2, 4) -1 4.15178929E+01 773 ( -2, 0, 4) 1 4.15178929E+01 774 ( -2, 0, 4) -1 4.15178929E+01 775 ( 2, 0, 4) 1 4.15178929E+01 776 ( 2, 0, 4) -1 4.15178929E+01 777 ( 0, 2, 4) 1 4.15178929E+01 778 ( 0, 2, 4) -1 4.15178929E+01 Number of electrons: 7 Number of basis functions: 778 Bit-length of integers used to store determinant bit-strings: 32 Number of integers used to store determinant bit-strings: 25 Canonical energy ---------------- -- Start JSON block -- { "system": { "nbasis": 778, "nel": 7, "nvirt": 771, "Ms": 7, "nalpha": 7, "nbeta": 0, "nvirt_alpha": 382, "nvirt_beta": 389, "nsym": 389, "sym0": 1, "sym_max": 389, "nsym_tot": 389, "sym0_tot": 1, "sym_max_tot": 389, "symmetry": 0, "max_number_excitations": 7, "ueg": { "r_s": 1.00000000, "ecutoff": 10.00000000, "k_fermi": 2.41798793, "E_fermi": 2.92333282, "ktwist": [0.00000000,0.00000000,0.00000000], "L": [3.08362968,3.08362968,3.08362968] } }, "all_spin_sectors": false, "beta": 1.00000000, "fermi_temperature": true, "nattempts": 10000, "free_energy_corr": -23.59064607, "ncycles": 1000, "chem_pot": -0.06502143, "rng_seed": 2000769833 } -- End JSON block -- _0: Estimate for kinetic energy in non-interacting ensemble i.e. 1/Z_0 Tr(\rho_0 T). _0: Estimate for potential energy in non-interacting ensemble energy i.e. 1/Z_0 Tr(\rho_0 V). Tr(T\rho_HF): Estimate for numerator of "Hartree-Fock" kinetic energy. Tr(V\rho_HF): Estimate for numerator of "Hartree-Fock" potential energy. Tr(\rho_HF): Estimate for denominator of "Hatree-Fock" energy i.e. Z_HF. N_ACC/N_ATT: Ratio of number of generated N particle states to number of attempts. Also Estimate for Z_GC(N)/Z_GC. # iterations _0 _0 Tr(T\rho_HF) Tr(V\rho_HF) Tr(\rho_HF) N_ACC/N_ATT 1 3.4332976833E+01 -7.9760057071E-01 2.8420688090E+01 -6.7898917262E-01 8.3911991033E-01 1.6460000000E-01 2 3.4152471206E+01 -8.0436764028E-01 2.8342445285E+01 -6.8612188126E-01 8.4104489903E-01 1.6330000000E-01 3 3.4336835095E+01 -8.0366598987E-01 2.8472633081E+01 -6.8569786522E-01 8.4089219354E-01 1.6200000000E-01 4 3.4083037709E+01 -8.0516536324E-01 2.8286054802E+01 -6.8708650510E-01 8.4128964114E-01 1.6990000000E-01 5 3.4313614986E+01 -8.0232295868E-01 2.8471605743E+01 -6.8362196660E-01 8.4041140728E-01 1.6410000000E-01 6 3.4049317846E+01 -8.0400715911E-01 2.8235933978E+01 -6.8611087505E-01 8.4099659986E-01 1.6980000000E-01 7 3.4394156677E+01 -7.9837265480E-01 2.8479212504E+01 -6.7975232628E-01 8.3932992265E-01 1.7190000000E-01 8 3.4119955937E+01 -8.0298729600E-01 2.8291170374E+01 -6.8496764163E-01 8.4069511580E-01 1.6710000000E-01 9 3.4115319115E+01 -7.9866431211E-01 2.8243162448E+01 -6.8058516587E-01 8.3949307690E-01 1.6220000000E-01 10 3.4413472066E+01 -7.9498113076E-01 2.8456531213E+01 -6.7616744002E-01 8.3836481231E-01 1.6740000000E-01 11 3.4298053403E+01 -8.0048564070E-01 2.8416769356E+01 -6.8240510060E-01 8.3999662744E-01 1.6320000000E-01 12 3.4239890366E+01 -8.0816447448E-01 2.8448550151E+01 -6.9084644676E-01 8.4223213348E-01 1.6780000000E-01 13 3.4419108048E+01 -8.0124408387E-01 2.8524900861E+01 -6.8277534580E-01 8.4014674283E-01 1.6610000000E-01 14 3.4290566808E+01 -8.0038814660E-01 2.8424193457E+01 -6.8201611511E-01 8.3992350224E-01 1.6800000000E-01 15 3.3907553506E+01 -8.0800008223E-01 2.8151032493E+01 -6.9063407731E-01 8.4217964319E-01 1.6290000000E-01 16 3.4031713379E+01 -8.0932970703E-01 2.8273799087E+01 -6.9234846370E-01 8.4260520433E-01 1.6660000000E-01 17 3.4420577392E+01 -7.9577356521E-01 2.8475741375E+01 -6.7710776918E-01 8.3860627030E-01 1.7020000000E-01 18 3.4253494326E+01 -7.9862089820E-01 2.8362452053E+01 -6.7966717784E-01 8.3935057776E-01 1.6840000000E-01 19 3.4159878864E+01 -8.0385913717E-01 2.8359263117E+01 -6.8530145629E-01 8.4085718632E-01 1.7190000000E-01 20 3.4583654429E+01 -8.0374496549E-01 2.8683504970E+01 -6.8564997478E-01 8.4089408707E-01 1.6600000000E-01 21 3.3938260739E+01 -8.0518163846E-01 2.8151386168E+01 -6.8758725790E-01 8.4136753798E-01 1.6660000000E-01 22 3.4292558388E+01 -8.0136221276E-01 2.8421829510E+01 -6.8281873548E-01 8.4016962356E-01 1.7000000000E-01 23 3.4355738927E+01 -7.9819309111E-01 2.8454618711E+01 -6.7936488905E-01 8.3925053873E-01 1.6350000000E-01 24 3.4385763525E+01 -7.9705785910E-01 2.8473458627E+01 -6.7779134285E-01 8.3887100194E-01 1.7260000000E-01 25 3.4135439018E+01 -7.9979137686E-01 2.8282789536E+01 -6.8130329492E-01 8.3974171804E-01 1.6970000000E-01 26 3.4221545536E+01 -7.9971976907E-01 2.8354943890E+01 -6.8155520081E-01 8.3977037077E-01 1.6220000000E-01 27 3.4136127644E+01 -8.0232830881E-01 2.8286591121E+01 -6.8467334923E-01 8.4056908768E-01 1.7160000000E-01 28 3.4112943869E+01 -8.0100135864E-01 2.8285430801E+01 -6.8234256027E-01 8.4005263433E-01 1.7210000000E-01 29 3.4324562545E+01 -7.9999994398E-01 2.8429117943E+01 -6.8192810060E-01 8.3986323091E-01 1.6940000000E-01 30 3.3879418424E+01 -8.0749891019E-01 2.8148618682E+01 -6.8930962961E-01 8.4191738816E-01 1.7260000000E-01 31 3.4541032711E+01 -7.9986862622E-01 2.8610772131E+01 -6.8155098083E-01 8.3978992647E-01 1.6570000000E-01 32 3.4081798023E+01 -8.0289934740E-01 2.8282959871E+01 -6.8444650411E-01 8.4060771208E-01 1.7110000000E-01 33 3.4117953578E+01 -7.9960305714E-01 2.8272789254E+01 -6.8082069260E-01 8.3964714003E-01 1.6770000000E-01 34 3.4684487780E+01 -7.9359340023E-01 2.8685613080E+01 -6.7423083971E-01 8.3789893020E-01 1.7170000000E-01 35 3.4060901427E+01 -8.0190105788E-01 2.8239873532E+01 -6.8356710512E-01 8.4034902430E-01 1.7140000000E-01 36 3.4153380597E+01 -8.0360670921E-01 2.8323736145E+01 -6.8616279216E-01 8.4095184523E-01 1.7110000000E-01 37 3.4176021407E+01 -8.0514267662E-01 2.8341997472E+01 -6.8777914873E-01 8.4139047948E-01 1.7290000000E-01 38 3.4856512633E+01 -7.9272066924E-01 2.8807652800E+01 -6.7366670317E-01 8.3770412760E-01 1.7040000000E-01 39 3.4001329290E+01 -8.0444635662E-01 2.8197271891E+01 -6.8692764206E-01 8.4117415051E-01 1.6380000000E-01 40 3.4279932355E+01 -8.0166561046E-01 2.8428909759E+01 -6.8293932847E-01 8.4022550479E-01 1.7630000000E-01 41 3.4641885256E+01 -7.9363870843E-01 2.8628640678E+01 -6.7480290551E-01 8.3799037949E-01 1.6490000000E-01 42 3.4057568982E+01 -8.0587996460E-01 2.8287190263E+01 -6.8777706356E-01 8.4148393608E-01 1.6740000000E-01 43 3.4093398529E+01 -8.0735484114E-01 2.8319743712E+01 -6.8935649190E-01 8.4190709122E-01 1.6530000000E-01 44 3.4014597797E+01 -8.0721894686E-01 2.8242689415E+01 -6.8954224998E-01 8.4191811301E-01 1.6290000000E-01 45 3.4531962359E+01 -8.0087290774E-01 2.8621047138E+01 -6.8322118537E-01 8.4016646379E-01 1.7330000000E-01 46 3.4152682202E+01 -8.0526552393E-01 2.8346600622E+01 -6.8707537042E-01 8.4130145940E-01 1.6990000000E-01 47 3.4075670817E+01 -8.0057645036E-01 2.8234260168E+01 -6.8224126117E-01 8.3998366827E-01 1.6340000000E-01 48 3.4582661153E+01 -7.9108938063E-01 2.8582112000E+01 -6.7157847687E-01 8.3718552413E-01 1.6430000000E-01 49 3.4516290217E+01 -7.9621416459E-01 2.8555987740E+01 -6.7733242814E-01 8.3869717468E-01 1.7140000000E-01 50 3.4630362279E+01 -7.8723617932E-01 2.8543028385E+01 -6.6834966709E-01 8.3621363603E-01 1.7020000000E-01 51 3.4415358690E+01 -7.9642998060E-01 2.8479613257E+01 -6.7771994700E-01 8.3877935722E-01 1.6610000000E-01 52 3.4208812652E+01 -8.0269276798E-01 2.8359385142E+01 -6.8479929504E-01 8.4063300847E-01 1.7200000000E-01 53 3.4035296362E+01 -8.0800772882E-01 2.8250438588E+01 -6.9056072552E-01 8.4217135902E-01 1.7270000000E-01 54 3.3914526665E+01 -8.0491320328E-01 2.8145478305E+01 -6.8683187011E-01 8.4121885501E-01 1.6780000000E-01 55 3.4193678080E+01 -8.0192571003E-01 2.8370035316E+01 -6.8276073650E-01 8.4023246839E-01 1.6300000000E-01 56 3.4139304827E+01 -8.0459895855E-01 2.8331121002E+01 -6.8629706085E-01 8.4110083130E-01 1.6540000000E-01 57 3.4525536099E+01 -7.9308574452E-01 2.8546131613E+01 -6.7374489232E-01 8.3776249372E-01 1.6750000000E-01 58 3.3830904423E+01 -8.0745586269E-01 2.8101845890E+01 -6.8956509941E-01 8.4195164689E-01 1.6800000000E-01 59 3.4384247504E+01 -8.0104190748E-01 2.8482306660E+01 -6.8304863701E-01 8.4016377416E-01 1.6200000000E-01 60 3.4120845067E+01 -8.0151571239E-01 2.8276140279E+01 -6.8353484292E-01 8.4029662565E-01 1.7060000000E-01 61 3.4301227092E+01 -8.0321962760E-01 2.8461950923E+01 -6.8473735520E-01 8.4069228214E-01 1.7170000000E-01 62 3.4144489576E+01 -8.0234452829E-01 2.8316080958E+01 -6.8377179445E-01 8.4043670241E-01 1.6180000000E-01 63 3.4521686234E+01 -7.9568106110E-01 2.8571520909E+01 -6.7690596978E-01 8.3856332269E-01 1.6450000000E-01 64 3.4039758785E+01 -8.0285096604E-01 2.8237025399E+01 -6.8398268105E-01 8.4053258148E-01 1.6900000000E-01 65 3.4325969161E+01 -8.0147337806E-01 2.8439470890E+01 -6.8323574262E-01 8.4024525353E-01 1.7180000000E-01 66 3.4181478956E+01 -8.0277008987E-01 2.8327054246E+01 -6.8443517098E-01 8.4058938037E-01 1.7450000000E-01 67 3.4446163857E+01 -7.9638605586E-01 2.8514674265E+01 -6.7729997849E-01 8.3871294829E-01 1.6380000000E-01 68 3.4328418691E+01 -8.0051384497E-01 2.8451077244E+01 -6.8232555995E-01 8.3998782882E-01 1.6900000000E-01 69 3.4108755186E+01 -8.0534703412E-01 2.8302203742E+01 -6.8778998360E-01 8.4141821845E-01 1.6780000000E-01 70 3.4201073477E+01 -8.0015296999E-01 2.8356699301E+01 -6.8121192043E-01 8.3977516358E-01 1.6830000000E-01 71 3.4096099143E+01 -8.0319815519E-01 2.8267777077E+01 -6.8522278618E-01 8.4076127480E-01 1.6550000000E-01 72 3.4187742253E+01 -8.0484926543E-01 2.8380512254E+01 -6.8650893033E-01 8.4116305163E-01 1.6570000000E-01 73 3.4332288852E+01 -7.9858480129E-01 2.8452150165E+01 -6.7937773856E-01 8.3930131221E-01 1.7250000000E-01 74 3.4214177346E+01 -8.0176280467E-01 2.8362363203E+01 -6.8342797479E-01 8.4031093261E-01 1.7170000000E-01 75 3.4438838528E+01 -7.9961439922E-01 2.8537741996E+01 -6.8092221792E-01 8.3966370876E-01 1.7190000000E-01 76 3.4139713105E+01 -8.0184215159E-01 2.8321881586E+01 -6.8286783859E-01 8.4023739355E-01 1.6600000000E-01 77 3.4359937689E+01 -8.0331033136E-01 2.8503457980E+01 -6.8523921346E-01 8.4077737549E-01 1.6580000000E-01 78 3.4322034392E+01 -7.9846673088E-01 2.8419714648E+01 -6.7989841148E-01 8.3936445604E-01 1.6810000000E-01 79 3.4347718930E+01 -7.9666502231E-01 2.8421474343E+01 -6.7818881244E-01 8.3888004586E-01 1.7180000000E-01 80 3.3843754750E+01 -8.0479300926E-01 2.8090038366E+01 -6.8667877849E-01 8.4118152602E-01 1.6490000000E-01 81 3.4309452142E+01 -8.0015519374E-01 2.8433866381E+01 -6.8169356893E-01 8.3984661207E-01 1.7060000000E-01 82 3.4401229064E+01 -7.9747508949E-01 2.8482773048E+01 -6.7840335854E-01 8.3901657778E-01 1.7210000000E-01 83 3.4108836162E+01 -8.0541804822E-01 2.8288940131E+01 -6.8756080573E-01 8.4139369636E-01 1.6500000000E-01 84 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================================================================ Finished running on 21/03/2016 at 19:20:00 Wall time (seconds): 9.26 CPU time (per processor, seconds): 9.25 ================================================================