HANDE ================================================================ Compiled on Feb 3 2016 at 08:06:46 Compiled using pintsize.(optimised) VCS BASE repository version: 790c756dc82071bb0797ec17a383ee93d5e773ce Hostname: localhost Working directory: /home/james/projects/hande.work/documentation/manual/tutorials/calcs/fciqmc Started running on 03/02/2016 at 08:11:06 Calculation UUID: 3bda4b7e-5050-4154-b1b0-4d272cd6af87. Preprocessor settings: DISABLE_HDF5 not defined. HDF5 enabled. DISABLE_LANCZOS defined. Lanczos disabled. DISABLE_UUID not defined. UUID enabled. PARALLEL not defined. MPI parallelization disabled. SINGLE_PRECISION not defined. Double precision used throughout. USE_POPCNT not defined. Internal POPCNT procedure used. DET_SIZE = 32. POP_SIZE = 32. ================================================================ Input options ------------- hubbard = hubbard_k { lattice = { { 3, 3 }, { 3, -3 }, }, electrons = 18, ms = 0, U = 1.3, t = 1, sym = 1, } hilbert_space { sys = hubbard, hilbert = { nattempts = 100000, ncycles = 30, } } ------------- 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) 1 -4.00000000 2 ( 0, 0) -1 -4.00000000 3 ( 0, -1) 1 -2.00000000 4 ( 0, -1) -1 -2.00000000 5 ( -1, 0) 1 -2.00000000 6 ( -1, 0) -1 -2.00000000 7 ( 1, 0) 1 -2.00000000 8 ( 1, 0) -1 -2.00000000 9 ( 0, 1) 1 -2.00000000 10 ( 0, 1) -1 -2.00000000 11 ( -1, -1) 1 -1.00000000 12 ( -1, -1) -1 -1.00000000 13 ( 1, -1) 1 -1.00000000 14 ( 1, -1) -1 -1.00000000 15 ( -1, 1) 1 -1.00000000 16 ( -1, 1) -1 -1.00000000 17 ( 1, 1) 1 -1.00000000 18 ( 1, 1) -1 -1.00000000 19 ( 1, -2) 1 1.00000000 20 ( 1, -2) -1 1.00000000 21 ( 2, -1) 1 1.00000000 22 ( 2, -1) -1 1.00000000 23 ( 2, 1) 1 1.00000000 24 ( 2, 1) -1 1.00000000 25 ( 1, 2) 1 1.00000000 26 ( 1, 2) -1 1.00000000 27 ( 0, -2) 1 2.00000000 28 ( 0, -2) -1 2.00000000 29 ( -2, 0) 1 2.00000000 30 ( -2, 0) -1 2.00000000 31 ( 2, 0) 1 2.00000000 32 ( 2, 0) -1 2.00000000 33 ( 0, 2) 1 2.00000000 34 ( 0, 2) -1 2.00000000 35 ( 3, 0) 1 4.00000000 36 ( 3, 0) -1 4.00000000 Number of electrons: 18 Number of basis functions: 36 Bit-length of integers used to store determinant bit-strings: 32 Number of integers used to store determinant bit-strings: 2 Symmetry information -------------------- The table below gives the label and inverse of each wavevector. Index k-point Inverse 1 ( 0, 0) 1 2 ( 0, -1) 5 3 ( -1, 0) 4 4 ( 1, 0) 3 5 ( 0, 1) 2 6 ( -1, -1) 9 7 ( 1, -1) 8 8 ( -1, 1) 7 9 ( 1, 1) 6 10 ( 1, -2) 11 11 ( 2, -1) 10 12 ( 2, 1) 13 13 ( 1, 2) 12 14 ( 0, -2) 17 15 ( -2, 0) 16 16 ( 2, 0) 15 17 ( 0, 2) 14 18 ( 3, 0) 18 The matrix below gives the result of k_i+k_j to within a reciprocal lattice vector. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2 14 6 7 1 12 10 3 4 15 8 16 9 18 13 11 5 17 3 6 15 1 8 13 2 10 5 14 7 9 17 12 18 4 11 16 4 7 1 16 9 2 11 5 12 8 17 14 6 10 3 18 13 15 5 1 8 9 17 3 4 11 13 7 16 6 15 2 10 12 18 14 6 12 13 2 3 9 14 15 1 18 10 4 5 16 17 7 8 11 7 10 2 11 4 14 8 1 16 3 5 18 12 15 6 17 9 13 8 3 10 5 11 15 1 7 17 2 4 13 18 6 14 9 16 12 9 4 5 12 13 1 16 17 6 11 18 2 3 7 8 14 15 10 10 15 14 8 7 18 3 2 11 6 1 17 16 13 12 5 4 9 11 8 7 17 16 10 5 4 18 1 9 15 14 3 2 13 12 6 12 16 9 14 6 4 18 13 2 17 15 7 1 11 5 10 3 8 13 9 17 6 15 5 12 18 3 16 14 1 8 4 11 2 10 7 14 18 12 10 2 16 15 6 7 13 3 11 4 17 9 8 1 5 15 13 18 3 10 17 6 14 8 12 2 5 11 9 16 1 7 4 16 11 4 18 12 7 17 9 14 5 13 10 2 8 1 15 6 3 17 5 11 13 18 8 9 16 15 4 12 3 10 1 7 6 14 2 18 17 16 15 14 11 13 12 10 9 6 8 7 5 4 3 2 1 Hilbert space ------------- -- Start JSON block -- { "system": { "nbasis": 36, "nel": 18, "nvirt": 18, "Ms": 0, "nalpha": 9, "nbeta": 9, "nvirt_alpha": 9, "nvirt_beta": 9, "nsym": 18, "sym0": 1, "sym_max": 18, "nsym_tot": 18, "sym0_tot": 1, "sym_max_tot": 18, "symmetry": 1, "max_number_excitations": 18, "chem_pot": "nan", "lattice": { "ndim": 2, "nsites": 18, "lattice": [[ 3, 3],[ 3, -3]] }, "hubbard": { "U": 1.30000000, "t": 1.00000000, "ktwist": [0.00000000,0.00000000] } }, "ex_level": 18, "nattempts": 100000, "ncycles": 30, "occ_list": [], "rng_seed": -2018952370 } -- End JSON block -- Symmetry of reference determinant: ( 0, 0) space size: estimate of the Hilbert space size from a single iteration. mean: running estimate of the mean of the Hilbert space size. std. err.: running estimate of the standard error in the estimate of the mean. # iterations space size mean std. err. 1 1.320241E+08 1.320241E+08 NaN 2 1.302748E+08 1.311494E+08 8.746446E+05 3 1.305821E+08 1.309603E+08 5.392259E+05 4 1.313385E+08 1.310549E+08 3.928399E+05 5 1.324259E+08 1.313291E+08 4.096176E+05 6 1.324496E+08 1.315158E+08 3.830571E+05 7 1.310076E+08 1.314432E+08 3.317841E+05 8 1.346244E+08 1.318409E+08 4.905915E+05 9 1.302275E+08 1.316616E+08 4.683276E+05 10 1.309367E+08 1.315891E+08 4.251115E+05 11 1.284546E+08 1.313041E+08 4.786050E+05 12 1.321423E+08 1.313740E+08 4.424518E+05 13 1.292819E+08 1.312131E+08 4.376571E+05 14 1.300384E+08 1.311292E+08 4.137880E+05 15 1.305112E+08 1.310880E+08 3.874125E+05 16 1.302039E+08 1.310327E+08 3.665797E+05 17 1.306057E+08 1.310076E+08 3.452565E+05 18 1.319768E+08 1.310614E+08 3.299342E+05 19 1.311021E+08 1.310636E+08 3.120939E+05 20 1.313385E+08 1.310773E+08 2.963973E+05 21 1.319059E+08 1.311168E+08 2.846774E+05 22 1.312440E+08 1.311226E+08 2.714908E+05 23 1.304875E+08 1.310949E+08 2.608836E+05 24 1.313622E+08 1.311061E+08 2.500251E+05 25 1.281236E+08 1.309868E+08 2.678500E+05 26 1.330878E+08 1.310676E+08 2.697314E+05 27 1.318822E+08 1.310978E+08 2.612969E+05 28 1.350971E+08 1.312406E+08 2.894841E+05 29 1.314567E+08 1.312480E+08 2.794229E+05 30 1.316458E+08 1.312613E+08 2.702737E+05 Monte-Carlo estimate of size of space is: 1.312613E+08 +/- 2.702737E+05 ================================================================ Finished running on 03/02/2016 at 08:11:11 Wall time (seconds): 4.61 CPU time (per processor, seconds): 4.58 ================================================================