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ternaus / quest-qmc

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Global moves are not accepted for the square lattice at beta = 36, U = -8. #28

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
I start simulation with input file that input file. And 0 global moves are done.
[1] It is always a error in updating of the green function. 
 [a] Is it a bug?
 [b] Or may be beta = 36 at U = -8 can not be obtained for the square lattice? This is strange, because it somehow works for the Lieb lattice.

[2] Again, huge negative specific heat. But this was already reported in 
https://code.google.com/p/quest-qmc/issues/detail?id=9

Geometry file:

#NDIM
2 
#PRIM
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
#SUPER
6 0 
0 6
#ORB
s0  0.0d0  0.0d0  0.0d0 
#HAMILT          tup  tdn   U
0 0 1.0 0.0 0.0  1.0  1.0  0.0 
0 0 0.0 1.0 0.0  1.0  1.0  0.0
0 0 0.0 0.0 0.0  0.0  0.0  -8.0
#SYMM
d  0.0d0 0.0d0 0.0d0 1.0d0 0.0d0 0.d0
d  0.0d0 0.0d0 0.0d0 0.0d0 1.0d0 0.d0
c4 0.0d0 0.0d0 0.0d0 0.0d0 0.0d0 1.d0
#PHASE
 1 1
-1 1
s0 0.0 0.0 0.0  1.0
s0 0.0 1.0 0.0 -1.0
#BONDS   
0 0  0.0  0.0  0.0 # 1
0 0  1.0  0.0  0.0 # 2 -2
0 0  1.0  1.0  0.0 # 3 -3
0 0  0.0  1.0  0.0 # 4 -4
0 0 -1.0  1.0  0.0 # 5 -5
#PAIR     
           1     2    -2    3    -3     4     -4     5    -5
s-wave    1.0   0.0   0.0  0.0   0.0   0.0    0.0   0.0   0.0
s*-wave   0.0   1.0   1.0  0.0   0.0   1.0    1.0   0.0   0.0
s**-wave  0.0   0.0   0.0  1.0   1.0   0.0    0.0   1.0   1.0
d-wave    0.0   1.0   1.0  0.0   0.0  -1.0   -1.0   0.0   0.0
d*-wave   0.0   0.0   0.0  1.0   1.0   0.0    0.0  -1.0  -1.0
#END

Input file:
# ==========================
# files
# ==========================
ofile = ../results/square_1391818390.14
gfile = square_t1_u-8_nx6_ny6.geom
#=======================
# Hubbard Model
#=======================
mu_up = 0.0
mu_dn = 0.0
L = 360
dtau = 0.1
HSF = -1
bcond = 0.0, 0.0, 0.0
#=======================
# Metropolis Algorithm
#=======================
nwarm = 1000
npass = 50000
ntry = 2
tausk = 1
tdm = 0
#=======================
# Measurements
#=======================
nbin = 5
nhist = 1
seed = 1125383
#=======================
# Numerical
#=======================
north = 5
nwrap = 15
fixwrap = 1
errrate = 0.001
difflim = 0.001

Output:
----
General Geometry - Free Format                                                 

                          U :           -8.000000
                       t_up :            1.000000
                       t_dn :            1.000000
                      mu_up :            0.000000
                      mu_dn :            0.000000
             Time slice - L :          360
            Number of sites :           36
                       dtau :            0.100000
                       beta :           36.000000
     Number of warmup sweep :         1000
Number of measurement sweep :        50000
   Frequency of measurement :            1
                Random seed :      1125383
 Frequency of recomputing G :           15
Global move number of sites :            2
               Accept count :           35
               Reject count :           64
    Approximate accept rate :            0.353535
                      gamma :            0.000000
   Global move accept count :            0
   Global move reject count :       102000
    Global move accept rate :            0.000000
           Type of matrix B : Dense MatB  
         Type of matrix HSF : discrete
 Sign of equal time measurements:
                   Avg sign :   0.10000000E+01 +-  0.00000000E+00
                Avg up sign :   0.68000000E-03 +-  0.42776629E-02
                Avg dn sign :   0.68000000E-03 +-  0.42776629E-02
============================================================================
 Equal time measurements:
          Up spin occupancy :   0.50000000E+00 +-  0.00000000E+00
        Down spin occupancy :   0.50000000E+00 +-  0.00000000E+00
             <U*N_up*N_dn>  :  -0.36021164E+01 +-  0.84852501E-03
             Kinetic energy :  -0.99097473E+00 +-  0.85769866E-03
               Total Energy :  -0.45930912E+01 +-  0.46071845E-03
                    Density :   0.10000000E+01 +-  0.00000000E+00
                Chi_thermal :   0.18662400E+06 +-  0.46200899E-09
              Specific heat :  -0.96880576E+06 +-  0.39305524E+03
  XX Ferro structure factor :  -0.38950340E-18 +-  0.40603884E-18
  ZZ Ferro structure factor :  -0.30351080E-18 +-  0.54032948E-18
     XX AF structure factor :   0.17743643E+00 +-  0.13451423E-03
  Root Mean Square of XX AF :   0.18538538E+00 +-  0.13830523E-03
     ZZ AF structure factor :   0.17743643E+00 +-  0.13451423E-03
  Root Mean Square of ZZ AF :   0.18538538E+00 +-  0.13830523E-03
============================================================================
 Mean Equal time Green's function:
  0  0  0.0000  0.0000  0.0000  0.50000000E+00 +-  0.00000000E+00
  0  0  1.0000  0.0000  0.0000 -0.12387184E+00 +-  0.10721233E-03
  0  0  2.0000  0.0000  0.0000  0.14376559E-03 +-  0.15403612E-03
  0  0  3.0000  0.0000  0.0000  0.39315412E-02 +-  0.11751245E-03
  0  0  1.0000  1.0000  0.0000 -0.94445851E-05 +-  0.13154296E-03
  0  0  2.0000  1.0000  0.0000  0.13275834E-01 +-  0.82577453E-04
  0  0  3.0000  1.0000  0.0000  0.82321345E-04 +-  0.93854251E-04
  0  0  2.0000  2.0000  0.0000 -0.46736629E-05 +-  0.12663677E-03
  0  0  3.0000  2.0000  0.0000 -0.43833984E-02 +-  0.15000146E-03
  0  0  3.0000  3.0000  0.0000  0.84905828E-04 +-  0.99857694E-04
============================================================================
 Up Equal time Green's function:
  0  0  0.0000  0.0000  0.0000  0.50000000E+00 +-  0.00000000E+00
  0  0  1.0000  0.0000  0.0000 -0.12387184E+00 +-  0.10721233E-03
  0  0  2.0000  0.0000  0.0000  0.14376559E-03 +-  0.15403612E-03
  0  0  3.0000  0.0000  0.0000  0.39315412E-02 +-  0.11751245E-03
  0  0  1.0000  1.0000  0.0000 -0.94445851E-05 +-  0.13154296E-03
  0  0  2.0000  1.0000  0.0000  0.13275834E-01 +-  0.82577453E-04
  0  0  3.0000  1.0000  0.0000  0.82321345E-04 +-  0.93854251E-04
  0  0  2.0000  2.0000  0.0000 -0.46736629E-05 +-  0.12663677E-03
  0  0  3.0000  2.0000  0.0000 -0.43833984E-02 +-  0.15000146E-03
  0  0  3.0000  3.0000  0.0000  0.84905828E-04 +-  0.99857694E-04
============================================================================
 Down Equal time Green's function:
  0  0  0.0000  0.0000  0.0000  0.50000000E+00 +-  0.00000000E+00
  0  0  1.0000  0.0000  0.0000 -0.12387184E+00 +-  0.10721233E-03
  0  0  2.0000  0.0000  0.0000  0.14376559E-03 +-  0.15403612E-03
  0  0  3.0000  0.0000  0.0000  0.39315412E-02 +-  0.11751245E-03
  0  0  1.0000  1.0000  0.0000 -0.94445851E-05 +-  0.13154296E-03
  0  0  2.0000  1.0000  0.0000  0.13275834E-01 +-  0.82577453E-04
  0  0  3.0000  1.0000  0.0000  0.82321345E-04 +-  0.93854251E-04
  0  0  2.0000  2.0000  0.0000 -0.46736629E-05 +-  0.12663677E-03
  0  0  3.0000  2.0000  0.0000 -0.43833984E-02 +-  0.15000146E-03
  0  0  3.0000  3.0000  0.0000  0.84905828E-04 +-  0.99857694E-04
===========================================================================
----

Part of the logfile:
----
Detected Geometry Free Format.
 ================================================================
 Basic real space geometry info

 Crystal atomic basis
  0     0.0000000     0.0000000     0.0000000

 Basis cell vectors
     1.0000000     0.0000000     0.0000000
     0.0000000     1.0000000     0.0000000
     0.0000000     0.0000000  1000.0000000

 Supercell vectors (fractionary unit)
    6    0    0
    0    6    0
    0    0    1

 Super-Lattice vectors (cartesian)
     6.0000000     0.0000000     0.0000000
     0.0000000     6.0000000     0.0000000
     0.0000000     0.0000000  1000.0000000

 ================================================================
 Real space lattice

 Number of orbitals in primitive cell:            1
 Total number of orbitals:                       36
 index  label   type       X           Y         Z   
  0 s0    0       0.00000       0.00000       0.00000
  1 s0    0       1.00000       0.00000       0.00000
  2 s0    0       2.00000       0.00000       0.00000
  3 s0    0       3.00000       0.00000       0.00000
  4 s0    0       4.00000       0.00000       0.00000
  5 s0    0       5.00000       0.00000       0.00000
  6 s0    0       0.00000       1.00000       0.00000
  7 s0    0       1.00000       1.00000       0.00000
  8 s0    0       2.00000       1.00000       0.00000
  9 s0    0       3.00000       1.00000       0.00000
 10 s0    0       4.00000       1.00000       0.00000
 11 s0    0       5.00000       1.00000       0.00000
 12 s0    0       0.00000       2.00000       0.00000
 13 s0    0       1.00000       2.00000       0.00000
 14 s0    0       2.00000       2.00000       0.00000
 15 s0    0       3.00000       2.00000       0.00000
 16 s0    0       4.00000       2.00000       0.00000
 17 s0    0       5.00000       2.00000       0.00000
 18 s0    0       0.00000       3.00000       0.00000
 19 s0    0       1.00000       3.00000       0.00000
 20 s0    0       2.00000       3.00000       0.00000
 21 s0    0       3.00000       3.00000       0.00000
 22 s0    0       4.00000       3.00000       0.00000
 23 s0    0       5.00000       3.00000       0.00000
 24 s0    0       0.00000       4.00000       0.00000
 25 s0    0       1.00000       4.00000       0.00000
 26 s0    0       2.00000       4.00000       0.00000
 27 s0    0       3.00000       4.00000       0.00000
 28 s0    0       4.00000       4.00000       0.00000
 29 s0    0       5.00000       4.00000       0.00000
 30 s0    0       0.00000       5.00000       0.00000
 31 s0    0       1.00000       5.00000       0.00000
 32 s0    0       2.00000       5.00000       0.00000
 33 s0    0       3.00000       5.00000       0.00000
 34 s0    0       4.00000       5.00000       0.00000
 35 s0    0       5.00000       5.00000       0.00000
 ================================================================
 Bonds (from input)
   1   1   0   0.0000000   0.0000000   0.0000000
   2   2   0   1.0000000   0.0000000   0.0000000
   3  -2   0  -1.0000000   0.0000000   0.0000000
   4   3   0   1.0000000   1.0000000   0.0000000
   5  -3   0  -1.0000000  -1.0000000   0.0000000
   6   4   0   0.0000000   1.0000000   0.0000000
   7  -4   0   0.0000000  -1.0000000   0.0000000
   8   5   0  -1.0000000   1.0000000   0.0000000
   9  -5   0   1.0000000  -1.0000000   0.0000000
 Wave coefficients
                 1         2         3         4         5         6         7         8         9
 s-wave       1.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
 s*-wave      0.00000   0.50000   0.50000   0.00000   0.00000   0.50000   0.50000   0.00000   0.00000
 s**-wave     0.00000   0.00000   0.00000   0.50000   0.50000   0.00000   0.00000   0.50000   0.50000
 d-wave       0.00000   0.50000   0.50000   0.00000   0.00000  -0.50000  -0.50000   0.00000   0.00000
 d*-wave      0.00000   0.00000   0.00000   0.50000   0.50000   0.00000   0.00000  -0.50000  -0.50000
============================================================================
   Error in updating the Green's function :    0.001768
   Error in updating the Green's function :    0.001577
   Error in updating the Green's function :    0.009668
   Error in updating the Green's function :    0.005849
   Error in updating the Green's function :    0.001030
   Error in updating the Green's function :    0.003846
   Error in updating the Green's function :    1.820080
   Error in updating the Green's function :    1.643170
   Error in updating the Green's function :    0.531503
   Error in updating the Green's function :    0.316958
   Error in updating the Green's function :    3.207888
   Error in updating the Green's function :    0.666043
   Error in updating the Green's function :    0.222063
   Error in updating the Green's function :    0.014830
   Error in updating the Green's function :    0.825551
   Error in updating the Green's function :    0.029403
   Error in updating the Green's function :    0.073720
   Error in updating the Green's function :    1.271853
   Error in updating the Green's function :    0.661401
   Error in updating the Green's function :    0.722274
   Error in updating the Green's function :    0.102978
   Error in updating the Green's function :    0.485409
   Error in updating the Green's function :    0.641895
   Error in updating the Green's function :    0.062371
   Error in updating the Green's function :    0.138242
   Error in updating the Green's function :    0.298399
   Error in updating the Green's function :    0.353808
   Error in updating the Green's function :    0.381973
   Error in updating the Green's function :    0.447926
   Error in updating the Green's function :    0.075474
   Error in updating the Green's function :    1.437754
   Error in updating the Green's function :    0.928474
   Error in updating the Green's function :    1.695423
   Error in updating the Green's function :    0.214473
   Error in updating the Green's function :    1.181407
   Error in updating the Green's function :    0.202683
   Error in updating the Green's function :    0.282051
   Error in updating the Green's function :    1.600052
   Error in updating the Green's function :    0.415838
   Error in updating the Green's function :    1.222439
   Error in updating the Green's function :    0.051200
   Error in updating the Green's function :    0.096074
   Error in updating the Green's function :    1.176093
   Error in updating the Green's function :    0.264552
   Error in updating the Green's function :    0.103292
   Error in updating the Green's function :    0.152668
   Error in updating the Green's function :    0.651282
   Error in updating the Green's function :    1.549414
   Error in updating the Green's function :    0.299241
   Error in updating the Green's function :    2.139636
   Error in updating the Green's function :    1.565838
   Error in updating the Green's function :    0.551537
   Error in updating the Green's function :    0.148763
   Error in updating the Green's function :    0.770179
   Error in updating the Green's function :    3.384652
   Error in updating the Green's function :    0.886504
   Error in updating the Green's function :    0.454687
   Error in updating the Green's function :    0.445825
   Error in updating the Green's function :    0.211374
   Error in updating the Green's function :    2.133531
   Error in updating the Green's function :    0.292129
   Error in updating the Green's function :    2.038791
   Error in updating the Green's function :    1.042479
   Error in updating the Green's function :    1.397352
   Error in updating the Green's function :    0.557794
   Error in updating the Green's function :    0.229323
   Error in updating the Green's function :    0.155351

Original issue reported on code.google.com by iglovi...@gmail.com on 10 Feb 2014 at 6:12

Attachments:

GoogleCodeExporter commented 9 years ago 
Try reducing nwrap to, say, 5. 
nwrap controls the length of B matrices multiplied together before recomputing 
G. 
For small U's, using large nwrap is fine because matrix elements are 
well-behavied.
At large interaction strengths, there is huge scale difference between elements 
of B 
matrices. As a result, numerical error accumulates rather quickly if nwrap is 
too large.
Below is a sample output I just tried using nwrap = 5:

 Detected Geometry Free Format.
 ================================================================
 Basic real space geometry info

 Crystal atomic basis
  0     0.0000000     0.0000000     0.0000000

 Basis cell vectors
     1.0000000     0.0000000     0.0000000
     0.0000000     1.0000000     0.0000000
     0.0000000     0.0000000  1000.0000000

 Supercell vectors (fractionary unit)
    6    0    0
    0    6    0
    0    0    1

 Super-Lattice vectors (cartesian)
     6.0000000     0.0000000     0.0000000
     0.0000000     6.0000000     0.0000000
     0.0000000     0.0000000  1000.0000000

 ================================================================
 Real space lattice

 Number of orbitals in primitive cell:            1
 Total number of orbitals:                       36
 index  label   type       X           Y         Z   
  0 s0    0       0.00000       0.00000       0.00000
  1 s0    0       1.00000       0.00000       0.00000
  2 s0    0       2.00000       0.00000       0.00000
  3 s0    0       3.00000       0.00000       0.00000
  4 s0    0       4.00000       0.00000       0.00000
  5 s0    0       5.00000       0.00000       0.00000
  6 s0    0       0.00000       1.00000       0.00000
  7 s0    0       1.00000       1.00000       0.00000
  8 s0    0       2.00000       1.00000       0.00000
  9 s0    0       3.00000       1.00000       0.00000
 10 s0    0       4.00000       1.00000       0.00000
 11 s0    0       5.00000       1.00000       0.00000
 12 s0    0       0.00000       2.00000       0.00000
 13 s0    0       1.00000       2.00000       0.00000
 14 s0    0       2.00000       2.00000       0.00000
 15 s0    0       3.00000       2.00000       0.00000
 16 s0    0       4.00000       2.00000       0.00000
 17 s0    0       5.00000       2.00000       0.00000
 18 s0    0       0.00000       3.00000       0.00000
 19 s0    0       1.00000       3.00000       0.00000
 20 s0    0       2.00000       3.00000       0.00000
 21 s0    0       3.00000       3.00000       0.00000
 22 s0    0       4.00000       3.00000       0.00000
 23 s0    0       5.00000       3.00000       0.00000
 24 s0    0       0.00000       4.00000       0.00000
 25 s0    0       1.00000       4.00000       0.00000
 26 s0    0       2.00000       4.00000       0.00000
 27 s0    0       3.00000       4.00000       0.00000
 28 s0    0       4.00000       4.00000       0.00000
 29 s0    0       5.00000       4.00000       0.00000
 30 s0    0       0.00000       5.00000       0.00000
 31 s0    0       1.00000       5.00000       0.00000
 32 s0    0       2.00000       5.00000       0.00000
 33 s0    0       3.00000       5.00000       0.00000
 34 s0    0       4.00000       5.00000       0.00000
 35 s0    0       5.00000       5.00000       0.00000
 ================================================================
 Bonds (from input)
   1   1   0   0.0000000   0.0000000   0.0000000
   2   2   0   1.0000000   0.0000000   0.0000000
   3  -2   0  -1.0000000   0.0000000   0.0000000
   4   3   0   1.0000000   1.0000000   0.0000000
   5  -3   0  -1.0000000  -1.0000000   0.0000000
   6   4   0   0.0000000   1.0000000   0.0000000
   7  -4   0   0.0000000  -1.0000000   0.0000000
   8   5   0  -1.0000000   1.0000000   0.0000000
   9  -5   0   1.0000000  -1.0000000   0.0000000
 Wave coefficients
                 1         2         3         4         5         6         7         8         9
 s-wave       1.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
 s*-wave      0.00000   0.50000   0.50000   0.00000   0.00000   0.50000   0.50000   0.00000   0.00000
 s**-wave     0.00000   0.00000   0.00000   0.50000   0.50000   0.00000   0.00000   0.50000   0.50000
 d-wave       0.00000   0.50000   0.50000   0.00000   0.00000  -0.50000  -0.50000   0.00000   0.00000
 d*-wave      0.00000   0.00000   0.00000   0.50000   0.50000   0.00000   0.00000  -0.50000  -0.50000
============================================================================
 Warning: gamma wasn't initialized,  used default setting.
 Warning: accept wasn't initialized, used default setting.
 Warning: reject wasn't initialized, used default setting.
 Warning: HSFtype wasn't initialized, used default setting.
 Warning: delta1 wasn't initialized,  used default setting.
 Warning: delta2 wasn't initialized,  used default setting.
 Warning: ssxx wasn't initialized, used default setting.
 Warmup Sweep, nwrap  :     10   5
 Measurement Sweep, bin, iter, slice :      1     1   322
 Measurement Sweep, bin, iter, slice :      1     2   150
 Measurement Sweep, bin, iter, slice :      1     3    31
 Measurement Sweep, bin, iter, slice :      1     4   196
 Measurement Sweep, bin, iter, slice :      2     1   345
 Measurement Sweep, bin, iter, slice :      2     2    57
 Measurement Sweep, bin, iter, slice :      2     3   206
 Measurement Sweep, bin, iter, slice :      2     4    90
 Measurement Sweep, bin, iter, slice :      3     1   137
 Measurement Sweep, bin, iter, slice :      3     2    90
 Measurement Sweep, bin, iter, slice :      3     3   226
 Measurement Sweep, bin, iter, slice :      3     4   311
 Measurement Sweep, bin, iter, slice :      4     1   109
 Measurement Sweep, bin, iter, slice :      4     2   144
 Measurement Sweep, bin, iter, slice :      4     3   270
 Measurement Sweep, bin, iter, slice :      4     4   304
 Measurement Sweep, bin, iter, slice :      5     1   229
 Measurement Sweep, bin, iter, slice :      5     2   205
 Measurement Sweep, bin, iter, slice :      5     3   187
 Measurement Sweep, bin, iter, slice :      5     4    39
 Running time:   17.01839     (second)

Original comment by cxc639 on 10 Feb 2014 at 6:37

GoogleCodeExporter commented 9 years ago 
Reducing nwrap to 5, lead to another bug - 
https://code.google.com/p/quest-qmc/issues/detail?id=29

Original comment by iglovi...@gmail.com on 10 Feb 2014 at 7:23

GoogleCodeExporter commented 9 years ago 
[deleted comment]
GoogleCodeExporter commented 9 years ago 
QUEST behaves as expected, so I am closing this bug report as invalid.

Original comment by iglovi...@gmail.com on 11 Feb 2014 at 12:04