Output files¶

The list of output files are shown in Table [Table:Output], where *** and xxx are the header indicated by CParaFileHead,``CDataFileHead`` in ModPara file, respectively. yyy is a number given by NDataIdxStart $\cdots$ NDataIdxStart + NDataQtySmp, where both NDataIdxStart and NDataQtySmp are defined in ModPara file and zzz is a number given by NDataIdxStart in ModPara.

Name	Details for corresponding files
***_opt.dat	All optimized parameters.
***_gutzwiller_opt.dat	Optimized gutzwiller factors.
***_jastrow_opt.dat	Optimized jastrow factors.
***_doublonHolon2site_opt.dat	Optimized 2-site doublon-holon correlation factors.
***_doublonHolon4site_opt.dat	Optimized 4-site doublon-holon correlation factors.
***_generalRBM_physlayer_opt.dat	Optimized variational parameters of the general RBM correlation factors only in a physical layer.
***_generalRBM_hiddenlayer_opt.dat	Optimized variational parameters of the general RBM correlation factors only in a hidden layer.
***_orbital_opt.dat	Optimized variational parameters of the general RBM correlation factors which connect physical and hidden layers.
***_orbital_opt.dat	Optimized pair orbital factors.
xxx_out_yyy.dat	Energy and deviation.
xxx_SRinfo.dat	Information related to SR optimization method.
xxx_var_yyy.dat	Progress information for optimizing variational parameters.
xxx_CalcTimer.dat	Computation time for each processes.
xxx_time_zzz.dat	Progress information for Monte Carlo samplings.
xxx_cisajs_yyy.dat	One body Green’s functions.
xxx_cisajscktalt_yyy.dat	Correlation functions.

Output file for variational parameters (***_opt.dat)¶

The average and deviation values of variational parameters and the energy optimized by the SR method are outputted in the following order:

\[\langle H \rangle, \langle H^2 \rangle, g_i, v_{ij}, \alpha_{2nt}^{d(h)}, \alpha_{4nt}^{d(h)}, f_{ij} \nonumber.\]

The type of average values is a complex number, while that of the deviation is a real number. Since the initial values of all variational parameters are specified at the beginning of the calculation, the calculation of physical quantities is done by using this file file. Here, *** is the header indicated by CParaFileHead in ModPara file.

Output files for variational parameters at each steps (xxx_var_yyy.dat)¶

The average and deviation values of variational parameters and the energy optimized by the SR method are postscripted by the order same as $$$_opt.dat file (the deviation is always outputted as 0). Here, xxx is the header indicated by CDataFileHead in ModPara file and yyy is a number given by NDataIdxStart $\cdots$ NDataIdxStart + NDataQtySmp, where both NDataIdxStart and NDataQtySmp are defined in ModPara file.

Output file for gutzwiller factors (***_gutzwiller_opt.dat)¶

The optimized Gutzwiller factors by SR method are outputted. The file format is same as the InGutzwiller file defined in Sec. Files to set initial values of variational parameters.

Output file for jastrow factors (***_jastrow_opt.dat)¶

The optimized Jastrow factors by SR method are outputted. The file format is same as the InJastrow file defined in Sec. Files to set initial values of variational parameters.

Output file for doublonHolon 2-site factors (***_doublonHolon2site_opt.dat)¶

The optimized 2-site doublon-holon correlation factors by SR method are outputted. The file format is same as the InDH2 file defined in Sec. Files to set initial values of variational parameters.

Output file for doublonHolon 4-site factors (***_doublonHolon4site_opt.dat)¶

The optimized 4-site doublon-holon correlation factors by SR method are outputted. The file format is same as the InDH4 file defined in Sec. Files to set initial values of variational parameters.

Output files for general RBM factors(_generalRBM_physlayer_opt.dat, _generalRBM_hiddenlayer_opt.dat, ***_generalRBM_physhidden_opt.dat)¶

The optimized general RBM correlation factors by SR method are outputted. The file format is same as the InGeneralRBM_PhysLayer, InGeneralRBM_HiddenLayer and InGeneralRBM_PhysHidden files defined in Sec. Files to set initial values of variational parameters.

Output file for pair orbitals (***_orbital_opt.dat)¶

The optimized pair orbitals by SR method are outputted. The file format is same as the InOrbital file defined in Sec. Files to set initial values of variational parameters.

xxx_out_yyy.dat¶

The calculation information at each bins are outputted in the order:

\[\langle H \rangle, \langle H^2 \rangle, \frac{\langle H^2 \rangle- \langle H \rangle^2 }{\langle H \rangle^2}, \langle S^z \rangle, \langle (S^z)^2 \rangle \nonumber.\]

The type of $\langle H \rangle$ is a complex number, and that of the others is a real number. Here, xxx is the header indicated by CDataFileHead in ModPara file and yyy is a number given by NDataIdxStart $\cdots$ NDataIdxStart + NDataQtySmp, where both NDataIdxStart and NDataQtySmp are defined in ModPara file. An example of outputted file is shown as follows.

151983765704212992e+01  8.124622418360909482e-01  \
619082955438887268e+02  2.019905203939084959e-01
288482613817423150e+01  5.006903733262847433e-01
972000325276957824e+02  1.824505193695792893e-01
308897206011880421e+01  5.701244886956570168e-01  \
072610167083121837e+02  2.029162857569105916e-01
...

xxx_SRinfo.dat.dat¶

This file provides the optimization information by the SR method at each step. From the left column, the number of variational parameters as complex numbers Npara, the dimension of the S metric matrix Msize, the number of variational parameters that are not optimized in the input files for trial wavefunctions such as Orbital, the number of variational parameters cut by the value of DSROptRedCut in the ModPara file diagCut, the maximum and minimum values of the diagonal components of the S matrix sDiagMax and sDiagMin, the maximum value of the change in the variational parameters absRmax and its parameter index imax are outputted. The header specified by CDataFileHead in the ModPara file is described in xxx. An example of the file format is as follows. Note that the number of imaginary parameters is counted in optCut when the variational parameters are treated as real variables (ComplexType=0).

#Npara Msize optCut diagCut sDiagMax  sDiagMin    absRmax      imax
4     4     4     0  4.17626e-02  0.00000e+00 -1.60883e-01     4
4     4     4     0  3.53941e-02  0.00000e+00  1.63056e-01     0
4     4     4     0  3.28032e-02  0.00000e+00  1.69939e-01     0
4     4     4     0  3.31451e-02  0.00000e+00  1.92363e-01     0
…

xxx_CalcTimer.dat¶

After finishing calculation, the processing time is outputted in the order of the name, the number assigned by the process and the seconds at each processes. An example of outputted file is shown as follows.

All                         [0]     15.90724
Initialization              [1]      0.04357
  read options             [10]      0.00012
  ReadDefFile              [11]      0.00082
  SetMemory                [12]      0.00002
  InitParameter            [13]      0.03026
VMCParaOpt                  [2]     15.86367
  VMCMakeSample             [3]     12.85650
...

xxx_time_zzz.dat¶

The calculation information at each bins are outputted in the order of the sampling number, the acceptance ratio for hopping and exchange term (acc_hopp, acc_ex), trial numbers to update for hopping and exchange term (n_hopp, n_ex) and the time stamp. Here, xxx is the header indicated by CDataFileHead in ModPara file and zzz is a number given by NDataIdxStart in ModPara. An example of outputted file is shown as follows.

acc_hop acc_ex  n_hop    n_ex     : Mon Jul 25 14:03:29 2016
0.59688 0.00000 320      0        : Mon Jul 25 14:03:30 2016
0.47727 0.00000 176      0        : Mon Jul 25 14:03:30 2016
0.50000 0.00000 176      0        : Mon Jul 25 14:03:30 2016
0.49432 0.00000 176      0        : Mon Jul 25 14:03:30 2016
0.57386 0.00000 176      0        : Mon Jul 25 14:03:30 2016
0.55114 0.00000 176      0        : Mon Jul 25 14:03:30 2016
…

xxx_cisajs_yyy.dat¶

This file is the outputted files for one-body Green’s function $\langle c_{i\sigma_1}^{\dagger}c_{j\sigma_2}\rangle$. The target components are set in the input file with the keyword “OneBodyG”. Here, xxx is the header indicated by CDataFileHead in ModPara file and yyy is a number given by NDataIdxStart $\cdots$ NDataIdxStart + NDataQtySmp, where both NDataIdxStart and NDataQtySmp are defined in ModPara file.

An example of the file format is as follows.

  0    0    0 0.4452776740 0.0000000000
  1    0    1 0.4452776740 0.0000000000
  0    1    0 0.5000000000 0.0000000000
  1    1    1 0.5000000000 0.0000000000
  0    2    0 0.4452776740 0.0000000000
  1    2    1 0.4452776740 0.0000000000
  0    3    0 0.5000000000 0.0000000000
  1    3    1 0.5000000000 0.0000000000
...

File format¶

[int01] [int02] [int03] [int04] [double01] [double02]

Parameters¶

[int01], [int03]

Type : Int

Description : The integer of the site number. [int01] and [int03] show the $i$ and $j$ site numbers, respectively.
[int02], [int04]

Type : Int

Description : The integer of the spin index:

0: Up-spin

1: Down-spin.

[int02] and [int04] show $\sigma_1$ and $\sigma_2$, respectively.
[double01], [double02]

Type : Double

Description : The value of $\langle c_{i\sigma_1}^{\dagger}c_{j\sigma_2}\rangle$.

[double01] and [double02] show the real and imaginary part of $\langle c_{i\sigma_1}^{\dagger}c_{j\sigma_2}\rangle$, respectively.

xxx_cisajscktalt_yyy.dat¶

This file is the outputted files for the two-body Green’s function $\langle c_{i\sigma_1}^{\dagger}c_{j\sigma_2}c_{k\sigma_3}^{\dagger}c_{l\sigma_4}\rangle$. The target components are set in the input file with the keyword “TwoBodyG”. Here, xxx is the header indicated by CDataFileHead in ModPara file and yyy is a number given by NDataIdxStart $\cdots$ NDataIdxStart + NDataQtySmp, where both NDataIdxStart and NDataQtySmp are defined in ModPara file. An example of the file format is as follows.

  0    0    0    0    0    0    0 0.4452776740 0.0000000000
  0    0    0    0    1    0    1 0.1843355815 0.0000000000
  0    0    0    1    0    1    0 0.1812412105 0.0000000000
  0    0    0    1    1    1    1 0.2640364635 0.0000000000
  0    0    0    2    0    2    0 0.0279690007 0.0000000000
  0    0    0    2    1    2    1 0.2009271524 0.0000000000
  0    0    0    3    0    3    0 0.2512810778 0.0000000000
  0    0    0    3    1    3    1 0.1939965962 0.0000000000
...

File format¶

[int01] [int02] [int03] [int04] [int05] [int06] [int07] [int08] [double01] [double02].

Parameters¶

[int01], [int03],[int05], [int07]

Type : Int

Description : The integer of the site number. [int01], [int03], [int05], and [int07] show the $i$, $j$, $k$, and $l$ site numbers, respectively.
[int02], [int04],[int06], [int08]

Type : Int

Description : The integer of the spin index:

0: Up-spin

1: Down-spin.

[int02], [int04], [int06], and [int08] show $\sigma_1$, $\sigma_2$, $\sigma_3$, and $\sigma_4$, respectively.
[double01], [double02]

Type : Double

Description : The value of $\langle c_{i\sigma_1}^{\dagger}c_{j\sigma_2}c_{k\sigma_3}^{\dagger}c_{l\sigma_4}\rangle$. [double01] and [double02] show the real and imaginary part of $\langle c_{i\sigma_1}^{\dagger}c_{j\sigma_2}c_{k\sigma_3}^{\dagger}c_{l\sigma_4}\rangle$, respectively.

xxx_ls_out_yyy.dat¶

This file is the outputted files for $\langle H \rangle$, $(\langle H^2\rangle - \langle H \rangle^2)/\langle H \rangle^2$, and the optimized parameter $\alpha$ obtained by Power Lanczos method. This file is outputted when NVMCCalMode = 1, NLanczosmode = 1 or 2 are set in ModPara file. Here, xxx is the header indicated by CDataFileHead in ModPara file and yyy is a number given by NDataIdxStart $\cdots$ NDataIdxStart + NDataQtySmp, where both NDataIdxStart and NDataQtySmp are defined in ModPara file.

xxx_ls_cisajs_yyy.dat¶

This file is the outputted files for one-body Green’s function $\langle c_{i\sigma_1}^{\dagger}c_{j\sigma_2}\rangle$ obtained by Power Lanczos method. The file format is same as the xxx_cisajs_yyy.dat file. This file is outputted when NVMCCalMode = 1, NLanczosmode = 2 are set in ModPara file.

xxx_ls_cisajscktalt_yyy.dat¶

This file is the outputted files for the two-body Green’s function $\langle c_{i\sigma_1}^{\dagger}c_{j\sigma_2}c_{k\sigma_3}^{\dagger}c_{l\sigma_4}\rangle$ obtained by Power Lanczos method. The file format is same as the xxx_cisajscktalt_yyy.dat file. This file is outputted when NVMCCalMode = 1, NLanczosmode = 2 are set in ModPara file.

Output files¶

Output file for variational parameters (***_opt.dat)¶

Output files for variational parameters at each steps (xxx_var_yyy.dat)¶

Output file for gutzwiller factors (***_gutzwiller_opt.dat)¶

Output file for jastrow factors (***_jastrow_opt.dat)¶

Output file for doublonHolon 2-site factors (***_doublonHolon2site_opt.dat)¶

Output file for doublonHolon 4-site factors (***_doublonHolon4site_opt.dat)¶

Output files for general RBM factors(_generalRBM_physlayer_opt.dat, _generalRBM_hiddenlayer_opt.dat, ***_generalRBM_physhidden_opt.dat)¶

Output file for pair orbitals (***_orbital_opt.dat)¶

xxx_out_yyy.dat¶

xxx_SRinfo.dat.dat¶

xxx_CalcTimer.dat¶

xxx_time_zzz.dat¶

xxx_cisajs_yyy.dat¶

File format¶

Parameters¶

xxx_cisajscktalt_yyy.dat¶

File format¶

Parameters¶

xxx_ls_out_yyy.dat¶

xxx_ls_cisajs_yyy.dat¶

xxx_ls_cisajscktalt_yyy.dat¶

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Output files¶

Output file for variational parameters (***_opt.dat)¶

Output files for variational parameters at each steps (xxx_var_yyy.dat)¶

Output file for gutzwiller factors (***_gutzwiller_opt.dat)¶

Output file for jastrow factors (***_jastrow_opt.dat)¶

Output file for doublonHolon 2-site factors (***_doublonHolon2site_opt.dat)¶

Output file for doublonHolon 4-site factors (***_doublonHolon4site_opt.dat)¶

Output files for general RBM factors(***_generalRBM_physlayer_opt.dat, ***_generalRBM_hiddenlayer_opt.dat, ***_generalRBM_physhidden_opt.dat)¶

Output file for pair orbitals (***_orbital_opt.dat)¶

xxx_out_yyy.dat¶

xxx_SRinfo.dat.dat¶

xxx_CalcTimer.dat¶

xxx_time_zzz.dat¶

xxx_cisajs_yyy.dat¶

File format¶

Parameters¶

xxx_cisajscktalt_yyy.dat¶

File format¶

Parameters¶

xxx_ls_out_yyy.dat¶

xxx_ls_cisajs_yyy.dat¶

xxx_ls_cisajscktalt_yyy.dat¶

Output files for general RBM factors(_generalRBM_physlayer_opt.dat, _generalRBM_hiddenlayer_opt.dat, ***_generalRBM_physhidden_opt.dat)¶