.. _fileformat: File format =========== .. _geometry: Geometry -------- The file name in the :ref:`tutorial` is ``geometry.dat``. When we use Standard mode of mVMC/:math:`{\mathcal H}\Phi`, the information of the cell and geometry is generated automatically. :: 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 (1) 0.000000000000000e+00 1.000000000000000e+00 0.000000000000000e+00 (1) 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e+00 (1) 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 (2) 2 2 0 (3) -2 2 0 (3) 0 0 1 (3) 0 0 0 0 (4) -1 1 0 0 (4) 0 1 0 0 (4) 1 1 0 0 (4) -1 2 0 0 (4) 0 2 0 0 (4) 1 2 0 0 (4) 0 3 0 0 (4) 4 20 (5) G 0 0 0 (6) X 0.5 0 0 (6) M 0.5 0.5 0 (6) G 0 0 0 (6) 16 16 1 (7) #. The unit lattice vectors. Arbitrary unit (Generated by Standard mode). #. The phase for the one-body term across boundaries of the simulation cell (degree unit, Generated by Standard mode). #. Three integer vector specifying the shape of the simulation cell. They are the same as the input parameters ``a0W``, ``a0L``, ``a0H``, ``a1W``... in Standard mode (Generated by standard mode). #. The index of the lattice vector and the orbital each site (Generated by standard mode). #. The number of *k* node (high-symmetry point) and the number of *k* along high symmetry line. #. Fractional coordinate of *k* nodes. #. The *k* grid to plot the isosurface of the momentum distribution function. One- and Two-body correlation function in the site representation ----------------------------------------------------------------- .. _greenindex: Specify the index of correlation function to be computed ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Specify the index of correlation functions computed with mVMC/:math:`{\mathcal H}\Phi`. When we use the standard mode, this file is generated automatically. The general description is written in the manuals for mVMC/:math:`{\mathcal H}\Phi`. The file names in the :ref:`tutorial` are ``greenone.def`` (one body) and ``greentwo.def`` (two body). For calculating correlation functions in :ref:`supported`, indices must be specified as follows: - :math:`\langle {\hat c}_{{\bf k}\alpha\uparrow}^{\dagger} {\hat c}_{{\bf k}\beta\uparrow}\rangle` :math:`\langle {\hat c}_{{\bf 0}\alpha\uparrow}^{\dagger} {\hat c}_{{\bf R}\beta\uparrow}\rangle` with :math:`{\bf R}` ranging on the all unit cell, and :math:`(\alpha, \beta)` ranging on the all orbitals in the unit cell. - :math:`\langle {\hat c}_{{\bf k}\alpha\downarrow}^{\dagger} {\hat c}_{{\bf k}\beta\downarrow}\rangle` :math:`\langle {\hat c}_{{\bf 0}\alpha\downarrow}^{\dagger} {\hat c}_{{\bf R}\beta\downarrow}\rangle` with :math:`{\bf R}` ranging on the all unit cell, and :math:`(\alpha, \beta)` ranging on the all orbitals in the unit cell. - :math:`\langle {\hat \rho}_{{\bf k}\alpha} {\hat \rho}_{{\bf k}\beta}\rangle` and :math:`\langle {\hat S}_{{\bf k}\alpha}^{z} {\hat S}_{{\bf k}\beta}^{z} \rangle` :math:`\langle {\hat c}_{{\bf 0}\alpha\sigma}^{\dagger} {\hat c}_{{\bf 0}\alpha\sigma} {\hat c}_{{\bf R}\beta \sigma'}^{\dagger} {\hat c}_{{\bf R}\beta \sigma'}\rangle` with :math:`{\bf R}` ranging on the all unit cell, :math:`(\alpha, \beta)` ranging on the all orbitals in the unit cell, and :math:`(\sigma, \sigma')` ranging from :math:`\uparrow` to :math:`\downarrow`. - :math:`\langle {\hat S}_{{\bf k}\alpha}^{+} {\hat S}_{{\bf k}\beta}^{-} \rangle` and :math:`\langle {\hat {\bf S}}_{{\bf k}\alpha} \cdot {\hat {\bf S}}_{{\bf k}\beta} \rangle` For :math:`{\mathcal H}\Phi`, :math:`\langle {\hat c}_{{\bf 0}\alpha\sigma}^{\dagger} {\hat c}_{{\bf 0}\alpha-\sigma} {\hat c}_{{\bf R}\beta -\sigma}^{\dagger} {\hat c}_{{\bf R}\beta \sigma}\rangle` with :math:`{\bf R}` ranging on the all unit cell, :math:`(\alpha, \beta)` ranging on the all orbitals in the unit cell, and :math:`\sigma` ranging from :math:`\uparrow` to :math:`\downarrow`. For mVMC, :math:`\langle {\hat c}_{{\bf 0}\alpha\sigma}^{\dagger} {\hat c}_{{\bf R}\beta \sigma} {\hat c}_{{\bf R}\beta -\sigma}^{\dagger} {\hat c}_{{\bf 0}\alpha-\sigma}\rangle` with :math:`{\bf R}` ranging on the all unit cell, :math:`(\alpha, \beta)` ranging on the all orbitals in the unit cell, and :math:`\sigma` ranging from :math:`\uparrow` to :math:`\downarrow`. In the both cases, please care the order of operators. In the default settings of Standard mode (``outputmode="corr"``), the above indices are specified automatically. Therefore we do not have to care it. .. _zvocisajs: Results of correlation function in the site representation ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ The correlation functions having the indices specified in :ref:`greenindex` are computed by mVMC/:math:`{\mathcal H}\Phi`, and written to files. The general description of this file is written in the manuals of mVMC/:math:`{\mathcal H}\Phi`. File names in the :ref:`tutorial` are ``output/zvo_cisajs_001.dat`` and ``output/zvo_cisajscktalt_001.dat`` (mVMC), or ``output/zvo_cisajs.dat`` and ``output/zvo_cisajscktalt.dat`` (:math:`{\mathcal H}\Phi`). The utility ``fourier`` reads these files before the calculation. If some of the correlation functions with indices written in :ref:`greenindex` are lacking (for example, because Standard mode was not used), this utility assume them as 0. .. _zvocorr: Correlation functions on the *k* path ------------------------------------- This file contains the Fourier-transformed correlation function and generated by the utility ``fourier``. The file name in the :ref:`tutorial` is ``output/zvo_corr.dat``. :: # k-length[1] # Orbital 1 to Orbital 1 # UpUp[ 2, 3] (Re. Im.) DownDown[ 4, 5] # Density[ 6, 7] SzSz[ 8, 9] S+S-[ 10, 11] S.S[ 12, 13] 0.00000E+00 0.88211E+00 -0.50000E-09 0.88211E+00 0.40000E-09 ... 0.25000E-01 0.87976E+00 -0.46625E-09 0.87976E+00 0.42882E-09 ... 0.50000E-01 0.87276E+00 -0.42841E-09 0.87276E+00 0.45201E-09 ... : : First, the information of the quantities at each column is written, and then the *k* coordinate along the path and the real- and imaginary- part of the correlation function are written. .. _gnuplot: gnuplot script -------------- This file is generated by ``greenr2k``. This script is used for displaying the *k* labels in gnuplot. The file name is ``kpath.gp``. .. code-block:: gnuplot set xtics ('G' 0.00000, 'X' 0.50000, 'M' 1.00000, 'G' 1.70711) set ylabel 'Correlation function' set grid xtics lt 1 lc 0 .. _correlation: FermiSurfer file to display the isosurface of the momentum distribution ----------------------------------------------------------------------- This file is generated by ``greenr2k``. The file name in the tutorial is ``output/zvo_corr_eigen0.dat.frmsf``.