Deploy docs to v3.5.2 by GitHub Actions triggered by df0277d

manual/v3.5.2/en/html/.buildinfo

@@ -0,0 +1,4 @@
+# Sphinx build info version 1
+# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
+config: 783f03ac2d303b081fba6b5a7e6fe0a8
+tags: 645f666f9bcd5a90fca523b33c5a78b7

manual/v3.5.2/en/html/_downloads/2230fa7451cede3854a6deef75032ce9/stan.in

@@ -0,0 +1,17 @@
+model = "Hubbard"
+lattice = "wannier90"
+a0w = 8
+a0l = 0
+a0h = 8
+a1w = 0
+a1l = 1
+a1h = 0
+a2w = 1
+a2l = 0
+a2h = 0
+method = "TPQ"
+nelec = 8
+exct = 1
+cutoff_t = 0.5
+cutoff_u = 1.0
+cutoff_j = 0.02

manual/v3.5.2/en/html/_downloads/39b79291a25a68995da77549bd533beb/stan.in

@@ -0,0 +1,18 @@
+model = "Hubbard"
+lattice = "wannier90"
+a0w = 2
+a0l = 0
+a0h = 2
+a1w = 0
+a1l = 2
+a1h = 2
+a2w = 1
+a2l = 0
+a2h = 0
+method = "CG"
+2Sz = 0
+nelec = 4
+exct = 1
+cutoff_t = 0.2
+cutoff_u = 0.4
+cutoff_j = 0.1

manual/v3.5.2/en/html/_downloads/b1ec3039cdf0202e36301d36c1f37b1a/bands.in

@@ -0,0 +1,4 @@
+&BANDS
+      prefix = 'sr2cuo3'
+       lsym = .false.
+/

manual/v3.5.2/en/html/_downloads/b37127883768c5403e364998cb94cc7f/respack.in

@@ -0,0 +1,44 @@
+&PARAM_CHIQW
+Num_freq_grid = 1
+!Ecut_for_eps = 
+flg_cRPA = 1
+/
+&PARAM_WANNIER
+N_wannier = 1
+Lower_energy_window = 8
+Upper_energy_window = 13
+N_initial_guess = 1
+/
+dx2 0.2 0.500000 0.000000 0.50000 0.0 0.0 1.0  0.0 1.0 0.0 1.0 0.0 0.0
+&PARAM_INTERPOLATION
+N_sym_points = 10
+!dense = 20, 24, 28
+/
+0.50000 0.50000 -0.50000
+0.49526 0.50474 -0.04267
+0.72630 0.27370 -0.27370
+0.50000 0.50000 -0.50000
+0.00000 0.00000 0.00000
+0.00000 0.00000 0.50000
+0.04267 -0.04267 0.50474
+0.27370 -0.27370 0.27370
+0.00000 0.00000 0.00000
+0.50000 0.00000 0.00000
+&PARAM_VISUALIZATION
+flg_vis_wannier = 1,
+ix_vis_min = -1,
+ix_vis_max = 2,
+iy_vis_min = -1,
+iy_vis_max = 1,
+iz_vis_min = -1,
+iz_vis_max = 2
+/
+&PARAM_CALC_INT
+calc_ifreq = 1
+ix_intJ_min = -1
+ix_intJ_max = 1
+iy_intJ_min = -1
+iy_intJ_max = 1
+iz_intJ_min = -1
+iz_intJ_max = 1
+/

manual/v3.5.2/en/html/_downloads/b593b96ec06a24a051e56aa0df84bd84/nscf.in

@@ -0,0 +1,34 @@
+&CONTROL
+ calculation = 'nscf'
+  pseudo_dir = '../pseudo'
+  wf_collect = .true.
+      prefix = 'sr2cuo3'
+/
+&SYSTEM
+       ibrav = 0
+         nat = 6
+        ntyp = 3
+     ecutwfc = 30.000000
+     ecutrho = 240.000000
+ occupations = 'tetrahedra_opt'
+        nbnd = 35
+/
+&ELECTRONS
+/
+CELL_PARAMETERS angstrom
+ -1.749305 1.955690 6.351200
+ 1.749305 -1.955690 6.351200
+ 1.749305 1.955690 -6.351200
+ATOMIC_SPECIES
+ Sr 87.620000 Sr_ONCV_PBE-1.0.upf
+ Cu 63.546000 Cu_ONCV_PBE-1.0.upf
+ O 15.999400 O_ONCV_PBE-1.0.upf
+ATOMIC_POSITIONS crystal
+ Sr 0.851940 0.351940 0.500000
+ Sr 0.148060 0.648060 0.500000
+ Cu 0.500000 0.000000 0.500000
+ O 0.654110 0.154110 0.500000
+ O 0.345890 0.845890 0.500000
+ O 0.000000 0.000000 0.000000
+K_POINTS automatic
+ 4 4 4 0 0 0

manual/v3.5.2/en/html/_downloads/da167c3c214ea2b40788f448a3605d0b/band.in

@@ -0,0 +1,82 @@
+&CONTROL
+ calculation = 'bands'
+  pseudo_dir = '../pseudo'
+prefix = 'sr2cuo3'
+/
+&SYSTEM
+       ibrav = 0
+         nat = 6
+        ntyp = 3
+     ecutwfc = 30.000000
+     ecutrho = 240.000000
+        nbnd = 35
+/
+&ELECTRONS
+/
+CELL_PARAMETERS angstrom
+ -1.749305 1.955690 6.351200
+ 1.749305 -1.955690 6.351200
+ 1.749305 1.955690 -6.351200
+ATOMIC_SPECIES
+ Sr 87.620000 Sr_ONCV_PBE-1.0.upf
+ Cu 63.546000 Cu_ONCV_PBE-1.0.upf
+ O 15.999400 O_ONCV_PBE-1.0.upf
+ATOMIC_POSITIONS crystal
+ Sr 0.851940 0.351940 0.500000
+ Sr 0.148060 0.648060 0.500000
+ Cu 0.500000 0.000000 0.500000
+ O 0.654110 0.154110 0.500000
+ O 0.345890 0.845890 0.500000
+ O 0.000000 0.000000 0.000000
+K_POINTS crystal
+          50
+        0.5000000000    0.5000000000   -0.5000000000    1.0
+        0.4994075000    0.5005925000   -0.4428337500    1.0
+        0.4988150000    0.5011850000   -0.3856675000    1.0
+        0.4982225000    0.5017775000   -0.3285012500    1.0
+        0.4976300000    0.5023700000   -0.2713350000    1.0
+        0.4970375000    0.5029625000   -0.2141687500    1.0
+        0.4964450000    0.5035550000   -0.1570025000    1.0
+        0.4958525000    0.5041475000   -0.0998362500    1.0
+        0.4952600000    0.5047400000   -0.0426700000    1.0
+        0.5337666667    0.4662333333   -0.0811750000    1.0
+        0.5722733333    0.4277266667   -0.1196800000    1.0
+        0.6107800000    0.3892200000   -0.1581850000    1.0
+        0.6492866667    0.3507133333   -0.1966900000    1.0
+        0.6877933333    0.3122066667   -0.2351950000    1.0
+        0.7263000000    0.2737000000   -0.2737000000    1.0
+        0.6810400000    0.3189600000   -0.3189600000    1.0
+        0.6357800000    0.3642200000   -0.3642200000    1.0
+        0.5905200000    0.4094800000   -0.4094800000    1.0
+        0.5452600000    0.4547400000   -0.4547400000    1.0
+        0.5000000000    0.5000000000   -0.5000000000    1.0
+        0.3333333333    0.3333333333   -0.3333333333    1.0
+        0.1666666667    0.1666666667   -0.1666666667    1.0
+        0.0000000000    0.0000000000    0.0000000000    1.0
+        0.0000000000    0.0000000000    0.0625000000    1.0
+        0.0000000000    0.0000000000    0.1250000000    1.0
+        0.0000000000    0.0000000000    0.1875000000    1.0
+        0.0000000000    0.0000000000    0.2500000000    1.0
+        0.0000000000    0.0000000000    0.3125000000    1.0
+        0.0000000000    0.0000000000    0.3750000000    1.0
+        0.0000000000    0.0000000000    0.4375000000    1.0
+        0.0000000000    0.0000000000    0.5000000000    1.0
+        0.0426700000   -0.0426700000    0.5047400000    1.0
+        0.0811750000   -0.0811750000    0.4662333333    1.0
+        0.1196800000   -0.1196800000    0.4277266667    1.0
+        0.1581850000   -0.1581850000    0.3892200000    1.0
+        0.1966900000   -0.1966900000    0.3507133333    1.0
+        0.2351950000   -0.2351950000    0.3122066667    1.0
+        0.2737000000   -0.2737000000    0.2737000000    1.0
+        0.2280833333   -0.2280833333    0.2280833333    1.0
+        0.1824666667   -0.1824666667    0.1824666667    1.0
+        0.1368500000   -0.1368500000    0.1368500000    1.0
+        0.0912333333   -0.0912333333    0.0912333333    1.0
+        0.0456166667   -0.0456166667    0.0456166667    1.0
+        0.0000000000    0.0000000000    0.0000000000    1.0
+        0.0833333333    0.0000000000    0.0000000000    1.0
+        0.1666666667    0.0000000000    0.0000000000    1.0
+        0.2500000000    0.0000000000    0.0000000000    1.0
+        0.3333333333    0.0000000000    0.0000000000    1.0
+        0.4166666667    0.0000000000    0.0000000000    1.0
+        0.5000000000    0.0000000000   -0.0000000000    1.0

manual/v3.5.2/en/html/_downloads/fc8a03ca4d72a607207c9c468c338dd3/scf.in

@@ -0,0 +1,33 @@
+&CONTROL
+ calculation = 'scf'
+  pseudo_dir = '../pseudo'
+prefix = 'sr2cuo3'
+/
+&SYSTEM
+       ibrav = 0
+         nat = 6
+        ntyp = 3
+     ecutwfc = 30.000000
+     ecutrho = 240.000000
+ occupations = 'tetrahedra_opt'
+/
+&ELECTRONS
+mixing_beta = 0.3
+/
+CELL_PARAMETERS angstrom
+ -1.749305 1.955690 6.351200
+ 1.749305 -1.955690 6.351200
+ 1.749305 1.955690 -6.351200
+ATOMIC_SPECIES
+ Sr 87.620000 Sr_ONCV_PBE-1.0.upf
+ Cu 63.546000 Cu_ONCV_PBE-1.0.upf
+ O 15.999400 O_ONCV_PBE-1.0.upf
+ATOMIC_POSITIONS crystal
+ Sr 0.851940 0.351940 0.500000
+ Sr 0.148060 0.648060 0.500000
+ Cu 0.500000 0.000000 0.500000
+ O 0.654110 0.154110 0.500000
+ O 0.345890 0.845890 0.500000
+ O 0.000000 0.000000 0.000000
+K_POINTS automatic
+ 4 4 4 0 0 0

manual/v3.5.2/en/html/_sources/acknowledgement_en.rst.txt

@@ -0,0 +1,16 @@
+***************
+Acknowledgement
+***************
+
+We would like to express our sincere gratitude to Prof. Hidetoshi Nishimori and Mr. Daisuke Tahara.
+Implementation of the Lanczos algorithm in :math:`{\mathcal H}\Phi` written in C is based on the
+pioneering diagonalization package TITPACK written in Fortran by Prof. Nishimori.
+For developing the user interface of :math:`{\mathcal H}\Phi`, we followed the design concept of
+the user interface in the program for variational Monte Carlo developed by Mr. Tahara.
+A part of the user interface in :math:`{\mathcal H}\Phi` is based on his original codes.
+We would also like to express our thanks for the support of the \"*Project for advancement of software usability in materials science*\" of The Institute for Solid State Physics, The University of Tokyo, for the development of :math:`{\mathcal H}\Phi` ver. 0.1 - ver. 2.0.4
+
+Dr. Yuichi Motoyama and Dr. Yasuyuki Kato found and reported bugs.
+We acknowledge their kindness and carefulness.
+
+We thank Prof. Takeo Hoshi and Prof. Tomohiro Sogabe for the fruitful discussions on the shifted Krylov method and the development of the :math:`K\omega` library.

manual/v3.5.2/en/html/_sources/algorithm/Bogoliubov_en.rst.txt

@@ -0,0 +1,26 @@
+.. highlight:: none
+
+.. _Sec:sec_bogoliubov_rep:
+
+Bogoliubov representation
+=========================
+
+
+In the spin system,
+the spin indices in the input files of ``transfer``, ``InterAll``,
+and correlation functions are specified as those of the Bogoliubov representation.
+The spin operators are written by using creation\/annihilation operators:
+
+.. math::
+
+  S_{i z} &= \sum_{\sigma = -S}^{S} \sigma c_{i \sigma}^\dagger c_{i \sigma}
+  \\
+  S_{i}^+ &= \sum_{\sigma = -S}^{S-1} 
+  \sqrt{S(S+1) - \sigma(\sigma+1)} 
+  c_{i \sigma+1}^\dagger c_{i \sigma}
+  \\
+  S_{i}^- &= \sum_{\sigma = -S}^{S-1} 
+  \sqrt{S(S+1) - \sigma(\sigma+1)} 
+  c_{i \sigma}^\dagger c_{i \sigma+1}
+
+In HPhi, the index of the highest-:math:`\sigma` state is 0.

manual/v3.5.2/en/html/_sources/algorithm/DynamicalGreen_en.rst.txt

@@ -0,0 +1,33 @@
+.. highlight:: none
+
+Dynamical Green’s function
+--------------------------
+
+Using :math:`{\mathcal H}\Phi`, we can calculate a dynamical Green’s
+function
+
+.. math:: I(z) = \langle \Phi ' | \frac{1}{ {\mathcal H}- z\hat{I} } | \Phi '\rangle,
+
+where :math:`|\Phi ' \rangle  = \hat{O} | \Phi _0 \rangle` is an
+excited state and :math:`\hat{O}` is an excitation operator defined as a
+single excitation operator
+
+.. math:: \sum_{i, \sigma_1} A_{i \sigma_1} c_{i \sigma_1} (c_{i\sigma_1}^{\dagger})
+
+or a pair excitation operator
+
+.. math:: \sum_{i, j, \sigma_1, \sigma_2} A_{i \sigma_1 j \sigma_2} c_{i \sigma_1}c_{j \sigma_2}^{\dagger} (c_{i\sigma_1}^{\dagger}c_{j\sigma_2}).
+
+For example, the dynamical spin susceptibilities can be calculated by
+defining :math:`\hat{O}` as
+
+.. math:: \hat{O} = \hat{S}({\bf k}) = \sum_{j}\hat{S}_j^z e^{i  {\bf k} \cdot \bf {r}_j} = \sum_{j}\frac{1}{2} (c_{j\uparrow}^{\dagger}c_{j\uparrow}-c_{j\downarrow}^{\dagger}c_{j\downarrow})e^{i  {\bf k} \cdot \bf {r}_j}.
+
+There are two modes implemented in :math:`{\cal H}\Phi`. One is the
+continued fraction expansion method by using Lanczos method
+ [#]_ and the other is the shifted Krylov
+method [#]_ . See the reference
+for the details of each algorithm.
+
+.. [#] \E. Dagotto, Rev. Mod. Phys. **66**, 763-840 (1994).
+.. [#] \S.Yamamoto, T. Sogabe, T. Hoshi, S.-L. Zhang, T. Fujiwara, Journal of the Physical Society of Japan **77**, 114713 (2008).

manual/v3.5.2/en/html/_sources/algorithm/FullDiagonalization_en.rst.txt

@@ -0,0 +1,30 @@
+.. highlight:: none
+
+Full Diagonalization method
+===========================
+
+Overview
+--------
+
+We generate the matrix of :math:`\hat{\mathcal H }` by using the real space configuration 
+:math:`| \psi_j \rangle`\(:math:`j=1\cdots d_{\rm H}`, where :math:`d_{\rm H}` is the dimension of the Hilbert space): 
+:math:`{\mathcal H }_{ij}= \langle \psi_i | \hat {\mathcal H } | \psi_j \rangle`.
+By diagonalizing this matrix,
+we can obtain all the eigenvalues :math:`E_{i}` and eigenvectors :math:`|\Phi_i\rangle` (:math:`i=1 \cdots d_{\rm H}`). 
+In the diagonalization, we use a LAPACK routine, such as ``dsyev`` or ``zheev``.
+We also calculate and output
+the expectation values :math:`A_i \equiv \langle \Phi_i | {\hat A} | \Phi_i\rangle`.
+These values are used for the finite-temperature calculations.
+
+Finite-temperature calculations
+-------------------------------
+
+From
+:math:`A_i \equiv \langle \Phi_i | {\hat A} | \Phi_i\rangle`,
+we calculate the finite-temperature properties by using the relation 
+
+.. math::
+
+   \langle {\hat A}\rangle=\frac{\sum_{i=1}^N A_i {\rm  e}^{-\beta E_i}}{\sum_{i=1}^N{\rm  e}^{-\beta E_i}}.
+
+The calculation should be performed by using the own postscripts.