Merge branch 'develop' into release

issp-center-dev · Jun 14, 2022 · 139ea8d · 139ea8d
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diff --git a/doc/en/locale/de/LC_MESSAGES/filespecification.po b/doc/en/locale/de/LC_MESSAGES/filespecification.po
@@ -1280,7 +1280,7 @@ msgid ""
 "**Description :** If CalcHS=1, an efficient algorithm for generating the "
 "restricted Hilbert space with the specified quantum number is used "
 "(Details of algorithm is shown in "
-"http://qlms.github.io/HPhi/develop/tips.pdf [in Japanese]). Default value"
+"https://www.pasums.issp.u-tokyo.ac.jp/wp-content/themes/HPhi/media/develop/tips.pdf [in Japanese]). Default value"
 " is 1 and the efficient algorithm is used."
 msgstr ""
 

diff --git a/doc/en/locale/de/LC_MESSAGES/howtouse.po b/doc/en/locale/de/LC_MESSAGES/howtouse.po
@@ -345,7 +345,7 @@ msgid "You can download :math:`{\\mathcal H}\\Phi` at the following location."
 msgstr ""
 
 #: ../../howtouse/installation_en.rst:6
-msgid "https://github.com/QLMS/HPhi/releases"
+msgid "https://github.com/issp-center-dev/HPhi/releases"
 msgstr ""
 
 #: ../../howtouse/installation_en.rst:8

diff --git a/doc/en/locale/de/LC_MESSAGES/index.po b/doc/en/locale/de/LC_MESSAGES/index.po
@@ -85,8 +85,8 @@ msgstr ""
 #: ../../index.rst:30
 msgid ""
 "You can download software and source codes of :math:`{\\mathcal H}\\Phi` "
-"from `GitHub page <https://github.com/QLMS/HPhi>`_ or `release page "
-"<https://github.com/QLMS/HPhi/releases>`_."
+"from `GitHub page <https://github.com/issp-center-dev/HPhi>`_ or `release page "
+"<https://github.com/issp-center-dev/HPhi/releases>`_."
 msgstr ""
 
 #: ../../index.rst:34

diff --git a/doc/en/locale/ja/LC_MESSAGES/filespecification.po b/doc/en/locale/ja/LC_MESSAGES/filespecification.po
@@ -1280,7 +1280,7 @@ msgid ""
 "**Description :** If CalcHS=1, an efficient algorithm for generating the "
 "restricted Hilbert space with the specified quantum number is used "
 "(Details of algorithm is shown in "
-"http://qlms.github.io/HPhi/develop/tips.pdf [in Japanese]). Default value"
+"https://www.pasums.issp.u-tokyo.ac.jp/wp-content/themes/HPhi/media/develop/tips.pdf [in Japanese]). Default value"
 " is 1 and the efficient algorithm is used."
 msgstr ""
 

diff --git a/doc/en/locale/ja/LC_MESSAGES/howtouse.po b/doc/en/locale/ja/LC_MESSAGES/howtouse.po
@@ -345,7 +345,7 @@ msgid "You can download :math:`{\\mathcal H}\\Phi` at the following location."
 msgstr ""
 
 #: ../../howtouse/installation_en.rst:6
-msgid "https://github.com/QLMS/HPhi/releases"
+msgid "https://github.com/issp-center-dev/HPhi/releases"
 msgstr ""
 
 #: ../../howtouse/installation_en.rst:8

diff --git a/doc/en/locale/ja/LC_MESSAGES/index.po b/doc/en/locale/ja/LC_MESSAGES/index.po
@@ -85,8 +85,8 @@ msgstr ""
 #: ../../index.rst:30
 msgid ""
 "You can download software and source codes of :math:`{\\mathcal H}\\Phi` "
-"from `GitHub page <https://github.com/QLMS/HPhi>`_ or `release page "
-"<https://github.com/QLMS/HPhi/releases>`_."
+"from `GitHub page <https://github.com/issp-center-dev/HPhi>`_ or `release page "
+"<https://github.com/issp-center-dev/HPhi/releases>`_."
 msgstr ""
 
 #: ../../index.rst:34

diff --git a/doc/en/source/algorithm/Lanczos_en.rst b/doc/en/source/algorithm/Lanczos_en.rst
@@ -147,8 +147,8 @@ Details of implementation
 For the Lanczos method, an initial vector is specified with ``initial_iv``:math:`(\equiv r_s)` defined in an input file for Standard mode or a ModPara file for Expert mode. The type of initial vector can be selected as a real number or complex number by using ``InitialVecType`` in a ModPara file.
 
 
- * For canonical ensemble and ``initial_iv``:math:`\geq 0`
-   A component of a target of the Hilbert space is given by
+ * For canonical ensemble and ``initial_iv``:math:`\geq 0`,
+   a component of a target of the Hilbert space is given by
 
    .. math::
  
@@ -157,8 +157,8 @@ For the Lanczos method, an initial vector is specified with ``initial_iv``:math:
    where :math:`N_{\rm dim}` is the total number of the Hilbert spaces and :math:`N_{\rm dim}/2` is added to avoid selecting a special Hilbert space for a default value ``initial_iv`` :math:`=1`.
    When the type of initial vector is selected as a real number, the coefficient value is given by :math:`1`, while when it is selected as a complex number, the value is given by :math:`(1+i)/\sqrt{2}`.
 
- * For a grand canonical ensemble or ``initial_iv`` :math:`<0`
-   The initial vector is given by using a random generator, i.e., the coefficients of all the components for the initial vector are given by random numbers. The seed is calculated as 
+ * For a grand canonical ensemble or ``initial_iv`` :math:`<0`,
+   the initial vector is given by using a random generator, i.e., the coefficients of all the components for the initial vector are given by random numbers. The seed is calculated as 
 
    .. math::
    

diff --git a/doc/en/source/algorithm/Realtime_en.rst b/doc/en/source/algorithm/Realtime_en.rst
@@ -7,14 +7,14 @@ In :math:`{\mathcal H}\Phi`, real time evolution calculation is done by using th
 
 .. math::
 
- |\Phi (t_n)\rangle = \exp^{-i {\cal H}  \Delta t_n}|\Phi (t_{n-1})\rangle,
+ |\Phi (t_n)\rangle = \exp (-i {\cal H}  \Delta t_n)|\Phi (t_{n-1})\rangle,
 
 where :math:`|\Phi(t_0)\rangle` is an initial wave function and :math:`t_n = \sum_{j=1}^n  \Delta t_j`.
-In calculation, we approximate :math:`\exp^{-i {\cal H}  \Delta t_n}` as
+In calculation, we approximate :math:`\exp (-i {\cal H}  \Delta t_n)` as
 
 .. math::
 
- \exp^{-i {\cal H}  \Delta t_n} =\sum_{l=0}^m \frac{1}{l!}(-i {\cal H}  \Delta t_n)^l .
+ \exp (-i {\cal H}  \Delta t_n) =\sum_{l=0}^m \frac{1}{l!}(-i {\cal H}  \Delta t_n)^l .
 
 Here, the cut-off integer :math:`m` can be set by `ExpandCoef` in `ModPara`.
 We can judge whether the expansion order is enough or not by checking the norm conservation :math:`\langle \Phi (t_n)|\Phi (t_n)\rangle=1` and energy conservation :math:`\langle \Phi (t_n)|\hat{\cal H}|\Phi (t_n)\rangle=E`.
diff --git a/doc/en/source/algorithm/TPQ_en.rst b/doc/en/source/algorithm/TPQ_en.rst
@@ -90,7 +90,8 @@ For the TPQ method, the initial vector is given by using a random generator, i.e
    123432+(n_{\rm run}+1)\times|r_s|+k_{\rm Thread}+N_{\rm Thread} \times k_{\rm Process},
 
 where :math:`r_s` is the number given by an input file and :math:`n_{\rm run}` is the number of runs. :math:`r_s` and the maximum value of :math:`n_{\rm run}` are defined by ``initial_iv`` and ``NumAve`` in an input file for Standard mode or a ModPara file for Expert mode, respectively. Random numbers are generated by using SIMD-oriented Fast Mersenne Twister (dSFMT) [3]_ . We can select the type of initial vector as a real number or complex number by using ``InitialVecType`` in a ModPara file.
-:math:`k_{\rm Thread}, N_{\rm Thread}, and k_{\rm Process}` indicate 
+:math:`k_{\rm Thread}, N_{\rm Thread},`
+and :math:`k_{\rm Process}` indicate 
 the thread ID, number of threads, process ID, respectively;
 the initial vector depends both on ``initial_iv`` and the number of parallelisms.
 

diff --git a/doc/en/source/filespecification/expertmode_en/InterAll_file_en.rst b/doc/en/source/filespecification/expertmode_en/InterAll_file_en.rst
@@ -13,7 +13,9 @@ integrals :math:`I_{ijkl\sigma_1\sigma_2\sigma_3\sigma_4}`,
    {\mathcal H}+=\sum_{i,j,k,l}\sum_{\sigma_1,\sigma_2, \sigma_3, \sigma_4}
    I_{ijkl\sigma_1\sigma_2\sigma_3\sigma_4}c_{i\sigma_1}^{\dagger}c_{j\sigma_2}c_{k\sigma_3}^{\dagger}c_{l\sigma_4}.
 
-For spin, the conditions :math:`i=j` and :math:`k=l` must be satisfied. An example of the file format is as follows.
+For the off-diagonal component, be sure to provide a pair of i1 sigma1 i2 sigma2 i3 sigma3 i4 sigma4 and i4 sigma4 i3 sigma3 i2 sigma2 i1 sigma1.
+For spin, the conditions :math:`i=j` and :math:`k=l` must be satisfied.
+An example of the file format is as follows.
 
 ::
 
@@ -138,4 +140,4 @@ Use rules
 
 .. raw:: latex
 
-   \newpage
+   \newpage
diff --git a/doc/en/source/index.rst b/doc/en/source/index.rst
@@ -27,7 +27,7 @@ This software was developed with the support of \"*Project for advancement of so
 
 Download
 --------
-You can download software and source codes of :math:`{\mathcal H}\Phi` from `GitHub page <https://github.com/QLMS/HPhi>`_ or `release page <https://github.com/QLMS/HPhi/releases>`_.
+You can download software and source codes of :math:`{\mathcal H}\Phi` from `GitHub page <https://github.com/issp-center-dev/HPhi>`_ or `release page <https://github.com/issp-center-dev/HPhi/releases>`_.
 
 
 Contents

diff --git a/doc/ja/locale/de/LC_MESSAGES/filespecification.po b/doc/ja/locale/de/LC_MESSAGES/filespecification.po
@@ -1280,7 +1280,7 @@ msgid ""
 "**Description :** If CalcHS=1, an efficient algorithm for generating the "
 "restricted Hilbert space with the specified quantum number is used "
 "(Details of algorithm is shown in "
-"http://qlms.github.io/HPhi/develop/tips.pdf [in Japanese]). Default value"
+"https://www.pasums.issp.u-tokyo.ac.jp/wp-content/themes/HPhi/media/develop/tips.pdf [in Japanese]). Default value"
 " is 1 and the efficient algorithm is used."
 msgstr ""
 

diff --git a/doc/ja/locale/de/LC_MESSAGES/howtouse.po b/doc/ja/locale/de/LC_MESSAGES/howtouse.po
@@ -345,7 +345,7 @@ msgid "You can download :math:`{\\mathcal H}\\Phi` at the following location."
 msgstr ""
 
 #: ../../howtouse/installation_en.rst:6
-msgid "https://github.com/QLMS/HPhi/releases"
+msgid "https://github.com/issp-center-dev/HPhi/releases"
 msgstr ""
 
 #: ../../howtouse/installation_en.rst:8

diff --git a/doc/ja/locale/de/LC_MESSAGES/index.po b/doc/ja/locale/de/LC_MESSAGES/index.po
@@ -85,8 +85,8 @@ msgstr ""
 #: ../../index.rst:30
 msgid ""
 "You can download software and source codes of :math:`{\\mathcal H}\\Phi` "
-"from `GitHub page <https://github.com/QLMS/HPhi>`_ or `release page "
-"<https://github.com/QLMS/HPhi/releases>`_."
+"from `GitHub page <https://github.com/issp-center-dev/HPhi>`_ or `release page "
+"<https://github.com/issp-center-dev/HPhi/releases>`_."
 msgstr ""
 
 #: ../../index.rst:34

diff --git a/doc/ja/locale/ja/LC_MESSAGES/filespecification.po b/doc/ja/locale/ja/LC_MESSAGES/filespecification.po
@@ -1280,7 +1280,7 @@ msgid ""
 "**Description :** If CalcHS=1, an efficient algorithm for generating the "
 "restricted Hilbert space with the specified quantum number is used "
 "(Details of algorithm is shown in "
-"http://qlms.github.io/HPhi/develop/tips.pdf [in Japanese]). Default value"
+"https://www.pasums.issp.u-tokyo.ac.jp/wp-content/themes/HPhi/media/develop/tips.pdf [in Japanese]). Default value"
 " is 1 and the efficient algorithm is used."
 msgstr ""
 

diff --git a/doc/ja/locale/ja/LC_MESSAGES/howtouse.po b/doc/ja/locale/ja/LC_MESSAGES/howtouse.po
@@ -345,7 +345,7 @@ msgid "You can download :math:`{\\mathcal H}\\Phi` at the following location."
 msgstr ""
 
 #: ../../howtouse/installation_en.rst:6
-msgid "https://github.com/QLMS/HPhi/releases"
+msgid "https://github.com/issp-center-dev/HPhi/releases"
 msgstr ""
 
 #: ../../howtouse/installation_en.rst:8

diff --git a/doc/ja/locale/ja/LC_MESSAGES/index.po b/doc/ja/locale/ja/LC_MESSAGES/index.po
@@ -85,8 +85,8 @@ msgstr ""
 #: ../../index.rst:30
 msgid ""
 "You can download software and source codes of :math:`{\\mathcal H}\\Phi` "
-"from `GitHub page <https://github.com/QLMS/HPhi>`_ or `release page "
-"<https://github.com/QLMS/HPhi/releases>`_."
+"from `GitHub page <https://github.com/issp-center-dev/HPhi>`_ or `release page "
+"<https://github.com/issp-center-dev/HPhi/releases>`_."
 msgstr ""
 
 #: ../../index.rst:34

diff --git a/doc/ja/source/algorithm/Lanczos_ja.rst b/doc/ja/source/algorithm/Lanczos_ja.rst
@@ -69,7 +69,7 @@ Lanczos法では、 :math:`\mathcal{K}_{n}({\mathcal H},\vec{x}_{0})`
    T_{n}=V_{n}^{\dagger}{\mathcal H} V_{n}\end{aligned}
 
 と変形されます。 ここで、
-:math:`V_{n}`\ を\ :math:`\vec{v}_{i}(i=0,1,\dots,n-1)`\ を
+:math:`V_{n}`\ は\ :math:`\vec{v}_{i}(i=0,1,\dots,n-1)`\ を
 並べた行列です。 :math:`T_{n}`\ は三重対角行列であり、 その対角成分は
 :math:`\alpha_{i}`, 副対角成分は\ :math:`\beta_{i}`\ で与えられます。
 この三重対角行列\ :math:`T_{n}`\ の

diff --git a/doc/ja/source/filespecification/expertmode_ja/InterAll_file_ja.rst b/doc/ja/source/filespecification/expertmode_ja/InterAll_file_ja.rst
@@ -14,6 +14,7 @@ InterAll指定ファイル
 
 
 なお、スピンに関して計算する場合には、\ :math:`i=j, k=l`\ となるよう設定してください。
+また、オフダイアゴナル成分については、i1 sigma1 i2 sigma2 i3 sigma3 i4 sigma4 とi4 sigma4 i3 sigma3 i2 sigma2 i1 sigma1 のペアを必ず用意するようにしてください。
 以下にファイル例を記載します。
 
 ::

diff --git a/doc/ja/source/filespecification/standardmode_ja/Parameters_for_time-evolution.rst b/doc/ja/source/filespecification/standardmode_ja/Parameters_for_time-evolution.rst
@@ -17,7 +17,7 @@
    :math:`U_{\rm quench} \sum_i n_{i \uparrow} n_{i \downarrow}`\ が加えられる。
    ``"Pulse Laser"``, ``"AC Laser"``, ``"DC Laser"``\ では、
    ホッピング項に
-   :math:`-\sum_{i j \sigma} t_{i j} \exp[-i{\bf A}(t) \cdot ({\bf R}_i-{\bf R}_j)/(2\pi)] c^dagger_{i \sigma} c_{j \sigma}`
+   :math:`-\sum_{i j \sigma} t_{i j} \exp[-i{\bf A}(t) \cdot ({\bf R}_i-{\bf R}_j)/(2\pi)] c^{\dagger}_{i \sigma} c_{j \sigma}`
    のように位相因子が付く。
    ここで\ :math:`{\bf A}(t)`\ はベクトルポテンシャルであり、
    ``"Pulse Laser"``\ では

diff --git a/doc/ja/source/index.rst b/doc/ja/source/index.rst
@@ -26,7 +26,7 @@ Mitsuaki Kawamura, Kazuyoshi Yoshimi, Takahiro Misawa, Youhei Yamaji, Synge Todo
 
 ダウンロード
 ------------------
-:math:`{\mathcal H}\Phi` のソースコードは `GitHub page <https://github.com/QLMS/HPhi>`_ or `release page <https://github.com/QLMS/HPhi/releases>`_ からダウンロードできます。
+:math:`{\mathcal H}\Phi` のソースコードは `GitHub page <https://github.com/issp-center-dev/HPhi>`_ or `release page <https://github.com/issp-center-dev/HPhi/releases>`_ からダウンロードできます。
 
 
 Contents

diff --git a/samples/tutorial_1.1/run.sh b/samples/tutorial_1.1/run.sh
@@ -1,7 +1,7 @@
-#!/bin/sh
-$1 -s stan1.in
-$1 -s stan2.in
-$1 -s stan3.in
-$1 -s stan4.in
-$1 -s stan5a.in
-$1 -s stan5b.in
+#!/bin/sh
+$1 -s stan1.in
+$1 -s stan2.in
+$1 -s stan3.in
+$1 -s stan4.in
+$1 -s stan5a.in
+$1 -s stan5b.in
diff --git a/samples/tutorial_1.2/run.sh b/samples/tutorial_1.2/run.sh
@@ -1,3 +1,3 @@
-#!/bin/sh
-$1 -s stan1.in
-$1 -s stan2.in
+#!/bin/sh
+$1 -s stan1.in
+$1 -s stan2.in
diff --git a/samples/tutorial_1.3/run.sh b/samples/tutorial_1.3/run.sh
@@ -1,2 +1,2 @@
-#!/bin/sh
-$1 -s stan1.in
+#!/bin/sh
+$1 -s stan1.in
diff --git a/samples/tutorial_1.4/run.sh b/samples/tutorial_1.4/run.sh
@@ -1,5 +1,5 @@
-#!/bin/sh
-$1 -s stan1.in
-$1 -s stan2.in
-$1 -s stan3.in
-$1 -s stan4.in
+#!/bin/sh
+$1 -s stan1.in
+$1 -s stan2.in
+$1 -s stan3.in
+$1 -s stan4.in
diff --git a/samples/tutorial_1.5/run.sh b/samples/tutorial_1.5/run.sh
@@ -1,5 +1,5 @@
-#!/bin/sh
-$1 -sdry stan1.in
-python3 MakeGreen.py
-$1 -e namelist.def
-python3 CalcSq.py 
+#!/bin/sh
+$1 -sdry stan1.in
+python3 MakeGreen.py
+$1 -e namelist.def
+python3 CalcSq.py 
diff --git a/samples/tutorial_1.6/run.sh b/samples/tutorial_1.6/run.sh
@@ -1,3 +1,3 @@
-#!/bin/sh
-python3 MakeDef.py
-$1 -e namelist_cg.def
+#!/bin/sh
+python3 MakeDef.py
+$1 -e namelist_cg.def
diff --git a/samples/tutorial_2.1/run.sh b/samples/tutorial_2.1/run.sh
@@ -1,7 +1,7 @@
-#!/bin/sh
-$1 -s stan1.in
-python3 Finite.py
-$1 -s stan2.in
-python3 AveSSrand.py
-$1 -s stan3.in
-python3 AveFlct.py
+#!/bin/sh
+$1 -s stan1.in
+python3 Finite.py
+$1 -s stan2.in
+python3 AveSSrand.py
+$1 -s stan3.in
+python3 AveFlct.py
diff --git a/samples/tutorial_2.2/run.sh b/samples/tutorial_2.2/run.sh
@@ -1,4 +1,4 @@
-#!/bin/sh
-$1 -s stan1.in
-$1 -s stan2a.in
-python3 AveSSrand.py
+#!/bin/sh
+$1 -s stan1.in
+$1 -s stan2a.in
+python3 AveSSrand.py
diff --git a/samples/tutorial_3.1/run.sh b/samples/tutorial_3.1/run.sh
@@ -1,3 +1,3 @@
-#!/bin/sh
-$1 -s stan1.in
-$1 -s stan2.in
+#!/bin/sh
+$1 -s stan1.in
+$1 -s stan2.in
diff --git a/samples/tutorial_3.2/run.sh b/samples/tutorial_3.2/run.sh
@@ -1,3 +1,3 @@
-#!/bin/sh
-$1 -s stan1.in
-$1 -s stan2.in
+#!/bin/sh
+$1 -s stan1.in
+$1 -s stan2.in
diff --git a/samples/tutorial_4.1/run.sh b/samples/tutorial_4.1/run.sh
@@ -1,3 +1,3 @@
-#!/bin/sh
-$1 -s stan1.in
-$1 -s stan2.in
+#!/bin/sh
+$1 -s stan1.in
+$1 -s stan2.in
diff --git a/samples/tutorial_4.3/run.sh b/samples/tutorial_4.3/run.sh
@@ -1,2 +1,2 @@
-#!/bin/sh
-python spinchain_example.py $1
+#!/bin/sh
+python spinchain_example.py $1
diff --git a/src/CalcByLOBPCG.c b/src/CalcByLOBPCG.c
@@ -135,10 +135,8 @@ static double calc_preshift(
   double k, i;
   double preshift;
 
-  if (fabs(eig) > 10.0) k = trunc(log10(fabs(eig)));
-  else k = 1.0;
-
   if (res < 1.0) {
+    k = trunc(log10(fabs(eig)));
     if (eps_LOBPCG > res) i = ceil(log10(eps_LOBPCG));
     else i = ceil(log10(res));
 
@@ -340,10 +338,10 @@ int LOBPCG_Main(
     ***hwxp/*[0] h*w, [1] h*x, [2] h*p of Ref.1*/,
     *hsub, *ovlp /*Subspace Hamiltonian and Overlap*/,
     **work;
-  double *eig, dnorm, eps_LOBPCG, eigabs_max, preshift, precon, dnormmax, *eigsub;
-  int do_precon = 0;//If = 1, use preconditioning (experimental)
+  double *eig, dnorm, eps_LOBPCG, eigabs_max, preshift, precon, dnormmax, *eigsub, eig_pos_shift;
 
   nsub = 3 * X->Def.k_exct;
+  eig_pos_shift = LargeValue * X->Def.NsiteMPI;
 
   eig = d_1d_allocate(X->Def.k_exct);
   eigsub = d_1d_allocate(nsub);
@@ -421,14 +419,14 @@ int LOBPCG_Main(
         /**@brief
         <li>Preconditioning (Point Jacobi): @f${\bf w}={\hat T}^{-1} {\bf w}@f$</li>
         */
-        if (do_precon == 1) {
-          preshift = calc_preshift(eig[ie], dnorm, eps_LOBPCG);
+        if (X->Def.PreCG == 1) {
+          preshift = calc_preshift(eig[ie]+ eig_pos_shift, dnorm, eps_LOBPCG) - eig_pos_shift;
 #pragma omp parallel for default(none) shared(wxp,ie,list_Diagonal,preshift,i_max,eps_LOBPCG) private(idim,precon)
           for (idim = 1; idim <= i_max; idim++) {
             precon = list_Diagonal[idim] - preshift;
             if(fabs(precon) > eps_LOBPCG) wxp[0][ie][idim] /= precon;
           }
-        }/*if(do_precon == 1)*/
+        }/*if(X->Def.PreCG == 1)*/
         /**@brief
         <li>Normalize residual vector: @f${\bf w}={\bf w}/|w|@f$
         */

diff --git a/src/CalcSpectrumByBiCG.c b/src/CalcSpectrumByBiCG.c
@@ -156,7 +156,9 @@ void InitShadowRes(
   double complex *v4//!<[out] [CheckList::idim_max] shadow residual vector
 )
 {
-  long int idim, iv;
+
+  long int iv;
+  long unsigned int idim;
   int mythread;
   double dnorm;
   /*
-Original file line number
+Diff line change
@@ Expand Up / @@ -14,6 +14,7 @@ InterAll指定ファイル @@
     なお、スピンに関して計算する場合には、\ :math:`i=j, k=l`\ となるよう設定してください。
+    また、オフダイアゴナル成分については、i1 sigma1 i2 sigma2 i3 sigma3 i4 sigma4 とi4 sigma4 i3 sigma3 i2 sigma2 i1 sigma1 のペアを必ず用意するようにしてください。
     以下にファイル例を記載します。
     ::
@@ Expand Down @@