Merge pull request #75 from issp-center-dev/ft_dev

.github/workflows/linux.yml

@@ -52,4 +52,4 @@ jobs:
       - name: ctest
         working-directory: ${{runner.workspace}}/build
         shell: bash
-        run: ctest -V
+        run: OMP_NUM_THREADS=1 ctest -V

.github/workflows/macos.yml

@@ -44,4 +44,4 @@ jobs:
       - name: ctest
         working-directory: ${{runner.workspace}}/build
         shell: bash
-        run: ctest -V
+        run: OMP_NUM_THREADS=1 ctest -V

NEWS.md

@@ -1,8 +1,9 @@
 # TeNeS v2.0.x Release Notes
 
-## Changes between v2.0.0 and v1.3.2
+## Changes between v2.0.0 and v1.3.3
 
 ### New Features
 
 - Real-time evolution (https://github.com/issp-center-dev/TeNeS/pull/68)
 - Multisite observables (https://github.com/issp-center-dev/TeNeS/pull/69)
+- Finite temperature calculation (https://github.com/issp-center-dev/TeNeS/pull/75)

docs/sphinx/en/file_specification/output_format.rst

@@ -479,3 +479,11 @@ Example::
    2.00000000000000039e-01 1 1 1.63323696507474692e-01 6.12281023136305169e+00 6.12281023136305169e+00 7.83104916294462416e+00
       ... Skipped ...
    4.99999999999993783e+00 1 1 4.61585992965019176e-01 2.16644355600232430e+00 2.16644355600232430e+00 2.29497956495965427e+00
+
+
+For finite temperature calculation mode
+========================================
+
+The formats of the files are the same as those in the real time evolution mode.
+The only difference is that the file name starts with ``FT_`` instead of ``TE_``, and the first column is the inverse temperature :math:`\beta = 1/T` instead of the time :math:`t`.
+

docs/sphinx/en/file_specification/parameter_section.rst

@@ -29,12 +29,17 @@ General parameters for ``tenes``.
   - ``"ground state"``
 
     - Search for the ground state of the Hamiltonian
-    - ``tenes_std`` calculates the imaginary time evolution operator :math:`e^{-\tau H}` from the Hamiltonian
+    - ``tenes_std`` calculates the imaginary time evolution operator :math:`U(\tau) = e^{-\tau H}` from the Hamiltonian :math:`H`
 
   - ``"time evolution"``
 
-    - Calculate the time evolution from the initial state
-    - ``tenes_std`` calculates the time evolution operator :math:`e^{-it H}` from the Hamiltonian
+    - Calculate the time evolution of the observables from the initial state
+    - ``tenes_std`` calculates the time evolution operator :math:`U(t) = e^{-it H}` from the Hamiltonian :math:`H`
+
+  - ``"finite temperature"``
+
+    - Calculate the finite temperature expectation values of the observables
+    - ``tenes_std`` calculates the imaginary time evolution operator :math:`U(\tau) = e^{-\tau H}` from the Hamiltonian :math:`H`
 
 - ``is_real``
 
@@ -93,6 +98,8 @@ Parameters in the simple update procedure.
     - ``tenes_std`` uses it to calculate the imaginary time evolution operator :math:`e^{-\tau H}` from the Hamiltonian
     - ``tenes`` uses it to calculate the time of each measurement
 
+      - For finite temperature calculation, note that the inverse temperature increase :math:`2\tau` at a step because :math:`\rho(\beta + 2\tau) = U(\tau)\rho(\beta)\bar{U}(\tau)`
+
   - When a list is specified, the time step can be changed for each group of time evolution operators
 
 - ``num_step``

docs/sphinx/ja/file_specification/output_format.rst

@@ -480,3 +480,10 @@ multisite 演算子の期待値が出力されます。
    2.00000000000000039e-01 1 1 1.63323696507474692e-01 6.12281023136305169e+00 6.12281023136305169e+00 7.83104916294462416e+00
       ... Skipped ...
    4.99999999999993783e+00 1 1 4.61585992965019176e-01 2.16644355600232430e+00 2.16644355600232430e+00 2.29497956495965427e+00
+
+
+有限温度計算モード
+====================
+
+実時間発展計算モードと同様のファイルが出力されます。
+ファイル名の先頭が ``TE_`` のかわりに ``FT_`` になっていることと、1列目が時間 :math:`t` ではなく逆温度 :math:`\beta = 1/T` になっていることが異なります。

docs/sphinx/ja/file_specification/parameter_section.rst

@@ -30,12 +30,17 @@
   - ``"ground state"``
 
     - 基底状態計算
-    - ``tenes_std`` は虚時間発展演算子を計算します
+    - ``tenes_std`` は虚時間発展演算子 :math:`U(\tau) = \exp(-\tau \mathcal{H})` を計算します
 
   - ``"time evolution"``
 
     - 実時間発展計算
-    - ``tenes_std`` は実時間発展演算子を計算します
+    - ``tenes_std`` は実時間発展演算子 :math:`U(t) = \exp(-it \mathcal{H})` を計算します
+
+  - ``"finite temperature"``
+
+    - 有限温度計算
+    - ``tenes_std`` は虚時間発展演算子 :math:`U(\tau) = \exp(-\tau \mathcal{H})` を計算します
 
 - ``is_real``
 
@@ -93,7 +98,10 @@ simple update に関するパラメータ
   - (虚)時間発展演算子における(虚)時間刻み :math:`\tau` を指定します
 
     - ``tenes_std`` では時間発展演算子を計算するために用いられます
-    - ``tenes`` では各ステップでの経過時間を求めるために用いられます
+    - ``tenes`` では各ステップでの経過時間・逆温度を求めるために用いられます
+
+      - For finite temperature calculation, note that the inverse temperature increase :math:`2\tau` at a step because :math:`\rho(\beta + 2\tau) = U(\tau)\rho(\beta)\bar{U}(\tau)`
+      - 有限温度計算の場合、 :math:`\rho(\beta + 2\tau) = U(\tau)\rho(\beta)\bar{U}(\tau)` なので、 ステップごとに逆温度は :math:`2\tau` だけ増加することに注意してください。
 
   - リストを指定すると、時間発展演算子のグループごとに刻み幅を変えることができます
 

misc/contraction/cont.jl

@@ -336,13 +336,13 @@ function dump_fn_declare(io::IO, tensors::Tensors; lang::AbstractString="cpp", p
         println(io, "typename tensor::value_type")
         println(io, "Contract_$(tensors.nrow)x$(tensors.ncol)(")
         if pass_as_vector
-            println(io, "  std::vector<const tensor*> &C,")
-            println(io, "  std::vector<const tensor*> &eTt,")
-            println(io, "  std::vector<const tensor*> &eTr,")
-            println(io, "  std::vector<const tensor*> &eTb,")
-            println(io, "  std::vector<const tensor*> &eTl,")
-            println(io, "  std::vector<std::vector<const tensor*>> &Tn,")
-            println(io, "  std::vector<std::vector<const tensor*>> &op")
+            println(io, "  const std::vector<const tensor*> &C,")
+            println(io, "  const std::vector<const tensor*> &eTt,")
+            println(io, "  const std::vector<const tensor*> &eTr,")
+            println(io, "  const std::vector<const tensor*> &eTb,")
+            println(io, "  const std::vector<const tensor*> &eTl,")
+            println(io, "  const std::vector<std::vector<const tensor*>> &Tn,")
+            println(io, "  const std::vector<std::vector<const tensor*>> &op")
         else
             args = String[]
             for T in iter

misc/contraction/cont.sh

@@ -0,0 +1,5 @@
+for nrow in 1 2 3; do
+  for ncol in 1 2 3; do
+    julia ./cont.jl --output=${nrow}_${ncol}.dat --pass_as_vector --tdt_path="./tdt.py" ${nrow} ${ncol}
+  done
+done