From 4f99cef70d1144b358bda6d9715fc12084323242 Mon Sep 17 00:00:00 2001 From: "T.Aoyama" Date: Thu, 30 Nov 2023 09:25:11 +0900 Subject: [PATCH] manual revised: index rule of extended orbitals explicitly stated --- .../rpa/filespecification/inputfiles/interaction.rst | 2 +- .../uhfk/filespecification/config/index_config.rst | 9 +++++++++ .../filespecification/inputfiles_uhfk/interaction.rst | 4 ++++ .../rpa/filespecification/inputfiles/interaction.rst | 2 +- .../uhfk/filespecification/config/index_config.rst | 7 +++++++ .../filespecification/inputfiles_uhfk/interaction.rst | 2 ++ 6 files changed, 24 insertions(+), 2 deletions(-) diff --git a/docs/en/source/rpa/filespecification/inputfiles/interaction.rst b/docs/en/source/rpa/filespecification/inputfiles/interaction.rst index cea2352..da3eaca 100644 --- a/docs/en/source/rpa/filespecification/inputfiles/interaction.rst +++ b/docs/en/source/rpa/filespecification/inputfiles/interaction.rst @@ -140,6 +140,6 @@ Usage rules - The translation vectors need to be enclosed within the CellShape. If the range of ``r_x``, ``r_y``, or ``r_z`` exceeds the extent of ``x``, ``y``, or ``z`` dimension of CellShape, the program terminates with an error. -- When ``mode.enable_spin_orbital`` is set to ``true``, the orbital indices of Transfer term are interpreted as the extended orbital indices including spin degree of freedom that ranges from 1 to :math:`2 N_\text{orbital}`. Otherwise, only the entries with the orbital indices from 1 to :math:`N_\text{orbital}` are taken into account. +- When ``mode.enable_spin_orbital`` is set to ``true``, the orbital indices of Transfer term are interpreted as the extended orbital indices including spin degree of freedom that ranges from 1 to :math:`2 N_\text{orbital}`, in which the indices :math:`1 \dots N_\text{orbital}` correspond to spin-up, and the indices :math:`N_\text{orbital}+1 \dots 2N_\text{orbital}` correspond to spin-down. Otherwise, only the entries with the orbital indices from 1 to :math:`N_\text{orbital}` are taken into account. .. raw:: latex diff --git a/docs/en/source/uhfk/filespecification/config/index_config.rst b/docs/en/source/uhfk/filespecification/config/index_config.rst index c3eee9d..2181134 100644 --- a/docs/en/source/uhfk/filespecification/config/index_config.rst +++ b/docs/en/source/uhfk/filespecification/config/index_config.rst @@ -48,6 +48,15 @@ Parameters **Description :** If ``true``, include the Fock term in the Hamiltonian, otherwise, exclude it (Hartree approximation). +- ``enable_spin_orbital`` (default value is ``false``) + + **Type :** + Boolean + + **Description :** + This parameter specifies whether to allow spin-orbital interaction. + If it is set to true, the orbital indices in Transfer term are interpreted in the way that they include the orbital index :math:`\alpha` and the spin index :math:`s` by :math:`\alpha + N_\text{orb} \cdot s`. + ``mode.param`` section ================================ diff --git a/docs/en/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst b/docs/en/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst index c54d07c..d0ec016 100644 --- a/docs/en/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst +++ b/docs/en/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst @@ -136,4 +136,8 @@ Usage rules - The unspecified elements of the coefficient matrix are assumed to be zero. +- The translation vectors need to be enclosed within the CellShape. If the range of ``r_x``, ``r_y``, or ``r_z`` exceeds the extent of ``x``, ``y``, or ``z`` dimension of CellShape, the program terminates with an error. + +- When ``mode.enable_spin_orbital`` is set to ``true``, the orbital indices of Transfer term are interpreted as the extended orbital indices including spin degree of freedom that ranges from 1 to :math:`2 N_\text{orbital}`, in which the indices :math:`1 \dots N_\text{orbital}` correspond to spin-up, and the indices :math:`N_\text{orbital}+1 \dots 2N_\text{orbital}` correspond to spin-down. Otherwise, only the entries with the orbital indices from 1 to :math:`N_\text{orbital}` are taken into account. + .. raw:: latex diff --git a/docs/ja/source/rpa/filespecification/inputfiles/interaction.rst b/docs/ja/source/rpa/filespecification/inputfiles/interaction.rst index 50d86b9..ee67bf3 100644 --- a/docs/ja/source/rpa/filespecification/inputfiles/interaction.rst +++ b/docs/ja/source/rpa/filespecification/inputfiles/interaction.rst @@ -127,7 +127,7 @@ - 並進ベクトルは全て ``CellShape`` 内に収まるとします。 ``r_x``, ``r_y``, ``r_z`` の範囲が ``CellShape`` のx,y,z軸のサイズを超える場合はエラーで終了します。 -- ``mode.enable_spin_orbital`` が ``true`` の場合、Transfer項の軌道のインデックスはスピン自由度を含む一般化軌道インデックスと読み替え、1〜 :math:`2 N_\text{orbital}` の値をとります。 ``mode.enable_spin_orbital`` が ``false`` の場合は、インデックスの範囲が 1〜 :math:`N_\text{orbital}` の行のみ考慮します。 +- ``mode.enable_spin_orbital`` が ``true`` の場合、Transfer項の軌道のインデックスはスピン自由度を含む一般化軌道インデックスと読み替え、1〜 :math:`2 N_\text{orbital}` の値をとります。1〜 :math:`N_\text{orbital}` が spin up、:math:`N_\text{orbital}+1` 〜 :math:`2 N_\text{orbital}` が spin down に対応します。 ``mode.enable_spin_orbital`` が ``false`` の場合は、インデックスの範囲が 1〜 :math:`N_\text{orbital}` の行のみ考慮します。 .. raw:: latex diff --git a/docs/ja/source/uhfk/filespecification/config/index_config.rst b/docs/ja/source/uhfk/filespecification/config/index_config.rst index f07e8a1..0a69d96 100644 --- a/docs/ja/source/uhfk/filespecification/config/index_config.rst +++ b/docs/ja/source/uhfk/filespecification/config/index_config.rst @@ -42,6 +42,13 @@ TOML形式 **説明 :** ``true`` の場合にはFock項を考慮し、 ``false`` の場合にはHartree項のみ取り扱います。 +- ``enable_spin_orbital`` + + **形式 :** bool型 (デフォルトは false) + + **説明 :** スピン軌道相互作用を有効にします。Transfer項の軌道のインデックスはスピン自由度を含む形に解釈されます。インデックスの対応は、軌道 :math:`\alpha` とスピン :math:`s` に対して :math:`\alpha + N_\text{orb} \cdot s` となります。 + + ``mode.param`` セクション ================================ diff --git a/docs/ja/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst b/docs/ja/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst index 3a579b4..61c69f2 100644 --- a/docs/ja/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst +++ b/docs/ja/source/uhfk/filespecification/inputfiles_uhfk/interaction.rst @@ -125,4 +125,6 @@ - 並進ベクトルは全て ``CellShape`` 内に収まるとします。 ``r_x``, ``r_y``, ``r_z`` の範囲が ``CellShape`` のx,y,z軸のサイズを超える場合はエラーで終了します。 +- ``mode.enable_spin_orbital`` が ``true`` の場合、Transfer項の軌道のインデックスはスピン自由度を含む一般化軌道インデックスと読み替え、1〜 :math:`2 N_\text{orbital}` の値をとります。1〜 :math:`N_\text{orbital}` が spin up、:math:`N_\text{orbital}+1` 〜 :math:`2 N_\text{orbital}` が spin down に対応します。 ``mode.enable_spin_orbital`` が ``false`` の場合は、インデックスの範囲が 1〜 :math:`N_\text{orbital}` の行のみ考慮します。 + .. raw:: latex