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sctk: Commit

Superconducting Toolkit用メインリポジトリ


Commit MetaInfo

Revisión94d2c659b26b53eca7add4adebe4fb6a26cd3dc5 (tree)
Tiempo2022-04-13 14:11:21
AutorMitsuaki Kawamura <kawamitsuaki@gmai...>
CommiterMitsuaki Kawamura

Log Message

Update manual

Cambiar Resumen

Diferencia incremental

--- a/SCTK/Doc/en/conf.py
+++ b/SCTK/Doc/en/conf.py
@@ -54,9 +54,9 @@ copyright = u'2017, Mitsuaki Kawamura'
5454 # built documents.
5555 #
5656 # The short X.Y version.
57-version = '1.0'
57+version = '1.1'
5858 # The full version, including alpha/beta/rc tags.
59-release = '1.0.0'
59+release = '1.1.0'
6060
6161 # The language for content autogenerated by Sphinx. Refer to documentation
6262 # for a list of supported languages.
@@ -122,7 +122,7 @@ html_theme_options = {
122122
123123 # The name of an image file (relative to this directory) to place at the top
124124 # of the sidebar.
125-#html_logo = None
125+html_logo = "../figs/sctk.png"
126126
127127 # The name of an image file (within the static path) to use as favicon of the
128128 # docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32
--- a/SCTK/Doc/en/program.rst
+++ b/SCTK/Doc/en/program.rst
@@ -50,7 +50,7 @@ The format of the input file is as follows:
5050 last_q =
5151 nci =
5252 laddxc =
53- ecutwfc =
53+ ecutfock =
5454 nq1 =
5555 nq2 =
5656 nq3 =
@@ -105,7 +105,7 @@ last_q Positive Number of Last :math:`{\bf q}` for computing scree
105105 laddxc 0 or 1 0 Specify the approximation used in the calculation of
106106 screened Coulomb interaction. 0 : RPA, 1: Adiabatic LDA.
107107 lsf 0 or 1 0 Whether the spin-fluctuation is computed (1) or not (0)
108-ecutwfc Real Same as pw.x_ Cutoff of plane waves for the polarization function. [Ry].
108+ecutfock Real Same as pw.x_ Cutoff of plane waves for the polarization function. [Ry].
109109 nq1, nq2, nq3 Positive Same as The :math:`{\bf k}` mesh of the Kohn-Sham orbitals.
110110 integer :math:`{\bf k}` It must be the same as the :ref:`twingrid` input.
111111 mesh of a2Fsave
@@ -156,7 +156,10 @@ conv_thr Positive 1.0e-15 The convergence threshold for the gap eq
156156 number gap function becomes lower than it,
157157 the system is thought to be converged. Ry unit.
158158 filedyn String "matdyn" It must be the same as filedyn in ph.x_.
159-spin_fluc Logical .False. If .True., the spin-fluctuation is included.
159+spin_fluc Logical .False. If .True., the spin-fluctuation :ref:`[3] <ref>` is included.
160+scdft_kernel Positive 1 1: Lüders2005 :ref:`[4] <ref>`, 2: Sanna2020 :ref:`[5] <ref>`
161+ integer
162+lz_coulomb Logical .False. Coulomb renormalization :ref:`[6] <ref>`
160163 ================ ========= ============ ===================================================================
161164
162165 Data files
@@ -272,13 +275,6 @@ The following files are generated in the directory where program runs.
272275
273276 - :ref:`veldat`
274277
275-.. note::
276-
277- Currently, SCTK does not support ultrasoft pseudopotentials or
278- projector augumented wave (PAW) because of the lack of the treatment
279- of the augumentation charge.
280- Therefore, please use norm-coserving pseudopotentials such as SG15.
281-
282278 .. _lambdamuk:
283279
284280 lambda_mu_k : Electron-phonon parameter at each orbital
--- a/SCTK/Doc/en/ref.rst
+++ b/SCTK/Doc/en/ref.rst
@@ -4,7 +4,21 @@ Reference
44 =========
55
66 [1] M. Kawamura, R. Akashi, S. Tsuneyuki,
7-`Phys. Rev. B 95, 054506 (2017) <http://link.aps.org/doi/10.1103/PhysRevB.95.054506>`_;
7+`Phys. Rev. B 95, 054506 (2017) <https://doi.org/10.1103/PhysRevB.101.134511>`_;
88 `arXiv:1610.07329 <https://arxiv.org/abs/1610.07329>`_.
99
10-[2] M. Kawamura, Y. Hizume, T. Ozaki, `arXiv:1911.06481 <https://arxiv.org/abs/1911.06481>`_.
10+[2] K. Tsutsumi, Y. Hizume, M. Kawamura, R. Akashi, and S. Tsuneyuki,
11+`Phys. Rev. B 102, 214515 (2020) <https://doi.org/10.1103/PhysRevB.102.214515>`_;
12+`arXiv:1911.06481 <https://arxiv.org/abs/1911.06481>`_.
13+
14+[3] F. Essenberger, A. Sanna, A. Linscheid, F. Tandetzky, G. Profeta, P. Cudazzo, and E. K. U. Gross,
15+`Phys. Rev. B 90, 214504 (2014) <https://doi.org/10.1103/PhysRevB.90.214504>`_.
16+
17+[4] M. Lüders, M. A. L. Marques, N. N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, and E. K. U. Gross,
18+`Phys. Rev. B 72, 024545 (2005) <https://doi.org/10.1103/PhysRevB.72.024545>`_.
19+
20+[5] A. Sanna, C. Pellegrini, and E. K. U. Gross,
21+`Phys. Rev. Lett. 125, 057001 (2020) <https://doi.org/10.1103/PhysRevLett.125.057001>`_.
22+
23+[6] A. Davydov, A. Sanna, C. Pellegrini, J. K. Dewhurst, S. Sharma, and E. K. U. Gross,
24+`Phys. Rev. B 102, 214508 (2020) <https://doi.org/10.1103/PhysRevB.102.214508>`_
--- a/SCTK/Doc/ja/conf.py
+++ b/SCTK/Doc/ja/conf.py
@@ -54,9 +54,9 @@ copyright = u'2017, Mitsuaki Kawamura'
5454 # built documents.
5555 #
5656 # The short X.Y version.
57-version = '1.0'
57+version = '1.1'
5858 # The full version, including alpha/beta/rc tags.
59-release = '1.0.0'
59+release = '1.1.0'
6060
6161 # The language for content autogenerated by Sphinx. Refer to documentation
6262 # for a list of supported languages.
@@ -122,7 +122,7 @@ html_theme_options = {
122122
123123 # The name of an image file (relative to this directory) to place at the top
124124 # of the sidebar.
125-#html_logo = None
125+html_logo = "../figs/sctk.png"
126126
127127 # The name of an image file (within the static path) to use as favicon of the
128128 # docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32
--- a/SCTK/Doc/ja/program.rst
+++ b/SCTK/Doc/ja/program.rst
@@ -46,7 +46,7 @@ Superconducting Toolkitのメインプログラム sctk.x の機能は次のと
4646 last_q =
4747 nci =
4848 laddxc =
49- ecutwfc =
49+ ecutfock =
5050 nq1 =
5151 nq2 =
5252 nq3 =
@@ -95,8 +95,8 @@ last_q 正の整数 既約 遮蔽Coulomb/スピンゆらぎ
9595 :math:`{\bf q}`
9696 点数
9797 laddxc 0 or 1 0 遮蔽を計算するときの近似のレベルを指定する. 0 : RPA, 1: 断熱的LDA.
98-lsf 0 or 1 0 スピンゆらぎ相互作用を計算する(1)かしない(0)か
99-ecutwfc 実数 pw.x_ での値 分極関数を計算するときの平面波カットオフ [Ry].
98+lsf 0 or 1 0 スピンゆらぎ相互作用 :ref:`[3] <ref>` を計算する(1)かしない(0)か
99+ecutfock 実数 pw.x_ での値 分極関数を計算するときの平面波カットオフ [Ry].
100100 nq1, nq2, nq3 正の整数 a2Fsaveの 波動関数データの :math:`{\bf k}` 点メッシュ.
101101 :math:`{\bf k}` :ref:`twingrid` の入力と同じにしなければならない.
102102 点メッシュ数と
@@ -134,7 +134,9 @@ electron_maxstep 正の整数 100 ギャップ方程式を反復法で
134134 conv_thr 正の実数 1.0e-15 ギャップ方程式を反復法で解くときの,
135135 新旧のギャップ関数の差の2乗平均に対する収束判定のしきい値. 単位 Ry.
136136 filedyn 文字列 "matdyn" ph.x_ の filedyn と同じにしなければならない。
137-spin_fluc 論理型 .False. .True. にするとスピン揺らぎを含める。
137+spin_fluc 論理型 .False. .True. にするとスピン揺らぎ :ref:`[3] <ref>` を含める。
138+scdft_kernel 正の整数 1 1: Lüders2005 :ref:`[4] <ref>`, 2: Sanna2020 :ref:`[5] <ref>`
139+lz_coulomb 論理型 .False. Coulomb renormalization :ref:`[6] <ref>`
138140 ================ ======== ============ ===================================================================
139141
140142 入出力ファイル
@@ -243,13 +245,6 @@ kel : 遮蔽Coulomb/スピン揺らぎ媒介相互作用
243245
244246 - :ref:`veldat`
245247
246-.. note::
247-
248- 現時点ではSCTKでは augumentation charge を無視しているため,
249- ウルトラソフト擬ポテンシャルや projector augumented wave (PAW)
250- には対応していない.
251- したがってSG15等のノルム保存擬ポテンシャルを使う必要がある.
252-
253248 .. _lambdamuk:
254249
255250 lambda_mu_k : 軌道ごとの電子フォノンパラメーター
--- a/SCTK/Doc/ja/ref.rst
+++ b/SCTK/Doc/ja/ref.rst
@@ -4,7 +4,21 @@
44 ========
55
66 [1] M. Kawamura, R. Akashi, S. Tsuneyuki,
7-`Phys. Rev. B 95, 054506 (2017) <http://link.aps.org/doi/10.1103/PhysRevB.95.054506>`_;
7+`Phys. Rev. B 95, 054506 (2017) <https://doi.org/10.1103/PhysRevB.101.134511>`_;
88 `arXiv:1610.07329 <https://arxiv.org/abs/1610.07329>`_.
99
10-[2] M. Kawamura, Y. Hizume, T. Ozaki, `arXiv:1911.06481 <https://arxiv.org/abs/1911.06481>`_.
10+[2] K. Tsutsumi, Y. Hizume, M. Kawamura, R. Akashi, and S. Tsuneyuki,
11+`Phys. Rev. B 102, 214515 (2020) <https://doi.org/10.1103/PhysRevB.102.214515>`_;
12+`arXiv:1911.06481 <https://arxiv.org/abs/1911.06481>`_.
13+
14+[3] F. Essenberger, A. Sanna, A. Linscheid, F. Tandetzky, G. Profeta, P. Cudazzo, and E. K. U. Gross,
15+`Phys. Rev. B 90, 214504 (2014) <https://doi.org/10.1103/PhysRevB.90.214504>`_.
16+
17+[4] M. Lüders, M. A. L. Marques, N. N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, and E. K. U. Gross,
18+`Phys. Rev. B 72, 024545 (2005) <https://doi.org/10.1103/PhysRevB.72.024545>`_.
19+
20+[5] A. Sanna, C. Pellegrini, and E. K. U. Gross,
21+`Phys. Rev. Lett. 125, 057001 (2020) <https://doi.org/10.1103/PhysRevLett.125.057001>`_.
22+
23+[6] A. Davydov, A. Sanna, C. Pellegrini, J. K. Dewhurst, S. Sharma, and E. K. U. Gross,
24+`Phys. Rev. B 102, 214508 (2020) <https://doi.org/10.1103/PhysRevB.102.214508>`_
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