diff --git a/docs/source/release-notes/0.8.rst b/docs/source/release-notes/0.8.rst index 5ad547b1..ebe681e3 100644 --- a/docs/source/release-notes/0.8.rst +++ b/docs/source/release-notes/0.8.rst @@ -155,3 +155,8 @@ Bugfix in :py:func:`.dump_ucf`. - number of materials was not written. It is wor ------ Hotfix for 0.8.11 (Missed imports). + +0.8.13 +------ + +Add the summary message to the :ref:`rad-identify-wannier-centres` script. diff --git a/radtools/__init__.py b/radtools/__init__.py index 04beb76b..5330e8aa 100644 --- a/radtools/__init__.py +++ b/radtools/__init__.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # @@ -21,10 +21,10 @@ """ -__version__ = "0.8.12" +__version__ = "0.8.13" __doclink__ = "rad-tools.org" -__git_hash__ = "c59a9b2bb615c6239aeaaa4b0b73c768f2355eb9" -__release_date__ = "23 November 2023" +__git_hash__ = "058e6bbaeebaae0f63199f98eb38be8f9a134743" +__release_date__ = "4 March 2024" from . import ( diff --git a/radtools/__main__.py b/radtools/__main__.py index e5775a28..8c91e9b9 100644 --- a/radtools/__main__.py +++ b/radtools/__main__.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/_license.py b/radtools/_license.py index fff30984..4741fb45 100644 --- a/radtools/_license.py +++ b/radtools/_license.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/_osfix.py b/radtools/_osfix.py index b4bf151b..27c6f772 100644 --- a/radtools/_osfix.py +++ b/radtools/_osfix.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/constants.py b/radtools/constants.py index f0d5086b..279bf724 100644 --- a/radtools/constants.py +++ b/radtools/constants.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/__init__.py b/radtools/crystal/__init__.py index 750c30f5..5592c917 100644 --- a/radtools/crystal/__init__.py +++ b/radtools/crystal/__init__.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/atom.py b/radtools/crystal/atom.py index bbd8b468..e1ba92c0 100644 --- a/radtools/crystal/atom.py +++ b/radtools/crystal/atom.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/bravais_lattice/__init__.py b/radtools/crystal/bravais_lattice/__init__.py index 8e1fec52..1ae13c25 100644 --- a/radtools/crystal/bravais_lattice/__init__.py +++ b/radtools/crystal/bravais_lattice/__init__.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/bravais_lattice/constructor.py b/radtools/crystal/bravais_lattice/constructor.py index 5ebcc513..e6295cd3 100644 --- a/radtools/crystal/bravais_lattice/constructor.py +++ b/radtools/crystal/bravais_lattice/constructor.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/bravais_lattice/examples.py b/radtools/crystal/bravais_lattice/examples.py index dc4e5756..03fdd0cd 100644 --- a/radtools/crystal/bravais_lattice/examples.py +++ b/radtools/crystal/bravais_lattice/examples.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/bravais_lattice/hs_points.py b/radtools/crystal/bravais_lattice/hs_points.py index 902fecdc..09af902d 100644 --- a/radtools/crystal/bravais_lattice/hs_points.py +++ b/radtools/crystal/bravais_lattice/hs_points.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/bravais_lattice/standardize.py b/radtools/crystal/bravais_lattice/standardize.py index 2beb83f6..8e5c4c0c 100644 --- a/radtools/crystal/bravais_lattice/standardize.py +++ b/radtools/crystal/bravais_lattice/standardize.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/bravais_lattice/variations.py b/radtools/crystal/bravais_lattice/variations.py index 07d7d469..e201e4a4 100644 --- a/radtools/crystal/bravais_lattice/variations.py +++ b/radtools/crystal/bravais_lattice/variations.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/cell.py b/radtools/crystal/cell.py index 1fb00684..468ed18c 100644 --- a/radtools/crystal/cell.py +++ b/radtools/crystal/cell.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/constants.py b/radtools/crystal/constants.py index 07baed79..14ddf185 100644 --- a/radtools/crystal/constants.py +++ b/radtools/crystal/constants.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/crystal.py b/radtools/crystal/crystal.py index 880713b7..4d83fbf5 100644 --- a/radtools/crystal/crystal.py +++ b/radtools/crystal/crystal.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/identify.py b/radtools/crystal/identify.py index 5d4c2a7d..eb9c9686 100644 --- a/radtools/crystal/identify.py +++ b/radtools/crystal/identify.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # @@ -83,7 +83,7 @@ def niggli( A & B & C \\ \xi/2 & \eta/2 & \zeta/2 \end{pmatrix} - + If return_cell == True, then return Niggli cell: (a, b, c, alpha, beta, gamma). Raises @@ -108,7 +108,7 @@ def niggli( Examples -------- Example from [1]_ - (parameters are reproducing :math:`A=9`, :math:`B=27`, :math:`C=4`, + (parameters are reproducing :math:`A=9`, :math:`B=27`, :math:`C=4`, :math:`\xi` = -5, :math:`\eta` = -4, :math:`\zeta = -22`): .. doctest:: @@ -127,7 +127,7 @@ def niggli( >>> print(f"{alpha:.2f} {beta:.2f} {gamma:.2f}") 103.92 109.47 134.88 >>> niggli_matrix_form = rad.niggli(a, b, c, alpha, beta, gamma, verbose=True) - A B C xi eta zeta + A B C xi eta zeta start: 9.00000 27.00000 4.00000 -5.00000 -4.00000 -22.00000 2 appl. to 9.00000 27.00000 4.00000 -5.00000 -4.00000 -22.00000 1 appl. to 9.00000 4.00000 27.00000 -5.00000 -22.00000 -4.00000 diff --git a/radtools/crystal/kpoints.py b/radtools/crystal/kpoints.py index cee07f45..d0532989 100644 --- a/radtools/crystal/kpoints.py +++ b/radtools/crystal/kpoints.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/lattice.py b/radtools/crystal/lattice.py index fe8706c2..bd05b9c6 100644 --- a/radtools/crystal/lattice.py +++ b/radtools/crystal/lattice.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/lattice_plotter.py b/radtools/crystal/lattice_plotter.py index 1b7c4d04..129b36dc 100644 --- a/radtools/crystal/lattice_plotter.py +++ b/radtools/crystal/lattice_plotter.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/crystal/properties.py b/radtools/crystal/properties.py index 02dfbc53..56a1a9e7 100644 --- a/radtools/crystal/properties.py +++ b/radtools/crystal/properties.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/decorate/__init__.py b/radtools/decorate/__init__.py index 04e88e2a..de44e8c2 100644 --- a/radtools/decorate/__init__.py +++ b/radtools/decorate/__init__.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/decorate/array.py b/radtools/decorate/array.py index cdde0647..35c8fadd 100644 --- a/radtools/decorate/array.py +++ b/radtools/decorate/array.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/decorate/axes.py b/radtools/decorate/axes.py index 66ffb1dc..db1bec8b 100644 --- a/radtools/decorate/axes.py +++ b/radtools/decorate/axes.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/decorate/colormap.py b/radtools/decorate/colormap.py index e8b5a317..5b275e2c 100644 --- a/radtools/decorate/colormap.py +++ b/radtools/decorate/colormap.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/decorate/stats.py b/radtools/decorate/stats.py index 1a3d561e..bbd602c0 100644 --- a/radtools/decorate/stats.py +++ b/radtools/decorate/stats.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/dos/__init__.py b/radtools/dos/__init__.py index 3be922de..bfec35bb 100644 --- a/radtools/dos/__init__.py +++ b/radtools/dos/__init__.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/dos/dos.py b/radtools/dos/dos.py index 19d550cb..3423533d 100644 --- a/radtools/dos/dos.py +++ b/radtools/dos/dos.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/dos/fatbands_plotting.py b/radtools/dos/fatbands_plotting.py index 63b10827..7371e26d 100644 --- a/radtools/dos/fatbands_plotting.py +++ b/radtools/dos/fatbands_plotting.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/dos/pdos.py b/radtools/dos/pdos.py index 20360165..12bd2965 100644 --- a/radtools/dos/pdos.py +++ b/radtools/dos/pdos.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/dos/pdos_plotting.py b/radtools/dos/pdos_plotting.py index 5cda7e2b..11b1c0d5 100644 --- a/radtools/dos/pdos_plotting.py +++ b/radtools/dos/pdos_plotting.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/dos/plotting.py b/radtools/dos/plotting.py index 65ba9f65..2246388f 100644 --- a/radtools/dos/plotting.py +++ b/radtools/dos/plotting.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/exceptions.py b/radtools/exceptions.py index f4e64da8..832753c0 100644 --- a/radtools/exceptions.py +++ b/radtools/exceptions.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/geometry.py b/radtools/geometry.py index ae76bdc7..dcc4017b 100644 --- a/radtools/geometry.py +++ b/radtools/geometry.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/io/__init__.py b/radtools/io/__init__.py index ede1edf1..2993d4f6 100644 --- a/radtools/io/__init__.py +++ b/radtools/io/__init__.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # @@ -17,10 +17,10 @@ # along with this program. If not, see <https://www.gnu.org/licenses/>. r""" -The module provides input-output routines. +The module provides input-output routines. It does not mean to absorb all interfaces to the external data formats, -but designed to be the place for the constructor of the internal -data structures from the input data of the external programs, +but designed to be the place for the constructor of the internal +data structures from the input data of the external programs, as well as from the internal-specified formats. """ diff --git a/radtools/io/internal.py b/radtools/io/internal.py index f95db42d..6d2fb754 100644 --- a/radtools/io/internal.py +++ b/radtools/io/internal.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/io/tb2j.py b/radtools/io/tb2j.py index 7d1ab5d4..742b9bfb 100644 --- a/radtools/io/tb2j.py +++ b/radtools/io/tb2j.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/io/vampire.py b/radtools/io/vampire.py index 628955d8..1695e67a 100644 --- a/radtools/io/vampire.py +++ b/radtools/io/vampire.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/io/vasp.py b/radtools/io/vasp.py index 08adfb89..14f0244e 100644 --- a/radtools/io/vasp.py +++ b/radtools/io/vasp.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/magnons/__init__.py b/radtools/magnons/__init__.py index b9f40d04..c3012f94 100644 --- a/radtools/magnons/__init__.py +++ b/radtools/magnons/__init__.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/magnons/diagonalization.py b/radtools/magnons/diagonalization.py index 772789b0..ac6d409b 100644 --- a/radtools/magnons/diagonalization.py +++ b/radtools/magnons/diagonalization.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # @@ -34,10 +34,10 @@ def solve_via_colpa(D): .. math:: - \hat{H} = \sum_{r^{\prime}, r = 1}^m + \hat{H} = \sum_{r^{\prime}, r = 1}^m \hat{\alpha}_{r^{\prime}}^{\dagger}\boldsymbol{\Delta}_1^{r^{\prime}r}\hat{\alpha}_r + - \hat{\alpha}_{r^{\prime}}^{\dagger}\boldsymbol{\Delta}_2^{r^{\prime}r}\hat{\alpha}_{m+r}^{\dagger} + - \hat{\alpha}_{m+r^{\prime}}^{\dagger}\boldsymbol{\Delta}_3^{r^{\prime}r}\hat{\alpha}_r + + \hat{\alpha}_{r^{\prime}}^{\dagger}\boldsymbol{\Delta}_2^{r^{\prime}r}\hat{\alpha}_{m+r}^{\dagger} + + \hat{\alpha}_{m+r^{\prime}}^{\dagger}\boldsymbol{\Delta}_3^{r^{\prime}r}\hat{\alpha}_r + \hat{\alpha}_{m+r^{\prime}}^{\dagger}\boldsymbol{\Delta}_4^{r^{\prime}r}\hat{\alpha}_{m+r}^{\dagger} In a matrix form the Hamiltonian is: @@ -45,10 +45,10 @@ def solve_via_colpa(D): .. math:: \hat{H} = \boldsymbol{\hat{a}}^{\dagger} \boldsymbol{D} \boldsymbol{\hat{a}} - + where - .. math:: + .. math:: \boldsymbol{\hat{a}} = \begin{pmatrix} @@ -86,15 +86,15 @@ def solve_via_colpa(D): Last N eigenvalues are sorted in ascending order. In the case of diagonalization of the magnon Hamiltonian first N eigenvalues are the same as last N eigenvalues, but - in reversed order. It is an array of the diagonal elements of the + in reversed order. It is an array of the diagonal elements of the diagonal matrix :math:`\boldsymbol{E}` from the diagonalized Hamiltonian. G : (2N, 2N) :numpy:`ndarray` - Transformation matrix, which change the basis from the original set of bosonic - operators :math:`\boldsymbol{\hat{a}}` to the set of + Transformation matrix, which change the basis from the original set of bosonic + operators :math:`\boldsymbol{\hat{a}}` to the set of new bosonic operators :math:`\boldsymbol{\hat{c}}` which diagonalize the Hamiltonian: - + .. math:: \boldsymbol{\hat{c}} = \boldsymbol{G} \boldsymbol{\hat{a}} diff --git a/radtools/magnons/dispersion.py b/radtools/magnons/dispersion.py index f6589e32..6286efd1 100644 --- a/radtools/magnons/dispersion.py +++ b/radtools/magnons/dispersion.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/numerical.py b/radtools/numerical.py index 3a07949a..a307ceb8 100644 --- a/radtools/numerical.py +++ b/radtools/numerical.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # @@ -17,7 +17,7 @@ # along with this program. If not, see <https://www.gnu.org/licenses/>. r""" -Collection of small routines and constants, +Collection of small routines and constants, which are used across the whole package. It's purpose is to serve as an "other" folder. @@ -46,7 +46,7 @@ def compare_numerically(x, condition, y, eps=None, rtol=REL_TOL, atol=ABS_TOL): x = y & \text{ not } (x < y - \varepsilon \text{ or } y < x - \varepsilon) \\ x \ne y & x < y - \varepsilon \text{ or } y < x - \varepsilon \end{matrix} - + Parameters ---------- x : float diff --git a/radtools/score/__init__.py b/radtools/score/__init__.py index 117e1d86..0cf7600a 100644 --- a/radtools/score/__init__.py +++ b/radtools/score/__init__.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # @@ -20,16 +20,16 @@ Script interface to the radtools package. The behaviour of the command line interface is defined by the -functions in this module. +functions in this module. The functions are called with the same names as the scripts, -but the prefix "rad-" is removed and "-" are substituted by "_". +but the prefix "rad-" is removed and "-" are substituted by "_". Function`s arguments directly correspond to the full names of the -arguments of the script (i.e. the argument :ref:`rad-extract-tb2j_input-filename` +arguments of the script (i.e. the argument :ref:`rad-extract-tb2j_input-filename` of the script :ref:`rad-extract-tb2j` is passed to the function :py:func:`.extract_tb2j` as the -argument ``input_filename``). +argument ``input_filename``). -Full documentation on the behaviour is available in the +Full documentation on the behaviour is available in the :ref:`scripts-guide`. @@ -48,7 +48,7 @@ .. code-block:: python - from radtools import identify_wannier_centres + from radtools import identify_wannier_centres identify_wannier_centres("seedname_centres.xyz", span = 0.2, output_name="identified_centres") diff --git a/radtools/score/extract_tb2j.py b/radtools/score/extract_tb2j.py index 3df90c78..32985bbc 100644 --- a/radtools/score/extract_tb2j.py +++ b/radtools/score/extract_tb2j.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/score/identify_wannier_centres.py b/radtools/score/identify_wannier_centres.py index 4e7496bf..418dfd74 100644 --- a/radtools/score/identify_wannier_centres.py +++ b/radtools/score/identify_wannier_centres.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # @@ -128,11 +128,18 @@ def manager(input_filename, span=0.1, output_name=""): else: centre[0] = name + # Save the count of centres in atoms + count = {} + # Write the output with open(output_name, "w", encoding="utf-8") as file: file.write(f"{len(atoms) + len(centres):6.0f}\n") file.write(f"{file_stats}") for centre, coordinate in centres: + if centre in count: + count[centre] += 1 + else: + count[centre] = 1 file.write( f"X " + f"{coordinate[0]:14.8f} " @@ -149,6 +156,10 @@ def manager(input_filename, span=0.1, output_name=""): + f" -> {atom}\n" ) cprint(f"Results are in {os.path.abspath(output_name)}", "blue") + count = "\n".join( + [f"{centre:6} -> {amount:4} WF" for centre, amount in count.items()] + ) + print(f"Found:\n{count}") def create_parser(): diff --git a/radtools/score/make_template.py b/radtools/score/make_template.py index 941ba020..d48e8ad4 100644 --- a/radtools/score/make_template.py +++ b/radtools/score/make_template.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/score/plot_dos.py b/radtools/score/plot_dos.py index c51fd252..49317e11 100644 --- a/radtools/score/plot_dos.py +++ b/radtools/score/plot_dos.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/score/plot_fatbands.py b/radtools/score/plot_fatbands.py index 0fdc5870..359b0a13 100644 --- a/radtools/score/plot_fatbands.py +++ b/radtools/score/plot_fatbands.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/score/plot_tb2j.py b/radtools/score/plot_tb2j.py index bc3403a8..23ce6935 100644 --- a/radtools/score/plot_tb2j.py +++ b/radtools/score/plot_tb2j.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/score/plot_tb2j_magnons.py b/radtools/score/plot_tb2j_magnons.py index 78628fb8..0c98e5b3 100644 --- a/radtools/score/plot_tb2j_magnons.py +++ b/radtools/score/plot_tb2j_magnons.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/spinham/__init__.py b/radtools/spinham/__init__.py index 7f0c7446..a33852da 100644 --- a/radtools/spinham/__init__.py +++ b/radtools/spinham/__init__.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/spinham/constants.py b/radtools/spinham/constants.py index 249fc05e..a81982d8 100644 --- a/radtools/spinham/constants.py +++ b/radtools/spinham/constants.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/spinham/hamiltonian.py b/radtools/spinham/hamiltonian.py index 74268e60..917fe90d 100644 --- a/radtools/spinham/hamiltonian.py +++ b/radtools/spinham/hamiltonian.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/spinham/parameter.py b/radtools/spinham/parameter.py index 376617c3..d11bfb7a 100644 --- a/radtools/spinham/parameter.py +++ b/radtools/spinham/parameter.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com # diff --git a/radtools/spinham/template.py b/radtools/spinham/template.py index 2f4f7e90..1a3ea7c0 100644 --- a/radtools/spinham/template.py +++ b/radtools/spinham/template.py @@ -1,5 +1,5 @@ # RAD-tools - program for spin Hamiltonian and magnons. -# Copyright (C) 2022-2023 Andrey Rybakov +# Copyright (C) 2022-2024 Andrey Rybakov # # e-mail: anry@uv.es, web: adrybakov.com #