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Merge pull request #13 from adrybakov/main
Add pages with the Hamiltonians
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‎docs/source/index.rst‎

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**Desired duration** Two-three months
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===================== ========================================
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.. toctree::
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:hidden:
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fdp/index
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spinham-zoo/index
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Workflow
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========
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See :ref:`fdp-0` for the description of FDP concept and workflow.
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.. toctree::
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:maxdepth: 1
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fdp/index
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Finalization of the design stage
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================================
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after XX>7 days after the call, then the work will move to the implementation
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stage.
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‎docs/source/spinham-zoo/espins.rst‎

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.. _zoo_espins:
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******
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EspinS
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******
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========= ======================================================================
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========= ======================================================================
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Status Draft
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Links `DOI <https://doi.org/10.1016/j.commatsci.2021.110947>`_,
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`Github <https://github.com/nafiserb/ESpinS>`_
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Languages Fortran90, Python
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========= ======================================================================
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Spin Hamiltonian
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================
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.. math::
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\mathcal{H}
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=&
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\underbrace{\sum_{i}\Delta_i\,(\hat{z}_i\cdot\mathbf{S}_i)^2}_{\text{single-ion term}}
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+
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\underbrace{\sum_{i}\mathbf{B}\cdot\mathbf{S}_i}_{\text{magnetic field}}
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-\\&-
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\underbrace{\frac{1}{2}\sum_{i,j}J_{ij}\,\mathbf{S}_i\cdot\mathbf{S}_j}_{\text{exchange term}}
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+
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\underbrace{\frac{1}{2}\sum_{i,j}\mathbf{D}_{ij}\cdot(\mathbf{S}_i\times\mathbf{S}_j)}_{\text{Dzyaloshinskii-Moriya term}}
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+\\&+
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\underbrace{\frac{1}{2}\sum_{i,j}B_{ij}\left(\mathbf{S}_i\cdot\mathbf{S}_j\right)^2}_{\text{bi-quadratic term}}
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Convention
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==========
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================= ===
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================= ===
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Spin normalized no
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Multiple counting yes
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================= ===

‎docs/source/spinham-zoo/grogu.rst‎

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.. _zoo_grogu:
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*****
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GROGU
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*****
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========= ======================================================================
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========= ======================================================================
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Status Draft
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Links `Docs <https://grogupy.readthedocs.io/en/stable/>`_,
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`DOI <https://doi.org/10.1103/PhysRevB.108.214418>`_,
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`Zenodo <https://zenodo.org/records/17459345>`_
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Languages Python
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========= ======================================================================
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Spin Hamiltonian
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================
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.. math::
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\mathcal{H}
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=
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\frac{1}{2}
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\sum_{i\neq j}
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\boldsymbol{e}_{i}
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\cdot
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\boldsymbol{J}_{ij}
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\cdot
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\boldsymbol{e}_{j}
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+
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\sum_{i}
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\boldsymbol{e}_{i}
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\cdot
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\boldsymbol{K}_{i}
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\cdot
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\boldsymbol{e}_{i},
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where :math:`\boldsymbol{e}_{i} = 1 / (\hbar S_i) \boldsymbol{S}_{i}` is a unit
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vector of the angular momentum vector and :math:`\boldsymbol{J}_{ij}`, and
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:math:`\boldsymbol{K}_{i}` are the exchange and on-site anisotropy tensors
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respectively.
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Convention
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==========
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================= ===
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================= ===
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Spin normalized yes
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Multiple counting yes
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================= ===

‎docs/source/spinham-zoo/index.rst‎

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.. _zoo:
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*******************
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Zoo of Hamiltonians
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*******************
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The status of each page is either "Verified" or "Draft". "Verified" means that
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the page content have been verified by the developer of the respective tool.
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Convention of the spin Hamiltonian is defined by their form (constants before
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the sums) and two properties:
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* Whether spin vectors are normalised or not.
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* ``yes``: :math:`\vert \mathbf{S}_i \vert = 1`
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* ``no``: :math:`\vert \mathbf{S}_i \vert = S_i`
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* Whether multiple counting is implied in the sums or not.
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* ``yes``: both :math:`i \rightarrow j` and :math:`j \rightarrow i` are
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included.
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* ``no``: only one direction is included.
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For multiple counting the example is given for 2-sites terms of the Hamiltonian,
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the same concept is generalizable for terms that involve more than 2 sites.
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.. toctree::
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:maxdepth: 1
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espins
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grogu
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jukkr
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magnopy
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magpie
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mcphase
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questaal
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spinw
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spirit
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sunny
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tb2j
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uppasd
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vampire
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‎docs/source/spinham-zoo/jukkr.rst‎

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.. _zoo_juKKR:
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*****
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juKKR
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*****
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========= ======================================================================
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========= ======================================================================
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Status Draft
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Links `Web <https://jukkr.fz-juelich.de>`_
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Languages Fortran
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========= ======================================================================
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Spin Hamiltonian
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================
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.. math::
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\mathcal{H}
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=
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\sum_{i}
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\mathbf{S}_{i}
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\cdot
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\boldsymbol{A}_{i}
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\cdot
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\mathbf{S}_{i}
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+
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(?)
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\sum_{i,j}
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\mathbf{S}_{i}
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\cdot
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\boldsymbol{J}_{ij}
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\cdot
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\mathbf{S}_{j},
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where first term is a second order onsite magnetic anisotropy and the second
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term is the pairwise interaction between spins, that includes Heisenberg J,
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Dzyaloshinskii-Moriya vector and 5 remaining symmetric anisotropic components.
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Convention
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==========
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================= ===
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================= ===
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Spin normalized ?
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Multiple counting ?
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================= ===

‎docs/source/spinham-zoo/magnopy.rst‎

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.. _zoo_magnopy:
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*******
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Magnopy
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*******
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========= ======================================================================
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========= ======================================================================
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Status Verified
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Links `Docs <https://magnopy.org>`_,
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`Github <https://github.com/magnopy>`_
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Languages Python
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========= ======================================================================
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Spin Hamiltonian
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================
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.. math::
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\mathcal{H}
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=
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\sum_{n=1}^{n=4}
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C_n
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\sum_{\substack{\mu_1,...,\mu_n,\\i_1,...,i_n}}
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J_{\mu_1,...,\mu_n}^{i_1,...,i_n}
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\prod_{m=1}^{n}
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S_{\mu_m}^{i_m}
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where real constants :math:`C_n` are arbitrary and used to support any
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convention.
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Convention
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==========
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================= ===
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================= ===
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Spin normalized any
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Multiple counting any
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================= ===

‎docs/source/spinham-zoo/magpie.rst‎

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.. _zoo_magpie:
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******
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Magpie
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******
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========= ======================================================================
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========= ======================================================================
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Status Draft
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Links `Github <https://github.com/ILLGrenoble/magpie>`_
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Languages C++20
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========= ======================================================================
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Spin Hamiltonian
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================
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.. math::
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\mathcal{H}
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=
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(?)
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\sum_i
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\mathbf{S}_i
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\cdot
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\mathbf{A}_i
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\cdot
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\mathbf{S}_i
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-
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\sum_{i \neq j}
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J_{ij}
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\,
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\mathbf{S}_i
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\cdot
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\mathbf{S}_j
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+(?)
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\sum_{i \neq j}
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\mathbf{D}_{ij}
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\cdot
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\left(
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\mathbf{S}_i
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\times
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\mathbf{S}_j
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\right)
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where :math:`J_{ij}` is a Heisenberg interaction, :math:`\mathbf{D}_{ij}` is a
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Dzyaloshinskii-Moryia interactions and :math:`\mathbf{A}_i` is a single-ion
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anisotropy.
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Convention
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==========
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================= ===
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================= ===
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Spin normalized ?
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Multiple counting ?
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================= ===
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‎docs/source/spinham-zoo/mcphase.rst‎

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.. _zoo_mcphase:
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*******
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McPhase
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*******
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========= ======================================================================
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========= ======================================================================
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Status Draft
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Links `Web <https://mcphase.github.io/webpage/>`_
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Languages (?)
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========= ======================================================================
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Spin Hamiltonian
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================
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TODO
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Convention
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==========
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================= ===
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================= ===
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Spin normalized ?
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Multiple counting ?
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================= ===

‎docs/source/spinham-zoo/questaal.rst‎

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.. _zoo_questaal:
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********
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QUESTAAL
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********
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========= ======================================================================
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========= ======================================================================
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Status Draft
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Links `DOI <https://doi.org/10.1016/j.cpc.2019.107065>`_
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Languages Fortran
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========= ======================================================================
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Spin Hamiltonian
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================
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.. math::
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\mathcal{H}
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=
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-\sum_{ij}
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J_{ij}
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\,
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\mathbf{e}_i
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\cdot
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\mathbf{e}_j
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Convention
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==========
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================= ===
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================= ===
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Spin normalized yes
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Multiple counting yes
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================= ===
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