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Correct some spelling error
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doc/algorithm_implementation/ctseg.rst

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@@ -8,7 +8,7 @@ Double expansion
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The segment-picture continuous-time quantum Monte Carlo algorithm
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(CTSEG), in its double expansion version, is based on an expansion of the partition function in powers of the
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hybridization function :math:`\Delta(\tau)` and perprendicular spin-spin interaction
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hybridization function :math:`\Delta(\tau)` and perpendicular spin-spin interaction
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:math:`J_{\perp} (\tau)`. Details can be found in [#ctqmc1]_ [#ctqmc2]_. The partition function is :math:`Z = \int [Dc][D\overline{c}]e^{-\mathcal{S}[c,\overline{c}]}`,
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with the action :math:`\mathcal{S}` given by
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@@ -25,7 +25,7 @@ with the action :math:`\mathcal{S}` given by
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Here :math:`\beta` is the inverse temperature, :math:`a` denote orbital indices, :math:`\sigma` spin indices (:math:`\sigma = \uparrow, \downarrow`),
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:math:`n_a \equiv \sum_{\sigma} n_{a\sigma}`, :math:`s_a^{\xi} \equiv \frac{1}{2} \sum_{\sigma \sigma'} \overline{c}_{a\sigma}
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\sigma_{\sigma \sigma'}^{\xi} c_{a \sigma'}` and :math:`\sigma^{\xi}` are the Pauli matrices. :math:`\overline{c}_{a\sigma}(\tau)`
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and :math:`c_{a\sigma}(\tau)` are the :math:`\beta`-antiperiodic Grassman fields corresponding to the fermion
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and :math:`c_{a\sigma}(\tau)` are the :math:`\beta`-antiperiodic Grassmann fields corresponding to the fermion
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creation and annihilation operators on the impurity, respectively.
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This action can be recast as
@@ -72,9 +72,9 @@ where :math:`w_{\rm loc}` is the local trace factor:
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w_{\rm loc} = \langle \psi \vert e^{-S_{\rm loc}} c(v_1)\overline{c}(u_1) \dots c(v_n) \overline{c}(u_n) s^+(\alpha_1)s^-(\beta_1) \dots s^+(\alpha_k) s^-(\beta_k) \vert \psi \rangle.
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We have denoted :math:`\vert \Psi \rangle` the basis states of the isolated impurity and :math:`S_{\rm loc}` the corresponsing action.
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We have denoted :math:`\vert \Psi \rangle` the basis states of the isolated impurity and :math:`S_{\rm loc}` the corresponding action.
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:math:`[\Delta]` is the matrix with elements :math:`[\Delta]_{ij} = \Delta(u_i - v_j)` and :math:`q` is a permutation
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of :math:`(1, \dots, k)`. We chose to regoup all the possible permutations of the "hybridized" operators into a determinant
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of :math:`(1, \dots, k)`. We chose to regroup all the possible permutations of the "hybridized" operators into a determinant
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because it allows for numerically fast updates, while there is no advantage to regrouping the permutations of the spin
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operators into a permanent.
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@@ -96,7 +96,7 @@ The static trace factor is
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w_{\rm st}(U_{ab}, \mu_a) = \exp \left[ -\sum_{a \neq b} U_{ab} O_{ab} + \sum_a \mu_a \ell_a \right].
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Here :math:`O_{ab}` is the overlap between the segments of colors a and b, and :math:`\ell_a` is the occupied length in color a.
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Here :math:`O_{ab}` is the overlap between the segments of colors :math:`a` and :math:`b`, and :math:`\ell_a` is the occupied length in color a.
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In the presence of dynamical interactions, the static trace factor is computed with a renormalized interaction and chemical potential:
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:math:`\tilde U_{ab} = U_{ab} - 2 K'_{ab}(0)` and :math:`\tilde \mu_{a} = \mu_a + K'_{aa}(0)`.
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doc/algorithm_implementation/implementation_notes.rst

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@@ -17,7 +17,7 @@ the set of results (``results.hpp``) and the ``solve`` method. The latter runs
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the QMC calculation for a given set of inputs, and given the additional ``solve_params`` (see ``params.hpp``).
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The solve method works with three structures: ``params_t p`` (the set of all parameters), ``configuration_t config``
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(the Monte Carlo configuration, see below) and ``work_data_t wdata``, that contains all the data and auxillary
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(the Monte Carlo configuration, see below) and ``work_data_t wdata``, that contains all the data and auxiliary
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methods that are used by the Monte Carlo moves and measurements. It further defines an instance of the
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`mc_generic <https://triqs.github.io/triqs/latest/documentation/manual/triqs/mc_tools/contents.html>`_ class
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(a component of TRIQS) that takes care of implementing the Metropolis algorithm. The
@@ -54,7 +54,7 @@ operator, and a boolean for each operator indicating whether it is attached to a
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By convention, we orient the imaginary time axis from :math:`\beta` on the left to 0 on the right.
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A segment may be cyclic if :math:`\tau_c < \tau_{c^{\dagger}}`. A line that is occcupied at all times
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A segment may be cyclic if :math:`\tau_c < \tau_{c^{\dagger}}`. A line that is occupied at all times
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(a zeroth order term in the hybridization expansion) is represented by a segment with
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:math:`\tau_{c^{\dagger}} = 0` and :math:`\tau_c = \beta`.
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@@ -64,7 +64,7 @@ and the time corresponding to an :math:`S^-` operator. No orbital indices are st
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The structure of the configuration is inherited from the structure of the hybridization function. The
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hybridization function is matrix-valued, and its line (or column) indices are termed *colors*. The configuration
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consists in a list (``std::vector``) of lists of segments (one per color), and a list of :math:`J_{\perp}` lines.
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consists of a list (``std::vector``) of lists of segments (one per color), and a list of :math:`J_{\perp}` lines.
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The block structure of the hybridization function is irrelevant for the configuration (it is only used for the determinants, see below).
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.. warning::
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The ``work_data`` structure (see ``work_data.hpp``) contains data and methods that are used by the Monte Carlo moves
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and measurements. Most importantly, its construction involves computing the dynamical interaction kernel :math:`K(\tau)`,
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and initializing the determinant for every block of the hybridization matrix :math:`[\Delta]`. ``work_data.hpp`` also
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contains auxillary functions for the Monte Carlo moves: in particular, ``trace_sign``, that computes the sign of the trace
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contains auxiliary functions for the Monte Carlo moves: in particular, ``trace_sign``, that computes the sign of the trace
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from the times of the hybridized operators stored in the ``dets`` object.
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Determinants
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Each block is a ``det_manip`` object. The ``det_manip`` class is a part of TRIQS, which implements
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a fast computation of the change to :math:`\mathrm{det}[\Delta]` upon insertion or removal of a line
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and column in :math:`[\Delta]`. The ``det_manip`` object is constructed from the input hybridization function
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via an "adaptor" that specifies how it is to be callled (see ``dets.hpp``). The alias ``det_t`` is used for the
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via an "adaptor" that specifies how it is to be called (see ``dets.hpp``). The alias ``det_t`` is used for the
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type of :math:`[\Delta]`.
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.. warning::

doc/guide/moves.rst

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@@ -84,7 +84,7 @@ Insert spin segment
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Randomly choose a color :math:`i` (spin up or spin down) and a segment :math:`[\tau, \tau']` within that color. The other color is denoted :math:`j`.
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Choose two random (but ordered) times :math:`\tau_1` and :math:`\tau_1'` within that segment. Try replacing :math:`[\tau, \tau']` with :math:`[\tau, \tau_1]`
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and :math:`[\tau_1, \tau']` in color :math:`i`, inserting :math:`[\tau_1, \tau_1']` in color :math:`j`, and inserting a :math:`J_{\perp}` line
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and :math:`[\tau_1', \tau']` in color :math:`i`, inserting :math:`[\tau_1, \tau_1']` in color :math:`j`, and inserting a :math:`J_{\perp}` line
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between :math:`\tau_1` and :math:`\tau_1'`.
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This move is enabled if there is a non-zero :math:`J_{\perp}(\tau)`.
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:width: 80%
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Randomly choose a :math:`J_{\perp}` line. If its two endpoints are connected by a segment :math:`[\tau_1, \tau_1']` in color :math:`i`, find the segments
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:math:`[\tau, \tau_1]` and :math:`[\tau_1, \tau']` that it connects in color :math:`j`. Try removing the :math:`J_{\perp}` line and segment
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:math:`[\tau_1, \tau_1']` in color :math:`i`, and replacing :math:`[\tau, \tau_1]` and :math:`[\tau_1, \tau']` in color :math:`j` with a single
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:math:`[\tau, \tau_1]` and :math:`[\tau_1', \tau']` that it connects in color :math:`j`. Try removing the :math:`J_{\perp}` line and segment
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:math:`[\tau_1, \tau_1']` in color :math:`i`, and replacing :math:`[\tau, \tau_1]` and :math:`[\tau_1', \tau']` in color :math:`j` with a single
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segment :math:`[\tau, \tau']`.
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This move is enabled if there is a non-zero :math:`J_{\perp}(\tau)`.

doc/guide/step_by_step.rst

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@@ -157,7 +157,7 @@ Chemical potential
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------------------
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The orbital-dependent chemical potential is passed to the solver as the solve parameter ``hartree_shift`` (see below),
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a list with one value per color. For example, for the single-orgital problem::
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a list with one value per color. For example, for the single-orbital problem::
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hartree_shift = [mu, mu]
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@@ -178,7 +178,7 @@ The dynamical density-density interaction :math:`D(\tau)` (see :doc:`CTSEG algor
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D_tau = GfImTime(indices = range(n_colors), beta = beta, statistic = "Boson", n_points = n_tau_k)
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It is a matrix Green's function, for which no block strucutre is explicitly enforced. The data in
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It is a matrix Green's function, for which no block structure is explicitly enforced. The data in
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``D_tau`` can be specified manually (``D_tau.data = ...``) or by using an analytical expression.
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For example::
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Spin-spin interaction
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---------------------
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The prependicular spin-spin interaction :math:`J_{\perp}(\tau)` (see :doc:`CTSEG algorithm <../algorithm_implementation/ctseg>`) is initialized as::
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The perpendicular spin-spin interaction :math:`J_{\perp}(\tau)` (see :doc:`CTSEG algorithm <../algorithm_implementation/ctseg>`) is initialized as::
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Jperp_tau = GfImTime(indices = [0], beta = beta, statistic = "Boson", n_points = n_tau_k)
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density correlation functions) can be time-consuming, and they are off by default. For example, to turn the improved estimator
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measurement on, one should set ``solve_params["measure_ft"] = True``.
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* **Move control**. All the :doc:`Monte Carlo moves <moves>` can be switched on and off. This functionality exists to faciliate testing
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* **Move control**. All the :doc:`Monte Carlo moves <moves>` can be switched on and off. This functionality exists to facilitate testing
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for developers. The solver chooses the relevant moves depending on its inputs, and regular users should not need move control.
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The complete list of parameters is available :doc:`here <../_ref/triqs_ctseg.solver.Solver.solve>`.
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In the presence of dynamical interactions, these are renormalized values, different from the input parameters contained
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in ``h_int`` and ``hartree_shift`` (see :doc:`CTSEG algorithm <../algorithm_implementation/ctseg>`).
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After it is done accumulating, the solver prints the average acceptance rates. Very low acceptance rates for all moves (below 0.1)
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After it is done accumulating, the solver prints the average acceptance rates. Very low acceptance rates for all moves (below 0.01)
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are generally a sign that something went wrong. However, some of the moves (``split_spin_segment``, ``regroup_spin_segment``)
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often have low acceptance rates, even if the calculation runs as it should.
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doc/index.rst

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@@ -4,7 +4,7 @@ The Segment Picture Solver
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**************************
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The :ref:`TRIQS-based <triqslibs:welcome>` hybridization-expansion **segment picture** solver (CTSEG)
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can tackle the generic problem of a quantum impurity coupled to an external environement (bath). The "impurity" can
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can tackle the generic problem of a quantum impurity coupled to an external environment (bath). The "impurity" can
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be any set of orbitals, on one or several atoms. The CTSEG solver supports (possibly retarded) density-density
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and spin-spin interactions on the impurity. Under these restrictions, it provides better performance than the generic
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`CTHYB <https://triqs.github.io/cthyb/latest/>`_ solver, that supports generic local interaction vertices.
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Here :math:`\beta` is the inverse temperature, :math:`a` denote orbital indices, :math:`\sigma` spin indices (:math:`\sigma = \uparrow, \downarrow`),
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:math:`n_a \equiv \sum_{\sigma} n_{a\sigma}`, :math:`s_a^{\xi} \equiv \frac{1}{2} \sum_{\sigma \sigma'} \overline{c}_{a\sigma}
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\sigma_{\sigma \sigma'}^{\xi} c_{a \sigma'}` and :math:`\sigma^{\xi}` are the Pauli matrices. :math:`\overline{c}_{a\sigma}(\tau)`
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and :math:`c_{a\sigma}(\tau)` are the :math:`\beta`-antiperiodic Grassman fields corresponding to the fermion
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and :math:`c_{a\sigma}(\tau)` are the :math:`\beta`-antiperiodic Grassmann fields corresponding to the fermion
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creation and annihilation operators on the impurity, respectively. :math:`\Delta_{ab}^{\sigma \sigma'}(\tau)`
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is the hybridization function, that accounts for particle exchange between the impurity and the bath, and
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:math:`\mathcal{U}_{ab} (\tau)` and :math:`\mathcal{J}_{a}^{\xi} (\tau)` are the (dynamical)

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