diff --git a/doc/algorithm_implementation/implementation_notes.rst b/doc/algorithm_implementation/implementation_notes.rst index 6cfd90f..b0605ca 100644 --- a/doc/algorithm_implementation/implementation_notes.rst +++ b/doc/algorithm_implementation/implementation_notes.rst @@ -121,6 +121,7 @@ Automatic tests *************** Several automatic tests are supplied with CTSEG. They run short simulations to assess whether the software functions correctly. + * ``anderson.py``, ``dynamical_U.py``, ``Jperp.py``, ``spin_spin.py`` and ``multiorb.py`` are non-regression tests, that compare their results to a reference generated by CTSEG itself. They cover most situations that might be handled by CTSEG: single or multiple orbitals, static, dynamic or spin-spin interactions. In addition, two tests written directly in C++, ``anderson.cpp`` and ``spin_spin.cpp``, are supplied for developers who may wish to check for non-regression without re-generating the Python wrapper. diff --git a/doc/guide/step_by_step.rst b/doc/guide/step_by_step.rst index 4df622c..39bd8f5 100644 --- a/doc/guide/step_by_step.rst +++ b/doc/guide/step_by_step.rst @@ -22,11 +22,9 @@ They can be conveniently supplied as a Python dictionary:: * ``beta`` is the inverse temperature. -* ``n_tau`` is the number of points of the imaginary time grid on which the input hybridization :math:`\Delta(\tau)` is sampled. - It is also the default number of samples for the measured fermionic two-point functions. +* ``n_tau`` is the number of points of the imaginary time grid on which the input hybridization :math:`\Delta(\tau)` is sampled. It is also the default number of samples for the measured fermionic two-point functions. -* ``n_tau_bosonic`` is the number of points of the imaginary time grid on which the bosonic two-point function inputs (:math:`D_0(\tau)` and :math:`\mathcal{J}_{\perp}(\tau)`) are sampled. - It is also the default number of samples for the measured bosonic two-point functions. +* ``n_tau_bosonic`` is the number of points of the imaginary time grid on which the bosonic two-point function inputs (:math:`D_0(\tau)` and :math:`\mathcal{J}_{\perp}(\tau)`) are sampled. It is also the default number of samples for the measured bosonic two-point functions. Green's function structure -------------------------- @@ -244,6 +242,19 @@ The solver is then accordingly set up as:: The value of ``n_tau_bosonic`` supplied in the ``constr_params`` and the number of points in the :math:`\tau` grids of the :math:`D(\tau)` and :math:`J_{\perp}(\tau)` inputs must match. +Conditions for half-filling +--------------------------- + +For a particle-hole symmetric, spin-symmetric single-orbital problem, the following values of the chemical potential correspond to half-filling (assuming that the orbital energy ``eps`` is 0): + +* In the absence of dynamical density-density interaction: :math:`\mu = U/2`. + +* In the presence of a dynamical density-density interaction :math:`D_{\sigma \sigma'} (\tau)` and possibly a perpendicular spin-spin interaction :math:`J_{\perp}(\tau)`: + +.. math:: + + \mu = \frac{U + [D_{\uparrow\uparrow} + D_{\uparrow \downarrow}](i\omega_n = 0)}{2} + Solve parameters ----------------