change hartree_shift to chemical_potential

TRIQS · May 25, 2024 · 5ea7ed9 · 5ea7ed9
1 parent c10fea3
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diff --git a/c++/triqs_ctseg/params.cpp b/c++/triqs_ctseg/params.cpp
@@ -29,7 +29,7 @@ void h5_write(h5::group h5group, std::string subgroup_name, solve_params_t const
   h5::group grp = subgroup_name.empty() ? h5group : h5group.create_group(subgroup_name);
 
   h5_write(grp, "h_int", c.h_int);
-  h5_write(grp, "hartree_shift", c.hartree_shift);
+  h5_write(grp, "chemical_potential", c.chemical_potential);
   h5_write(grp, "n_cycles", c.n_cycles);
   h5_write(grp, "length_cycle", c.length_cycle);
   h5_write(grp, "n_warmup_cycles", c.n_warmup_cycles);
@@ -71,7 +71,7 @@ void h5_read(h5::group h5group, std::string subgroup_name, solve_params_t &c) {
   h5::group grp = subgroup_name.empty() ? h5group : h5group.open_group(subgroup_name);
 
   h5_read(grp, "h_int", c.h_int);
-  h5_read(grp, "hartree_shift", c.hartree_shift);
+  h5_read(grp, "chemical_potential", c.chemical_potential);
   h5_read(grp, "n_cycles", c.n_cycles);
   h5_read(grp, "length_cycle", c.length_cycle);
   h5_read(grp, "n_warmup_cycles", c.n_warmup_cycles);

diff --git a/c++/triqs_ctseg/params.hpp b/c++/triqs_ctseg/params.hpp
@@ -30,7 +30,7 @@ struct solve_params_t {
   triqs::operators::many_body_operator h_int;
 
   /// Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)
-  nda::vector<double> hartree_shift = nda::vector<double>{};
+  nda::vector<double> chemical_potential = nda::vector<double>{};
 
   /// Number of QMC cycles
   int n_cycles;

diff --git a/c++/triqs_ctseg/work_data.cpp b/c++/triqs_ctseg/work_data.cpp
@@ -38,9 +38,9 @@ work_data_t::work_data_t(params_t const &p, inputs_t const &inputs, mpi::communi
 
   // Color-dependent chemical potential
   mu = nda::zeros<double>(n_color);
-  if (p.hartree_shift.size() > 0) {
-    ALWAYS_EXPECTS((p.hartree_shift.size() == n_color), "Hartree shift size is not {}", n_color);
-    mu = p.hartree_shift;
+  if (p.chemical_potential.size() > 0) {
+    ALWAYS_EXPECTS((p.chemical_potential.size() == n_color), "Hartree shift size is not {}", n_color);
+    mu = p.chemical_potential;
   }
 
   // .............. Interactions .................

diff --git a/doc/guide/step_by_step.rst b/doc/guide/step_by_step.rst
@@ -156,20 +156,14 @@ If a rotation is required, then the interactions should also be rotated accordin
 Chemical potential
 ------------------
 
-The orbital-dependent chemical potential is passed to the solver as the solve parameter ``hartree_shift`` (see below), 
+The orbital-dependent chemical potential is passed to the solver as the solve parameter ``chemical_potential`` (see below), 
 a list with one value per color. For example, for the single-orbital problem::
 
-    hartree_shift = [mu, mu]
+    chemical_potential = [mu, mu]
 
-.. warning::
-
-    In CTSEG, the meaning of the ``hartree_shift`` parameter is not the same as in CTHYB. In CTHYB, it represents 
-    a shift of the chemical potential with respect to the one already contained in ``G0_iw``. In CTSEG, 
-    ``hartree_shift`` is the full chemical potential with all shifts applied. 
-
-If the list of chemical potentials is extracted from the CTHYB input ``G0_iw`` as above, then::
+.. note::
 
-        hartree_shift_ctseg = [mu_list[i] + hartree_shift_cthyb[i] for i in range(n_colors)]
+    This is different from the Delta interface in CTHYB, which takes ``h0`` (supplied as TRIQS operator) as an input.  
 
 Dynamical density-density interaction
 -------------------------------------
@@ -178,8 +172,14 @@ The dynamical density-density interaction :math:`D(\tau)` (see :doc:`CTSEG algor
 
     D_tau = GfImTime(indices = range(n_colors), beta = beta, statistic = "Boson", n_points = n_tau_k)
 
-It is a matrix Green's function, for which no block structure is explicitly enforced. The data in 
-``D_tau`` can be specified manually (``D_tau.data = ...``) or by using an analytical expression. 
+It is a matrix Green's function, for which no block structure is explicitly enforced. 
+
+.. note::
+
+    The ordering of the rows and columns in ``D_tau`` is consistent with the ordering of the blocks in ``Delta_tau``.  
+
+
+The data in ``D_tau`` can be specified manually (``D_tau.data = ...``) or by using an analytical expression. 
 For example:: 
 
     from triqs.gf.descriptors import Function
@@ -226,15 +226,15 @@ The following parameters need to be specified for every run. For example::
 
     solve_params = {
         "h_int": h_int, 
-        "hartree_shift": hartree_shift,
+        "chemical_potential": chemical_potential,
         "length_cycle": 50,
         "n_warmup_cycles": 20000, 
         "n_cycles": 200000 
         }
 
 * ``h_int`` is the local interaction Hamiltonian (see above).
 
-* ``hartree_shift`` is the total orbital-dependent chemical potential (see above). 
+* ``chemical_potential`` is the total orbital-dependent chemical potential (see above). 
 
 * ``length_cycle`` is the length of a Monte Carlo cycle. Observables are sampled every ``length_cycle`` Monte Carlo moves (either accepted or rejected). 
 
@@ -263,7 +263,7 @@ The CTQMC run is triggered by::
 .. warning::
     The solver prints to the command line the interaction matrix ``U`` and chemical potential ``mu`` that are used internally. 
     In the presence of dynamical interactions, these are renormalized values, different from the input parameters contained 
-    in ``h_int`` and ``hartree_shift`` (see :doc:`CTSEG algorithm <../algorithm_implementation/ctseg>`).
+    in ``h_int`` and ``chemical_potential`` (see :doc:`CTSEG algorithm <../algorithm_implementation/ctseg>`).
 
 After it is done accumulating, the solver prints the average acceptance rates. Very low acceptance rates for all moves (below 0.01)
 are generally a sign that something went wrong. However, some of the moves (``split_spin_segment``, ``regroup_spin_segment``)

diff --git a/python/triqs_ctseg/parameters_solve_params_t.rst b/python/triqs_ctseg/parameters_solve_params_t.rst
@@ -3,7 +3,7 @@
 +=======================================+======================================+=========================================+===================================================================================================================+
 | h_int                                 | triqs::operators::many_body_operator | --                                      | Local Hamiltonian                                                                                                 |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+
-| hartree_shift                         | nda::vector<double>                  | nda::vector<double>{}                   | Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)                                 |
+| chemical_potential                    | nda::vector<double>                  | nda::vector<double>{}                   | Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)                                 |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+
 | n_cycles                              | int                                  | --                                      | Number of QMC cycles                                                                                              |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+

diff --git a/python/triqs_ctseg/solver_core_desc.py b/python/triqs_ctseg/solver_core_desc.py
@@ -140,7 +140,7 @@
 +=======================================+======================================+=========================================+===================================================================================================================+
 | h_int                                 | triqs::operators::many_body_operator | --                                      | Local Hamiltonian                                                                                                 |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+
-| hartree_shift                         | nda::vector<double>                  | nda::vector<double>{}                   | Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)                                 |
+| chemical_potential                    | nda::vector<double>                  | nda::vector<double>{}                   | Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)                                 |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+
 | n_cycles                              | int                                  | --                                      | Number of QMC cycles                                                                                              |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+
@@ -233,7 +233,7 @@
              initializer = """  """,
              doc = r"""Local Hamiltonian""")
 
-c.add_member(c_name = "hartree_shift",
+c.add_member(c_name = "chemical_potential",
              c_type = "nda::vector<double>",
              initializer = """ nda::vector<double>{} """,
              doc = r"""Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)""")

diff --git a/test/c++/anderson.cpp b/test/c++/anderson.cpp
@@ -35,7 +35,7 @@ TEST(CTSEGJ, Anderson) {
 
   // Solve parameters
   param_solve.h_int           = U * n("up", 0) * n("down", 0);
-  param_solve.hartree_shift   = {mu, mu};
+  param_solve.chemical_potential   = {mu, mu};
   param_solve.n_cycles        = n_cycles;
   param_solve.n_warmup_cycles = n_warmup_cycles;
   param_solve.length_cycle    = length_cycle;

diff --git a/test/c++/dynamical_U.cpp b/test/c++/dynamical_U.cpp
@@ -34,7 +34,7 @@ TEST(CTSEGJ, Dynamical_U) {
 
   // Solve parameters
   param_solve.h_int           = U * n("up", 0) * n("down", 0);
-  param_solve.hartree_shift   = {mu, mu};
+  param_solve.chemical_potential   = {mu, mu};
   param_solve.n_cycles        = n_cycles;
   param_solve.n_warmup_cycles = n_warmup_cycles;
   param_solve.length_cycle    = length_cycle;

diff --git a/test/c++/jperp.cpp b/test/c++/jperp.cpp
@@ -35,7 +35,7 @@ TEST(CTSEGJ, J_perp) {
 
   // Solve parameters
   param_solve.h_int           = U * n("up", 0) * n("down", 0);
-  param_solve.hartree_shift   = {mu, mu};
+  param_solve.chemical_potential   = {mu, mu};
   param_solve.n_cycles        = n_cycles;
   param_solve.n_warmup_cycles = n_warmup_cycles;
   param_solve.length_cycle    = length_cycle;

diff --git a/test/c++/spin_spin.cpp b/test/c++/spin_spin.cpp
@@ -35,7 +35,7 @@ TEST(CTSEGJ, Spin_Spin) {
 
   // Solve parameters
   param_solve.h_int           = U * n("up", 0) * n("down", 0);
-  param_solve.hartree_shift   = {mu, mu};
+  param_solve.chemical_potential   = {mu, mu};
   param_solve.n_cycles        = n_cycles;
   param_solve.n_warmup_cycles = n_warmup_cycles;
   param_solve.length_cycle    = length_cycle;

diff --git a/test/python/dimer.py b/test/python/dimer.py
@@ -31,7 +31,7 @@
 gf_struct = [(s, n_orb) for s in block_names] # Green's function structure
 
 ########################################################################
-# --------------- Construct Delta(tau) and hartree_shift ---------------
+# --------------- Construct Delta(tau) and chemical_potential ---------------
 
 # Non-interacting impurity Hamiltonian in matrix representation
 h_0_mat = np.diag(eps - mu)
@@ -54,7 +54,7 @@
 for bl, iw in product(block_names, iw_mesh):
     G0_iw[bl][iw] = linalg.inv(iw.value * np.eye(2*n_orb) - h_tot_mat)[:n_orb, :n_orb]
 
-# Get Delta(iw) and hartree_shift from G0(iw)
+# Get Delta(iw) and chemical_potential from G0(iw)
 def get_h0_Delta(G0_iw):
     h0_lst, Delta_iw = [], G0_iw.copy()
     for bl in G0_iw.indices:
@@ -65,9 +65,9 @@ def get_h0_Delta(G0_iw):
     return h0_lst, Delta_iw
 
 h0_lst, Delta_iw = get_h0_Delta(G0_iw)
-hartree_shift = []
+chemical_potential = []
 for h0 in h0_lst:
-    hartree_shift += [-l for l in linalg.eig(h0)[0].real]
+    chemical_potential += [-l for l in linalg.eig(h0)[0].real]
 
 # Fourier-transform to get Delta(tau)
 tau_mesh = MeshImTime(beta, 'Fermion', n_tau)
@@ -96,7 +96,7 @@ def get_h0_Delta(G0_iw):
 # --------- Solve parameters ----------
 solve_params = {
     'h_int': h_int,
-    'hartree_shift': hartree_shift,
+    'chemical_potential': chemical_potential,
     'n_warmup_cycles': 5000,
     'n_cycles': 50000,
     'length_cycle': 100,

diff --git a/test/python/multiorb.py b/test/python/multiorb.py
@@ -52,7 +52,7 @@
 # Solve parameters
 solve_params = {
     "h_int": h_int,
-    "hartree_shift": [mu] * 2 * n_orb,
+    "chemical_potential": [mu] * 2 * n_orb,
     "length_cycle": 50,
     "n_warmup_cycles": 1000,
     "n_cycles": 10000,

diff --git a/test/python/parameters_solve_params_t.rst b/test/python/parameters_solve_params_t.rst
@@ -3,7 +3,7 @@
 +=======================================+======================================+=========================================+===================================================================================================================+
 | h_int                                 | triqs::operators::many_body_operator | --                                      | Local Hamiltonian                                                                                                 |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+
-| hartree_shift                         | nda::vector<double>                  | nda::vector<double>{}                   | Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)                                 |
+| chemical_potential                         | nda::vector<double>                  | nda::vector<double>{}                   | Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)                                 |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+
 | n_cycles                              | int                                  | --                                      | Number of QMC cycles                                                                                              |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+

diff --git a/test/python/solver_core_desc.py b/test/python/solver_core_desc.py
@@ -140,7 +140,7 @@
 +=======================================+======================================+=========================================+===================================================================================================================+
 | h_int                                 | triqs::operators::many_body_operator | --                                      | Local Hamiltonian                                                                                                 |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+
-| hartree_shift                         | nda::vector<double>                  | nda::vector<double>{}                   | Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)                                 |
+| chemical_potential                         | nda::vector<double>                  | nda::vector<double>{}                   | Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)                                 |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+
 | n_cycles                              | int                                  | --                                      | Number of QMC cycles                                                                                              |
 +---------------------------------------+--------------------------------------+-----------------------------------------+-------------------------------------------------------------------------------------------------------------------+
@@ -233,7 +233,7 @@
              initializer = """  """,
              doc = r"""Local Hamiltonian""")
 
-c.add_member(c_name = "hartree_shift",
+c.add_member(c_name = "chemical_potential",
              c_type = "nda::vector<double>",
              initializer = """ nda::vector<double>{} """,
              doc = r"""Chemical potential (high frequency limit of :math:`G_0^{-1}(i\omega) - i \omega`)""")

diff --git a/test/python/spin_spin.py b/test/python/spin_spin.py
@@ -52,7 +52,7 @@
 # Solve parameters
 solve_params = {
     "h_int": U*n("up", 0)*n("down", 0),
-    "hartree_shift": [mu, mu],
+    "chemical_potential": [mu, mu],
     "length_cycle": 50,
     "n_warmup_cycles": 1000,
     "n_cycles": 10000,

diff --git a/test/python/two_orbitals.py b/test/python/two_orbitals.py
@@ -22,7 +22,7 @@
 # Solve parameters
 solve_params = {
     "h_int": 0*n("up", 0)*n("down", 0),
-    "hartree_shift": [mu] * 2 * n_orb,
+    "chemical_potential": [mu] * 2 * n_orb,
     "length_cycle": 50,
     "n_warmup_cycles": 1000,
     "n_cycles": 10000,