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Pull request overview
This PR expands the user documentation for model Hamiltonian workflows by adding a new LatticeGraph data-class page, substantially enhancing the Model Hamiltonians guide, and updating example scripts used by the docs.
Changes:
- Added comprehensive
LatticeGraphdocumentation and linked it into the data-class index. - Expanded
model_hamiltonians.rstwith sections for Hückel/Hubbard/PPP and Heisenberg/Ising models, plus parameter flexibility and new examples. - Updated/added Python and C++ example scripts for the new documentation; adjusted a test helper to use
QubitHamiltonian.get_real_coefficients().
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Copilot reviewed 9 out of 9 changed files in this pull request and generated 4 comments.
Show a summary per file
| File | Description |
|---|---|
| python/tests/test_model_hamiltonians.py | Simplifies Pauli-term extraction in tests via get_real_coefficients(). |
| docs/source/user/comprehensive/model_hamiltonians.rst | Major doc expansion: overview, model definitions, potentials, and usage examples. |
| docs/source/user/comprehensive/data/lattice_graph.rst | New documentation page for LatticeGraph with usage and serialization examples. |
| docs/source/user/comprehensive/data/index.rst | Adds LatticeGraph into the data-class quick reference and toctree. |
| docs/source/_static/examples/python/model_hamiltonians.py | New/expanded Python example script referenced by the docs. |
| docs/source/_static/examples/python/lattice_graph.py | New Python example script for lattice creation/querying/serialization. |
| docs/source/_static/examples/python/basis_set.py | Adds cleanup of example output files after serialization snippet. |
| docs/source/_static/examples/cpp/model_hamiltonians.cpp | New C++ examples for model Hamiltonians (currently has API/include issues). |
| docs/source/_static/examples/cpp/lattice_graph.cpp | New C++ examples for lattice graphs (currently has include issues). |
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Detailed Coverage ReportsC++ Coverage DetailsPython Coverage DetailsPybind11 Coverage Details |
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Comments suppressed due to low confidence (1)
cpp/include/qdk/chemistry/utils/model_hamiltonians.hpp:309
- In
_build_ppp_integrals,V_ijwas changed toV(i, j)(removing the previous0.5), but the nested loop still iterates over all ordered pairsi != jand each iteration updates bothh1_dense(i,i)andh1_dense(j,j)and also incrementsenergy_offset. This now double-counts the one-body corrections andenergy_offset(e.g., core energy and diagonal shifts become 2× larger than the PPP formula / current unit tests expect). To match the stated convention (“two-body integrals stored without the 1/2 prefactor”) without double counting, either (a) iterate only over unique pairs (e.g.,for (int j = i + 1; j < n; ++j)) while updating both diagonals and the offset once per pair and explicitly writing both(ii|jj)and(jj|ii)entries, or (b) keep thei != jloop but update only theidiagonal per iteration and apply a0.5factor to the scalar/one-body corrections (not the stored two-body integrals).
for (int i = 0; i < n; i++) {
for (int j = 0; j < n; j++) {
if (i == j) continue;
double V_ij = V(i, j);
if (V_ij == 0.0) continue;
// two-body: (ii|jj) = V_ij for both orderings
h2[{i, i, j, j}] += V_ij;
// one-body correction: -sum_{j!=i} V_ij z_j applied to h_ii
h1_dense(i, i) -= V_ij * z(j);
h1_dense(j, j) -= V_ij * z(i);
// scalar offset: 1/2 sum_{i!=j} V_ij z_i z_j = sum_{i<j} V_ij z_i z_j
energy_offset += V_ij * z(i) * z(j);
}
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…odel-hamiltonians-examples-docs
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Copilot reviewed 18 out of 18 changed files in this pull request and generated 7 comments.
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added 2 commits
April 2, 2026 17:30
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Copilot reviewed 18 out of 18 changed files in this pull request and generated 3 comments.
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added 3 commits
April 2, 2026 20:11
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Copilot reviewed 18 out of 18 changed files in this pull request and generated 3 comments.
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wavefunction91
approved these changes
Apr 2, 2026
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