feat: add TRIQS gf helpers (#39)

* fix: make get_h_qp helper only return the matrix * docs: reflect change to h_qp helper * feat: helper functions to construct triqs green's functions * chore: added green's function to example * fix: actions and pytest strictness (#37) * fix: make get_h_qp helper only return the matrix * docs: reflect change to h_qp helper * feat: helper functions to construct triqs green's functions * chore: added green's function to example * chore: ignore version file * fix: update actions, use dependabot * fix: typo in gcc-version * fix: ignore triqs errors in pytest * check if ignore warnings works on github * only filter triqs warnings * fix: only make warnings errors in risb, ignore third party * Bump the actions group with 7 updates (#38) Bumps the actions group with 7 updates: | Package | From | To | | --- | --- | --- | | [mathieudutour/github-tag-action](https://github.com/mathieudutour/github-tag-action) | `6.1` | `6.2` | | [actions/upload-artifact](https://github.com/actions/upload-artifact) | `3` | `4` | | [actions/configure-pages](https://github.com/actions/configure-pages) | `3` | `5` | | [actions/download-artifact](https://github.com/actions/download-artifact) | `3` | `4` | | [actions/upload-pages-artifact](https://github.com/actions/upload-pages-artifact) | `2` | `3` | | [actions/deploy-pages](https://github.com/actions/deploy-pages) | `2` | `4` | | [hynek/build-and-inspect-python-package](https://github.com/hynek/build-and-inspect-python-package) | `1` | `2` | Updates `mathieudutour/github-tag-action` from 6.1 to 6.2 - [Release notes](https://github.com/mathieudutour/github-tag-action/releases) - [Commits](mathieudutour/github-tag-action@v6.1...v6.2) Updates `actions/upload-artifact` from 3 to 4 - [Release notes](https://github.com/actions/upload-artifact/releases) - [Commits](actions/upload-artifact@v3...v4) Updates `actions/configure-pages` from 3 to 5 - [Release notes](https://github.com/actions/configure-pages/releases) - [Commits](actions/configure-pages@v3...v5) Updates `actions/download-artifact` from 3 to 4 - [Release notes](https://github.com/actions/download-artifact/releases) - [Commits](actions/download-artifact@v3...v4) Updates `actions/upload-pages-artifact` from 2 to 3 - [Release notes](https://github.com/actions/upload-pages-artifact/releases) - [Commits](actions/upload-pages-artifact@v2...v3) Updates `actions/deploy-pages` from 2 to 4 - [Release notes](https://github.com/actions/deploy-pages/releases) - [Commits](actions/deploy-pages@v2...v4) Updates `hynek/build-and-inspect-python-package` from 1 to 2 - [Release notes](https://github.com/hynek/build-and-inspect-python-package/releases) - [Changelog](https://github.com/hynek/build-and-inspect-python-package/blob/main/CHANGELOG.md) - [Commits](hynek/build-and-inspect-python-package@v1...v2) --- updated-dependencies: - dependency-name: mathieudutour/github-tag-action dependency-type: direct:production update-type: version-update:semver-minor dependency-group: actions - dependency-name: actions/upload-artifact dependency-type: direct:production update-type: version-update:semver-major dependency-group: actions - dependency-name: actions/configure-pages dependency-type: direct:production update-type: version-update:semver-major dependency-group: actions - dependency-name: actions/download-artifact dependency-type: direct:production update-type: version-update:semver-major dependency-group: actions - dependency-name: actions/upload-pages-artifact dependency-type: direct:production update-type: version-update:semver-major dependency-group: actions - dependency-name: actions/deploy-pages dependency-type: direct:production update-type: version-update:semver-major dependency-group: actions - dependency-name: hynek/build-and-inspect-python-package dependency-type: direct:production update-type: version-update:semver-major dependency-group: actions ... Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com> * docs: docstrings for green's functions * feat: calculate triqs gf as numpy arrays * chore: update todo * chore: add helper function make g0 * chore: update examples to show gf usage * Revert "Merge branch 'main' into gf_helpers" This reverts commit a44feb7, reversing changes made to d6345d1. --------- Signed-off-by: dependabot[bot] <support@github.com> Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
thenoursehorse · May 16, 2024 · a2e7aee · a2e7aee
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diff --git a/TODO.md b/TODO.md
@@ -6,7 +6,9 @@ Rotationally invariant slave-bosons.
 - Add kweights tests, DIIS tests, multiple cluster tests, complex SOC tests, 
 all helpers functions (make random inputs and store, because current tests
 have too much structure)
+- Add helpers_triqs tests
 - Fix sensitive to initial R, Lambda guess, make more robust
+- Implement initial guess as R, pdensity, as this will likely be more robust.
 - Get static type hints working for mypy
 - Add verbose output to `LatticeSolver`
 - Add verbose output to `DIIS`
@@ -32,4 +34,5 @@ version 3.2.0
 - Setup github actions
 - single-orbital Hubbard tutorial 
 - action for hatchling version bump (done with tag update action)
-- pipy packaging
+- pipy packaging
+- Green's function helper functions
diff --git a/examples/bilayer_hubbard.py b/examples/bilayer_hubbard.py
@@ -4,10 +4,12 @@
 from triqs.operators import Operator, c_dag, c, n
 from triqs.operators.util.op_struct import set_operator_structure
 from triqs.operators.util.observables import S2_op, N_op
+from triqs.gf import BlockGf, MeshImFreq, MeshProduct
 
 from risb import LatticeSolver
 from risb.kweight import SmearingKWeight
 from risb.embedding import EmbeddingAtomDiag
+from risb.helpers_triqs import get_g0_k_w, get_sigma_w, get_g_qp_k_w, get_g_k_w, get_g_w_loc
 
 # Number of orbitals and spin structure
 n_orb = 2
@@ -82,9 +84,37 @@
 # Effective total spin of a cluster
 total_spin_Op = S2_op(spin_names, n_orb, off_diag=True)
 total_spin = embedding.overlap(total_spin_Op)
+
+# Some different ways to construct some Green's functions
 
+# The k-space and frequency mesh of the problem
+iw_mesh = MeshImFreq(beta=beta, S='Fermion', n_max=64)
+k_iw_mesh = MeshProduct(mk, iw_mesh)
+
+mu = kweight.mu
+
+# Gf constructed from local self-energy
+G0_k_iw = get_g0_k_w(gf_struct=gf_struct, mesh=k_iw_mesh, h0_k=h0_k, mu=mu)
+Sigma_iw = get_sigma_w(mesh=iw_mesh, gf_struct=gf_struct, Lambda=S.Lambda[0], R=S.R[0], h0_loc=S.h0_loc_matrix[0], mu=mu)
+G_k_iw = get_g_k_w(g0_k_w=G0_k_iw, sigma_w=Sigma_iw)
+
+# Gf constructed from quasiparticle Gf
+G_qp_k_iw = get_g_qp_k_w(gf_struct=gf_struct, mesh=k_iw_mesh, h0_kin_k=S.h0_kin_k, Lambda=S.Lambda[0], R=S.R[0], mu=mu)
+G_k_iw2 = get_g_k_w(g_qp_k_w=G_qp_k_iw, R=S.R[0])
+
+# Local Green's functions integrated over k
+G0_iw_loc = get_g_w_loc(G0_k_iw) # this is using the correlated chemical potential, so will not have right filling
+G_qp_iw_loc = get_g_w_loc(G_qp_k_iw)
+G_iw_loc = get_g_w_loc(G_k_iw)
+G_iw_loc2 = get_g_w_loc(G_k_iw2)
+
 # Print out some interesting observables
-with np.printoptions(formatter={'float': '{: 0.4f}'.format}):
+#with np.printoptions(formatter={'float': '{: 0.4f}'.format}):
+with np.printoptions(precision=4, suppress=True):
+    print(f"Filling G0: {G0_iw_loc.total_density().real:.4f}")
+    print(f"Filling G_qp: {G_qp_iw_loc.total_density().real:.4f}")
+    print(f"Filling G: {G_iw_loc.total_density().real:.4f}")
+    print(f"Filling G2: {G_iw_loc2.total_density().real:.4f}")
     for i in range(S.n_clusters):
         for bl, Z in S.Z[i].items():
             print(f"Quasiaprticle weight Z[{bl}] = \n{Z}")

diff --git a/examples/hubbard.py b/examples/hubbard.py
@@ -4,12 +4,12 @@
 from triqs.operators import Operator, n
 from triqs.operators.util.op_struct import set_operator_structure
 from triqs.operators.util.observables import S2_op, N_op
-from triqs.gf import BlockGf, MeshImFreq, MeshProduct
+from triqs.gf import MeshImFreq, MeshProduct
 
 from risb import LatticeSolver
 from risb.kweight import SmearingKWeight
 from risb.embedding import EmbeddingAtomDiag
-from risb.helpers_triqs import get_sigma_w, get_g_qp_k_w, get_g_k_w, get_g_w_loc
+from risb.helpers_triqs import get_g0_k_w, get_sigma_w, get_g_qp_k_w, get_g_k_w, get_g_w_loc
 
 import matplotlib.pyplot as plt
 
@@ -89,36 +89,39 @@ def force_paramagnetic(A):
         # Some different ways to construct some Green's functions
         mu = kweight.mu
 
-        # Non-interacting lattice Green's function
+        # The k-space and frequency mesh of the problem
         iw_mesh = MeshImFreq(beta=beta, S='Fermion', n_max=64)
         k_iw_mesh = MeshProduct(mk, iw_mesh)
-        G0_k_iw = BlockGf(mesh=k_iw_mesh, gf_struct=gf_struct)
-        for bl, gf in G0_k_iw:
-            e_k = tbl.fourier(mk)
-            for k, iw in gf.mesh:
-                gf[k,iw] = 1 / (iw - e_k[k] + mu)
 
-        # Quasiparticle lattice Green's function, local self-energy, lattice Green's function
-        G_qp_k_iw = get_g_qp_k_w(gf_struct=gf_struct, mesh=k_iw_mesh, h0_kin_k=S.h0_kin_k, Lambda=S.Lambda[0], R=S.R[0], mu=mu)
-        Sigma_iw = get_sigma_w(mesh=iw_mesh, gf_struct=gf_struct, Lambda=S.Lambda[0], R=S.R[0], mu=mu)
+        mu = kweight.mu
+
+        # Gf constructed from local self-energy
+        G0_k_iw = get_g0_k_w(gf_struct=gf_struct, mesh=k_iw_mesh, h0_k=h0_k, mu=mu)
+        Sigma_iw = get_sigma_w(mesh=iw_mesh, gf_struct=gf_struct, Lambda=S.Lambda[0], R=S.R[0], h0_loc=S.h0_loc_matrix[0], mu=mu)
         G_k_iw = get_g_k_w(g0_k_w=G0_k_iw, sigma_w=Sigma_iw)
+
+        # Gf constructed from quasiparticle Gf
+        G_qp_k_iw = get_g_qp_k_w(gf_struct=gf_struct, mesh=k_iw_mesh, h0_kin_k=S.h0_kin_k, Lambda=S.Lambda[0], R=S.R[0], mu=mu)
         G_k_iw2 = get_g_k_w(g_qp_k_w=G_qp_k_iw, R=S.R[0])
-
-        # Local Green's functions integrated over k
-        G0_iw_loc = get_g_w_loc(G0_k_iw)
+        
+        # Local Gf integrated over k
+        G0_iw_loc = get_g_w_loc(G0_k_iw) # this is using the correlated chemical potential, so will not have right filling
         G_qp_iw_loc = get_g_w_loc(G_qp_k_iw)
         G_iw_loc = get_g_w_loc(G_k_iw)
         G_iw_loc2 = get_g_w_loc(G_k_iw2)
 
         # Filling of physical electron scales with Z
-        print("G0:", G0_iw_loc.total_density().real)
-        print("G_qp:", G_qp_iw_loc.total_density().real)
-        print("G:", G_iw_loc.total_density().real)
-        print("G2:", G_iw_loc2.total_density().real)
-        print("Z:", S.Z[0]['up'][0,0])
-        print()
+        print(f"Filling G0: {G0_iw_loc.total_density().real:.4f}")
+        print(f"Filling G_qp: {G_qp_iw_loc.total_density().real:.4f}")
+        print(f"Filling G: {G_iw_loc.total_density().real:.4f}")
+        print(f"Filling G2: {G_iw_loc2.total_density().real:.4f}")
+        print(f"Filling Z:: {S.Z[0]['up'][0,0]:.4f}")
 
 fig, axis = plt.subplots(1,2)
 axis[0].plot(U_arr, Z, '-ok')
-axis[0].plot(U_arr, -0.5 + 0.5 * np.sqrt( 1 + 4*np.array(total_spin) ), '-ok')
+axis[0].set_xlabel(r'$U$')
+axis[0].set_ylabel(r'$Z$')
+axis[1].plot(U_arr, -0.5 + 0.5 * np.sqrt( 1 + 4*np.array(total_spin) ), '-ok')
+axis[1].set_xlabel(r'$U$')
+axis[1].set_ylabel(r'$\mathcal{S}$')
 plt.show()