Adapt to: adcc/PR#169 gauge origin dependent operator integrals

ci_env.yml

@@ -4,11 +4,11 @@ channels:
   - nodefaults
 dependencies:
   - libblas=*=*mkl
-  - adcc>=0.15.16
+  - adcc>=0.16.0
   - numpy
   - pytest
   - pytest-cov
   - coveralls
   - zarr>=2,<3
   - ruff
-  - isort
+  - isort

pyproject.toml

@@ -21,7 +21,7 @@ classifiers = [
 requires-python = ">=3.7"
 # Declare any run-time dependencies that should be installed with the package.
 dependencies = [
-    "adcc >= 0.15.16",
+    "adcc >= 0.16.0",
     "numpy >= 1.14",
 ]
 keywords=[
@@ -85,4 +85,5 @@ line-length = 100
 
 [tool.ruff]
 line-length = 100
-ignore = ["E741"]
+lint.ignore = ["E741"]
+lint.extend-select = ["E501"]

respondo/mcd.py

@@ -7,7 +7,7 @@
 from .solve_response import solve_response, transition_polarizability
 
 
-def mcd_bterm(state, property_method=None, **solver_args):
+def mcd_bterm(state, property_method=None, gauge_origin="origin", **solver_args):
     if not isinstance(state, Excitation):
         raise TypeError()
     matrix = construct_adcmatrix(state.parent_state.matrix)
@@ -17,13 +17,14 @@ def mcd_bterm(state, property_method=None, **solver_args):
     mp = matrix.ground_state
 
     dips_el = hf.operators.electric_dipole
-    dips_mag = hf.operators.magnetic_dipole
+    dips_mag = hf.operators.magnetic_dipole(gauge_origin)
     rhss_el = modified_transition_moments(property_method, mp, dips_el)
     rhss_mag = modified_transition_moments(property_method, mp, dips_mag)
 
     # the minus sign is required due to the anti-hermiticity of the magnetic dipole operator
     response_mag = [
-        -1.0 * solve_response(matrix, rhs_mag, omega=0.0, gamma=0.0, **solver_args) for rhs_mag in rhss_mag
+        -1.0 * solve_response(matrix, rhs_mag, omega=0.0, gamma=0.0, **solver_args)
+        for rhs_mag in rhss_mag
     ]
 
     v_f = state.excitation_vector
@@ -53,7 +54,5 @@ def projection(X, bl=None):
     epsilon[2, 1, 0] = epsilon[0, 2, 1] = epsilon[1, 0, 2] = -1
 
     tdip_f = state.transition_dipole_moment
-    # the minus sign accounts for the negative charge, since it is not included in the operators
-    # TODO as soon as PR #190 in adcc is merged: remove minus
-    B = -1.0 * np.einsum("abc,a,bc->", epsilon, tdip_f, term1 + np.transpose(term2))
+    B = np.einsum("abc,a,bc->", epsilon, tdip_f, term1 + np.transpose(term2))
     return B

respondo/sos.py

@@ -99,6 +99,8 @@ def sos_tpa_matrix_resonant(state, final_state=0):
 
 
 def sos_mcd_bterm(state, final_state=0):
+    # Note: there exists only reference data for the gauge origin placed at the
+    # origin of the Cartesian coordinate system!
     term1 = np.zeros((3, 3))
     term2 = np.zeros_like(term1)
 
@@ -126,5 +128,5 @@ def sos_mcd_bterm(state, final_state=0):
     epsilon = np.zeros((3, 3, 3))
     epsilon[0, 1, 2] = epsilon[1, 2, 0] = epsilon[2, 0, 1] = 1
     epsilon[2, 1, 0] = epsilon[0, 2, 1] = epsilon[1, 0, 2] = -1
-    B = -1.0 * np.einsum("abc,a,bc->", epsilon, tdip_f, term1 + term2)
+    B = np.einsum("abc,a,bc->", epsilon, tdip_f, term1 + term2)
     return B

respondo/testdata/0_download_testdata.sh

@@ -2,9 +2,9 @@
 
 # taken from adcc repository, written by @mfherbst
 
-SOURCE="https://wwwagdreuw.iwr.uni-heidelberg.de/respondo_test_data/0.2.0"
+SOURCE="https://wwwagdreuw.iwr.uni-heidelberg.de/respondo_test_data/0.3.0"
 DATAFILES=(
-	data_0.2.0.tar.gz
+	data_0.3.0.tar.gz
 )
 #
 # -----

respondo/testdata/SHA256SUMS

@@ -1 +1 @@
-ed7bf0506c2c9d299529a56a5b4a6c76b9985b2bd2954b8be13abc33375342ed  data_0.2.0.tar.gz
+c94462bb9f2adc4d0be9505b307da9ab71b0ef09aff343d4bd17e95098f712da  data_0.3.0.tar.gz

respondo/testdata/dump_full_diagonalization.py

@@ -9,6 +9,8 @@
 
 
 def main():
+    # Store data for only one gauge origin
+    gauge_origin="origin"
     for case in cases:
         n_singlets = cases[case]
         molecule, basis, method = case.split("_")
@@ -20,9 +22,10 @@ def main():
             # multiplicity=multiplicity,
             # conv_tol_grad=conv_tol_grad,
         )
-        state = adcc.run_adc(method=method, data_or_matrix=scfres, n_singlets=n_singlets)
+        state = adcc.run_adc(method=method, data_or_matrix=scfres,
+                             n_singlets=n_singlets, n_guesses=n_singlets)
         dips = state.reference_state.operators.electric_dipole
-        mdips = state.reference_state.operators.magnetic_dipole
+        mdips = state.reference_state.operators.magnetic_dipole(gauge_origin)
 
         # state to state transition moments
         s2s_tdms = np.zeros((state.size, state.size, 3))
@@ -53,6 +56,12 @@ def main():
                 d = getattr(state, key)
             except NotImplementedError:
                 continue
+            if callable(d):
+                try:
+                    d = d(gauge_origin)
+                except NotImplementedError:
+                    # some properties are not available for every backend
+                    continue
             if not isinstance(d, np.ndarray):
                 continue
             if not np.issubdtype(d.dtype, np.number):