Merge pull request #71 from BoothGroup/nuke_moments

Remove moments
BoothGroup · Aug 9, 2024 · 7a06aba · 7a06aba
2 parents c4c4133 + f25d921
commit 7a06aba
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Showing 8 changed files with 16 additions and 1,201 deletions.
diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml
@@ -15,10 +15,10 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - {python-version: "3.9", os: ubuntu-latest, documentation: True}
-          - {python-version: "3.10", os: ubuntu-latest, documentation: False}
-          - {python-version: "3.11", os: ubuntu-latest, documentation: False}
-          - {python-version: "3.12", os: ubuntu-latest, documentation: False}
+          - {python-version: "3.9", os: ubuntu-latest, documentation: True, coverage: True}
+          - {python-version: "3.10", os: ubuntu-latest, documentation: False, coverage: True}
+          - {python-version: "3.11", os: ubuntu-latest, documentation: False, coverage: True}
+          - {python-version: "3.12", os: ubuntu-latest, documentation: False, coverage: False}
 
     steps:
       - uses: actions/checkout@v2
@@ -39,12 +39,19 @@ jobs:
           python -m isort ebcc/ --diff --check-only --verbose
           python -m flake8 ebcc/ --verbose
           python -m mypy ebcc/ --verbose
-      - name: Run unit tests
+      - name: Run unit tests with coverage
         run: |
           python -m pip install pytest pytest-cov
           pytest --cov ebcc/
+        if: matrix.coverage
+      - name: Run unit tests
+        run: |
+          python -m pip install pytest
+          pytest
+        if: ${{ ! matrix.coverage }}
       - name: Upload coverage to Codecov
         uses: codecov/codecov-action@v3
         with:
           token: ${{ secrets.CODECOV_TOKEN }}
           verbose: true
+        if: matrix.coverage
diff --git a/ebcc/cc/base.py b/ebcc/cc/base.py
@@ -875,156 +875,6 @@ def hbar_matvec_ee(
         res = util.Namespace(**{key.rstrip("new"): val for key, val in res.items()})
         return res
 
-    def make_ip_mom_bras(
-        self,
-        eris: Optional[ERIsInputType] = None,
-        amplitudes: Optional[Namespace[SpinArrayType]] = None,
-        lambdas: Optional[Namespace[SpinArrayType]] = None,
-    ) -> tuple[SpinArrayType, ...]:
-        """Get the bra vectors to construct IP-EOM moments.
-
-        Args:
-            eris: Electron repulsion integrals.
-            amplitudes: Cluster amplitudes.
-            lambdas: Cluster lambda amplitudes.
-
-        Returns:
-            Bra vectors for IP-EOM moments.
-        """
-        func, kwargs = self._load_function(
-            "make_ip_mom_bras",
-            eris=eris,
-            amplitudes=amplitudes,
-            lambdas=lambdas,
-        )
-        res: tuple[SpinArrayType, ...] = func(**kwargs)
-        return res
-
-    def make_ea_mom_bras(
-        self,
-        eris: Optional[ERIsInputType] = None,
-        amplitudes: Optional[Namespace[SpinArrayType]] = None,
-        lambdas: Optional[Namespace[SpinArrayType]] = None,
-    ) -> tuple[SpinArrayType, ...]:
-        """Get the bra vectors to construct EA-EOM moments.
-
-        Args:
-            eris: Electron repulsion integrals.
-            amplitudes: Cluster amplitudes.
-            lambdas: Cluster lambda amplitudes.
-
-        Returns:
-            Bra vectors for EA-EOM moments.
-        """
-        func, kwargs = self._load_function(
-            "make_ea_mom_bras",
-            eris=eris,
-            amplitudes=amplitudes,
-            lambdas=lambdas,
-        )
-        res: tuple[SpinArrayType, ...] = func(**kwargs)
-        return res
-
-    def make_ee_mom_bras(
-        self,
-        eris: Optional[ERIsInputType] = None,
-        amplitudes: Optional[Namespace[SpinArrayType]] = None,
-        lambdas: Optional[Namespace[SpinArrayType]] = None,
-    ) -> tuple[SpinArrayType, ...]:
-        """Get the bra vectors to construct EE-EOM moments.
-
-        Args:
-            eris: Electron repulsion integrals.
-            amplitudes: Cluster amplitudes.
-            lambdas: Cluster lambda amplitudes.
-
-        Returns:
-            Bra vectors for EE-EOM moments.
-        """
-        func, kwargs = self._load_function(
-            "make_ee_mom_bras",
-            eris=eris,
-            amplitudes=amplitudes,
-            lambdas=lambdas,
-        )
-        res: tuple[SpinArrayType, ...] = func(**kwargs)
-        return res
-
-    def make_ip_mom_kets(
-        self,
-        eris: Optional[ERIsInputType] = None,
-        amplitudes: Optional[Namespace[SpinArrayType]] = None,
-        lambdas: Optional[Namespace[SpinArrayType]] = None,
-    ) -> tuple[SpinArrayType, ...]:
-        """Get the ket vectors to construct IP-EOM moments.
-
-        Args:
-            eris: Electron repulsion integrals.
-            amplitudes: Cluster amplitudes.
-            lambdas: Cluster lambda amplitudes.
-
-        Returns:
-            Ket vectors for IP-EOM moments.
-        """
-        func, kwargs = self._load_function(
-            "make_ip_mom_kets",
-            eris=eris,
-            amplitudes=amplitudes,
-            lambdas=lambdas,
-        )
-        res: tuple[SpinArrayType, ...] = func(**kwargs)
-        return res
-
-    def make_ea_mom_kets(
-        self,
-        eris: Optional[ERIsInputType] = None,
-        amplitudes: Optional[Namespace[SpinArrayType]] = None,
-        lambdas: Optional[Namespace[SpinArrayType]] = None,
-    ) -> tuple[SpinArrayType, ...]:
-        """Get the ket vectors to construct EA-EOM moments.
-
-        Args:
-            eris: Electron repulsion integrals.
-            amplitudes: Cluster amplitudes.
-            lambdas: Cluster lambda amplitudes.
-
-        Returns:
-            Ket vectors for EA-EOM moments.
-        """
-        func, kwargs = self._load_function(
-            "make_ea_mom_kets",
-            eris=eris,
-            amplitudes=amplitudes,
-            lambdas=lambdas,
-        )
-        res: tuple[SpinArrayType, ...] = func(**kwargs)
-        return res
-
-    def make_ee_mom_kets(
-        self,
-        eris: Optional[ERIsInputType] = None,
-        amplitudes: Optional[Namespace[SpinArrayType]] = None,
-        lambdas: Optional[Namespace[SpinArrayType]] = None,
-    ) -> tuple[SpinArrayType, ...]:
-        """Get the ket vectors to construct EE-EOM moments.
-
-        Args:
-            eris: Electron repulsion integrals.
-            amplitudes: Cluster amplitudes.
-            lambdas: Cluster lambda amplitudes.
-
-        Returns:
-            Ket vectors for EE-EOM moments.
-        """
-        func, kwargs = self._load_function(
-            "make_ee_mom_kets",
-            eris=eris,
-            amplitudes=amplitudes,
-            lambdas=lambdas,
-        )
-        res: tuple[SpinArrayType, ...] = func(**kwargs)
-        return res
-
     @abstractmethod
     def energy_sum(self, *args: str, signs_dict: Optional[dict[str, str]] = None) -> NDArray[float]:
         """Get a direct sum of energies.

diff --git a/ebcc/eom/base.py b/ebcc/eom/base.py
@@ -14,7 +14,7 @@
 from ebcc.core.precision import types
 
 if TYPE_CHECKING:
-    from typing import Any, Callable, Optional, Union
+    from typing import Any, Callable, Optional
 
     from ebcc.cc.base import BaseEBCC, ERIsInputType, SpaceType, SpinArrayType
     from ebcc.core.ansatz import Ansatz
@@ -171,34 +171,6 @@ def diag(self, eris: Optional[ERIsInputType] = None) -> NDArray[float]:
         """
         pass
 
-    @abstractmethod
-    def bras(self, eris: Optional[ERIsInputType] = None) -> Namespace[SpinArrayType]:
-        """Get the bra vectors.
-
-        Args:
-            eris: Electronic repulsion integrals.
-
-        Returns:
-            Bra vectors.
-        """
-        pass
-
-    @abstractmethod
-    def kets(self, eris: Optional[ERIsInputType] = None) -> Namespace[SpinArrayType]:
-        """Get the ket vectors.
-
-        Args:
-            eris: Electronic repulsion integrals.
-
-        Returns:
-            Ket vectors.
-        """
-        pass
-
-    def dot_braket(self, bra: NDArray[float], ket: NDArray[float]) -> Union[float, NDArray[float]]:
-        """Compute the dot product of a bra and ket."""
-        return np.dot(bra, ket)
-
     def get_pick(
         self, guesses: Optional[NDArray[float]] = None, real_system: bool = True
     ) -> PickFunctionType:
@@ -353,27 +325,6 @@ def davidson(
 
     kernel = davidson
 
-    @abstractmethod
-    def moments(
-        self,
-        nmom: int,
-        eris: Optional[ERIsInputType] = None,
-        amplitudes: Optional[Namespace[SpinArrayType]] = None,
-        hermitise: bool = True,
-    ) -> SpinArrayType:
-        """Construct the moments of the EOM Hamiltonian.
-
-        Args:
-            nmom: Number of moments.
-            eris: Electronic repulsion integrals.
-            amplitudes: Cluster amplitudes.
-            hermitise: Hermitise the moments.
-
-        Returns:
-            Moments of the EOM Hamiltonian.
-        """
-        pass
-
     @property
     def nmo(self) -> Any:
         """Get the number of MOs."""