Introduction of Property objects (#220)

* [WIP] ElectronicEnergy Property object * Generalize to n-body integrals * Extract fermionic op builder for electronic energy * [WIP] ParticleNumber Property * Fix lint * Add remaining aux_op-based properties * Make tests slow again (as they used to be) * Fix some matrix dimensions We really need to properly handle different bases... * WIP: prepare proper Basis handling * Add simple BasisTransform * Remove register_length from Property base class * Do not use future annotations to support Python 3.6 * Fix lint * Fix _2BodyElectronicIntegrals.to_spin * Fix mypy in CI * Very, VERY (!!!) early PoC vibrational integrals * WIP: some improvements * Add OccupiedModals property * Some cleanup * Fix spell * Fix lint * Allow empty operator initialization * Revert "Allow empty operator initialization" This reverts commit 3692340. * Fix empty op case in VibrationalOp * Simplify some properties * Some naming updates * Fix DipoleMoment * Restructure properties submodule * Fix style * Fix mypy * Fix spell * Prepare property unittests * Prepare properties documentation * Address TODOs in properties.electronic * Fix spell * Address TODOs in properties.vibrational * Add TODOs in structure problem classes * Add unittests for ElectronicIntegrals * Add unittests for HarmonicBasis * Remove unused test directories - electronic bases are merely static files which cannot really be tested - vibrational integrals can basically only be tested as part of the vibrational basis tests * Add HarmonicBasis operator construction tests * Fix lint * Remove unused builder utilities Unfortunately, the UVCC and CHC unittests still rely on one of the removed, private methods. For now, I moved them to the unittest suite but we will properly migrate those tests in the future. * Fix auto-generated docs stubs * Add some TODO marks for the future * Fix spell * De-duplicate code * Use names for special ints/floats * Extract input type validation * Make naming consistent * Remove unused imports * Extract raw testing resources * Fix docstring titles * Fix Property valid type assertion * Add Property base class tests * Add vibrational property tests * Add electronic property tests * Fix linters * Update docstring * Remove interpret method stub from subclasses for now * Make ElectronicBasisTransform variables public * Extract common base class for ElectronicEnergy and DipoleMoment * Replace raw assert statements * Expose ERI_TRUNCATION_LEVEL overwrite option * Fix linters * Fix mypy * Remove unused import * Relocate qiskit_nature.properties to qiskit_nature.properties.second_quantization * Fix mypy in CI * Add missing docs * Extract validation methods * Extract integral threshold * Simplify OccupiedModals Co-authored-by: Dariusz Lasecki <dal@zurich.ibm.com> * Replace bare assert statements Co-authored-by: Dariusz Lasecki <dal@zurich.ibm.com>
qiskit-community · Jun 25, 2021 · b4a46bf · b4a46bf
1 parent bc2162b
commit b4a46bf
Show file tree

Hide file tree

Showing 95 changed files with 3,157 additions and 906 deletions.
diff --git a/.pylintdict b/.pylintdict
@@ -91,6 +91,7 @@ eigensolution
 eigensolver
 eigensolvers
 eigenstate
+eigenstateresult
 eigenstates
 einact
 endian
@@ -360,6 +361,7 @@ untransforms
 uvcc
 vals
 variational
+verbatim
 vibrational
 vibrationalop
 vibro

diff --git a/docs/apidocs/qiskit_nature.properties.rst b/docs/apidocs/qiskit_nature.properties.rst
@@ -0,0 +1,6 @@
+.. _qiskit_nature-properties:
+
+.. automodule:: qiskit_nature.properties
+   :no-members:
+   :no-inherited-members:
+   :no-special-members:
diff --git a/docs/apidocs/qiskit_nature.properties.second_quantization.electronic.bases.rst b/docs/apidocs/qiskit_nature.properties.second_quantization.electronic.bases.rst
@@ -0,0 +1,6 @@
+.. _qiskit_nature-properties-second_quantization-electronic-bases:
+
+.. automodule:: qiskit_nature.properties.second_quantization.electronic.bases
+   :no-members:
+   :no-inherited-members:
+   :no-special-members:
diff --git a/docs/apidocs/qiskit_nature.properties.second_quantization.electronic.integrals.rst b/docs/apidocs/qiskit_nature.properties.second_quantization.electronic.integrals.rst
@@ -0,0 +1,6 @@
+.. _qiskit_nature-properties-second_quantization-electronic-integrals:
+
+.. automodule:: qiskit_nature.properties.second_quantization.electronic.integrals
+   :no-members:
+   :no-inherited-members:
+   :no-special-members:
diff --git a/docs/apidocs/qiskit_nature.properties.second_quantization.electronic.rst b/docs/apidocs/qiskit_nature.properties.second_quantization.electronic.rst
@@ -0,0 +1,6 @@
+.. _qiskit_nature-properties-second_quantization-electronic:
+
+.. automodule:: qiskit_nature.properties.second_quantization.electronic
+   :no-members:
+   :no-inherited-members:
+   :no-special-members:
diff --git a/docs/apidocs/qiskit_nature.properties.second_quantization.rst b/docs/apidocs/qiskit_nature.properties.second_quantization.rst
@@ -0,0 +1,6 @@
+.. _qiskit_nature-properties-second_quantization:
+
+.. automodule:: qiskit_nature.properties.second_quantization
+   :no-members:
+   :no-inherited-members:
+   :no-special-members:
diff --git a/docs/apidocs/qiskit_nature.properties.second_quantization.vibrational.bases.rst b/docs/apidocs/qiskit_nature.properties.second_quantization.vibrational.bases.rst
@@ -0,0 +1,6 @@
+.. _qiskit_nature-properties-second_quantization-vibrational-bases:
+
+.. automodule:: qiskit_nature.properties.second_quantization.vibrational.bases
+   :no-members:
+   :no-inherited-members:
+   :no-special-members:
diff --git a/.../apidocs/qiskit_nature.properties.second_quantization.vibrational.integrals.rst b/.../apidocs/qiskit_nature.properties.second_quantization.vibrational.integrals.rst
@@ -0,0 +1,6 @@
+.. _qiskit_nature-properties-second_quantization-vibrational-integrals:
+
+.. automodule:: qiskit_nature.properties.second_quantization.vibrational.integrals
+   :no-members:
+   :no-inherited-members:
+   :no-special-members:
diff --git a/docs/apidocs/qiskit_nature.properties.second_quantization.vibrational.rst b/docs/apidocs/qiskit_nature.properties.second_quantization.vibrational.rst
@@ -0,0 +1,6 @@
+.. _qiskit_nature-properties-second_quantization-vibrational:
+
+.. automodule:: qiskit_nature.properties.second_quantization.vibrational
+   :no-members:
+   :no-inherited-members:
+   :no-special-members:
diff --git a/qiskit_nature/__init__.py b/qiskit_nature/__init__.py
@@ -41,6 +41,7 @@
    mappers
    operators
    problems
+   properties
    results
    runtime
    transformers

diff --git a/qiskit_nature/operators/second_quantization/fermionic_op.py b/qiskit_nature/operators/second_quantization/fermionic_op.py
@@ -357,3 +357,27 @@ def _to_sparse_label(label):
         return " ".join(
             filter(None, (label_transformation[c].format(i=i) for i, c in enumerate(label)))
         )
+
+    @classmethod
+    def zero(cls, register_length: int) -> "FermionicOp":
+        """Constructs a zero-operator.
+
+        Args:
+            register_length: the length of the operator.
+
+        Returns:
+            The zero-operator of the given length.
+        """
+        return FermionicOp(("I_0", 0.0), register_length=register_length)
+
+    @classmethod
+    def one(cls, register_length: int) -> "FermionicOp":
+        """Constructs a unity-operator.
+
+        Args:
+            register_length: the length of the operator.
+
+        Returns:
+            The unity-operator of the given length.
+        """
+        return FermionicOp(("I_0", 1.0), register_length=register_length)
diff --git a/qiskit_nature/operators/second_quantization/vibrational_op.py b/qiskit_nature/operators/second_quantization/vibrational_op.py
@@ -546,3 +546,43 @@ def _build_dense_label(self, label: str, partial_sum_modals: List[int]) -> Tuple
         op, mode_index, modal_index = re.split("[*_]", label)
         index = partial_sum_modals[int(mode_index)] + int(modal_index)
         return (op, index)
+
+    @classmethod
+    def zero(cls, num_modes: int, num_modals: Union[int, List[int]]) -> "VibrationalOp":
+        """Constructs a zero-operator.
+
+        Args:
+            num_modes : number of modes.
+            num_modals: number of modals - described by a list of integers where each integer
+                        describes the number of modals in a corresponding mode; in case of the
+                        same number of modals in each mode it is enough to provide an integer
+                        that describes the number of them; the total number of modals defines a
+                        `register_length`
+
+        Returns:
+            The zero-operator of the given length.
+        """
+        if isinstance(num_modals, int):
+            num_modals = [num_modals] * num_modes
+
+        return VibrationalOp(("I" * sum(num_modals), 0.0), num_modes, num_modals)
+
+    @classmethod
+    def one(cls, num_modes: int, num_modals: Union[int, List[int]]) -> "VibrationalOp":
+        """Constructs a unity-operator.
+
+        Args:
+            num_modes : number of modes.
+            num_modals: number of modals - described by a list of integers where each integer
+                        describes the number of modals in a corresponding mode; in case of the
+                        same number of modals in each mode it is enough to provide an integer
+                        that describes the number of them; the total number of modals defines a
+                        `register_length`
+
+        Returns:
+            The unity-operator of the given length.
+        """
+        if isinstance(num_modals, int):
+            num_modals = [num_modals] * num_modes
+
+        return VibrationalOp(("I" * sum(num_modals), 1.0), num_modes, num_modals)
diff --git a/qiskit_nature/problems/second_quantization/electronic/builders/aux_fermionic_ops_builder.py b/qiskit_nature/problems/second_quantization/electronic/builders/aux_fermionic_ops_builder.py
diff --git a/qiskit_nature/problems/second_quantization/electronic/builders/fermionic_op_builder.py b/qiskit_nature/problems/second_quantization/electronic/builders/fermionic_op_builder.py
diff --git a/qiskit_nature/problems/second_quantization/electronic/builders/hopping_ops_builder.py b/qiskit_nature/problems/second_quantization/electronic/builders/hopping_ops_builder.py
@@ -12,6 +12,8 @@
 
 """Utility methods to build fermionic hopping operators."""
 
+# TODO: re-implement these as properties?
+
 from typing import cast, Callable, Dict, List, Tuple, Union
 
 from qiskit.opflow import PauliSumOp