add qc solvers

openms/qcsolvers/__init__.py

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+#
+# @ 2023. Triad National Security, LLC. All rights reserved.
+#
+# This program was produced under U.S. Government contract 89233218CNA000001
+# for Los Alamos National Laboratory (LANL), which is operated by Triad
+# National Security, LLC for the U.S. Department of Energy/National Nuclear
+# Security Administration. All rights in the program are reserved by Triad
+# National Security, LLC, and the U.S. Department of Energy/National Nuclear
+# Security Administration. The Government is granted for itself and others acting
+# on its behalf a nonexclusive, paid-up, irrevocable worldwide license in this
+# material to reproduce, prepare derivative works, distribute copies to the
+# public, perform publicly and display publicly, and to permit others to do so.
+#
+# Author: Yu Zhang <[email protected]>
+#
+
+r"""
+Quantum solvers: VQE, QKS, QMD, KvN dynamics, and nuclear quantum dynamics
+
+Theoretical Background:
+=======================
+
+
+"""
+
+
+class QuantumBase(object):
+    def __init__(self, mf, *args, **kwargs):
+        """
+        mf:
+            mean-field object for constructing the fermionic Hamiltonain
+        """
+        pass
+
+
+class GroundState(QuantumBase):
+    def __init__(self, *args, **kwargs):
+        pass

openms/qcsolvers/clustervqe.py

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+#
+# @ 2023. Triad National Security, LLC. All rights reserved.
+#
+# This program was produced under U.S. Government contract 89233218CNA000001
+# for Los Alamos National Laboratory (LANL), which is operated by Triad
+# National Security, LLC for the U.S. Department of Energy/National Nuclear
+# Security Administration. All rights in the program are reserved by Triad
+# National Security, LLC, and the U.S. Department of Energy/National Nuclear
+# Security Administration. The Government is granted for itself and others acting
+# on its behalf a nonexclusive, paid-up, irrevocable worldwide license in this
+# material to reproduce, prepare derivative works, distribute copies to the
+# public, perform publicly and display publicly, and to permit others to do so.
+#
+# Author: Yu Zhang <[email protected]>
+#
+
+r"""
+PermVQE algorithm
+"""
+
+class BaseVQE(object):
+    def __init__(self, mf, *args, **kwargs):
+        """
+        Base VQE object
+        mf:
+            mean-field object for constructing the fermionic Hamiltonain
+        """
+        pass
+
+
+class ClusterVQE(BaseVQE):
+
+    def __init__(self, mf, *args, **kwargs):
+        r"""
+        """
+        pass
+
+

openms/qcsolvers/permvqe.py

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+#
+# @ 2023. Triad National Security, LLC. All rights reserved.
+#
+# This program was produced under U.S. Government contract 89233218CNA000001
+# for Los Alamos National Laboratory (LANL), which is operated by Triad
+# National Security, LLC for the U.S. Department of Energy/National Nuclear
+# Security Administration. All rights in the program are reserved by Triad
+# National Security, LLC, and the U.S. Department of Energy/National Nuclear
+# Security Administration. The Government is granted for itself and others acting
+# on its behalf a nonexclusive, paid-up, irrevocable worldwide license in this
+# material to reproduce, prepare derivative works, distribute copies to the
+# public, perform publicly and display publicly, and to permit others to do so.
+#
+# Author: Yu Zhang <[email protected]>
+#
+
+r"""
+PermVQE algorithm
+"""
+
+class BaseVQE(object):
+    def __init__(self, mf, *args, **kwargs):
+        """
+        Base VQE object
+        mf:
+            mean-field object for constructing the fermionic Hamiltonain
+        """
+        pass
+
+
+class PermVQE(BaseVQE):
+
+    def __init__(self, mf, *args, **kwargs):
+        r"""
+        """
+        pass
+
+

openms/qcsolvers/qbackends.py

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+#
+# Author: Yu Zhang <[email protected]>
+#
+
+"""
+Quantum backends: 
+qiskit/openfermion/...
+
+"""
+
+try:
+    import qiskit
+    QISKIT_AVAILABLE = True
+except ImportError:
+    QISKIT_AVAILABLE = False
+
+try:
+    import openfermion
+    OPENFERMION_AVAILABLE = True
+except ImportError:
+    OPENFERMION_AVAILABLE = False
+
+# set backend
+
+

openms/qcsolvers/qks.py

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+#
+# @ 2023. Triad National Security, LLC. All rights reserved.
+#
+# This program was produced under U.S. Government contract 89233218CNA000001
+# for Los Alamos National Laboratory (LANL), which is operated by Triad
+# National Security, LLC for the U.S. Department of Energy/National Nuclear
+# Security Administration. All rights in the program are reserved by Triad
+# National Security, LLC, and the U.S. Department of Energy/National Nuclear
+# Security Administration. The Government is granted for itself and others acting
+# on its behalf a nonexclusive, paid-up, irrevocable worldwide license in this
+# material to reproduce, prepare derivative works, distribute copies to the
+# public, perform publicly and display publicly, and to permit others to do so.
+#
+# Author: Yu Zhang <[email protected]>
+#
+
+r"""
+Quantum Krylov subspace solvers
+"""
+
+class BaseQKS(object):
+    def __init__(self, mf, *args, **kwargs):
+        """
+        Base QKS object
+        mf:
+            mean-field object for constructing the fermionic Hamiltonain
+        """
+        pass
+
+
+class QLanczos(BaseQKS):
+
+    def __init__(self, mf, *args, **kwargs):
+        r"""
+        """
+        pass
+
+
+class QDavidson(BaseQKS):
+
+    def __init__(self, mf, *args, **kwargs):
+        r"""
+        """
+        pass
+
+