add main files

electronic_structure_algorithms/__init__.py

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+

electronic_structure_algorithms/excited_states_eigensolvers/__init__.py

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+from .ssvqe import SSVQE, SSVQEResult
+from .vqd import VQD, VQDResult
+from .mcvqe import MCVQE, MCVQEResult

electronic_structure_algorithms/initializations/HF_permutation_matrix.py

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+import torch
+
+def get_HF_permutation_matrix(num_original_spin_orbitals: int,
+                           num_spin_orbitals: int):
+
+    num_original_molecular_orbitals = int(num_original_spin_orbitals/2)
+    num_molecular_orbitals = int(num_spin_orbitals/2)
+
+    initial_partial_unitary_guess = torch.zeros(size=(num_original_molecular_orbitals, num_molecular_orbitals), dtype=torch.float64)
+    for n in range(int(num_molecular_orbitals)):
+        initial_partial_unitary_guess[n,n] = 1.0
+
+    return initial_partial_unitary_guess
+

electronic_structure_algorithms/initializations/__init__.py

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+from .configuration_interaction_states import get_CIS_states, get_CISD_states
+from .HF_permutation_matrix import get_HF_permutation_matrix