add vbe tutorial

README.md

@@ -99,5 +99,6 @@ which is also a good introduction to the software.
 
 ### Variational basis state encoder
 An efficient algorithm to encode phonon states in electron-phonon systems for quantum computation.
-See [examples](https://github.com/tencent-quantum-lab/TenCirChem/tree/master/example).
+See [examples](https://github.com/tencent-quantum-lab/TenCirChem/tree/master/example)
+and the [tutorial](https://tencent-quantum-lab.github.io/TenCirChem/tutorial_jupyter/vbe_tutorial_td.html).
 Reference paper: https://arxiv.org/pdf/2301.01442.pdf (published in PRR).

README_CN.md

@@ -96,6 +96,7 @@ TenCirChem 使用 Academic Public License 发布。
 
 ### 变分基矢编码器
 变分基矢编码器是编码电声子系统中的声子用以量子计算的高效算法。
-请参考[例子](https://github.com/tencent-quantum-lab/TenCirChem/tree/master/example).
+请参考[例子](https://github.com/tencent-quantum-lab/TenCirChem/tree/master/example)
+及[教程](https://tencent-quantum-lab.github.io/TenCirChem/tutorial_jupyter/vbe_tutorial_td.html)。
 参考论文: https://arxiv.org/pdf/2301.01442.pdf (发表于PRR).
 

docs/source/tutorials.rst

@@ -12,3 +12,5 @@ Tutorials
     tutorial_jupyter/noisy_simulation.ipynb
     tutorial_jupyter/sbm_dynamics.ipynb
     tutorial_jupyter/marcus.ipynb
+    tutorial_jupyter/vbe_tutorial_groundstate.ipynb
+    tutorial_jupyter/vbe_tutorial_td.ipynb

example/vbe_td.py

@@ -16,8 +16,7 @@
 
 from tencirchem import set_backend, Op, Mpo, Model, OpSum
 from tencirchem.dynamic import get_ansatz, get_deriv, get_jacobian_func, qubit_encode_basis, sbm
-
-from vbe_lib import get_psi_indices, get_contracted_mpo, get_contract_args
+from tencirchem.applications.vbe_lib import get_psi_indices, get_contracted_mpo, get_contract_args
 
 set_backend("jax")
 

example/vbe_ti.py

@@ -17,8 +17,7 @@
 from tencirchem import set_backend, Op, BasisSHO, BasisSimpleElectron, Mpo, Model
 from tencirchem.dynamic import get_ansatz, qubit_encode_op, qubit_encode_basis
 from tencirchem.utils import scipy_opt_wrap
-
-from vbe_lib import get_psi_indices, get_contracted_mpo, get_contract_args
+from tencirchem.applications.vbe_lib import get_psi_indices, get_contracted_mpo, get_contract_args
 
 backend = set_backend("jax")
 
@@ -130,12 +129,12 @@ def f(x):
     es = []
     for k, new_b in enumerate(sols):
         if not np.allclose(new_b @ new_b.T, np.eye(4)):
-            print(f"Enforcing orthogonality for the {k}th root of b_array[{i}]")
+            # print(f"Enforcing orthogonality for the {k}th root of b_array[{i}]")
             new_b = np.linalg.qr(new_b.T)[0].T
         b_array[i] = new_b
         e = psi @ get_contracted_mpo(h_mpo, b_array, n_qubit_per_mode, b_dof_pidx, psi_idx_top + psi_idx_bottom) @ psi
         es.append(e)
-    print(np.array(es))
+    # print(np.array(es))
     lowest_id = np.argmin(es)
     return sols[lowest_id]
 

tencirchem/applications/__init__.py

@@ -0,0 +1,4 @@
+#  Copyright (c) 2023. The TenCirChem Developers. All Rights Reserved.
+#
+#  This file is distributed under ACADEMIC PUBLIC LICENSE
+#  and WITHOUT ANY WARRANTY. See the LICENSE file for details.