added Lanczos solver to exponentiate matrix

tensornetwork/backends/abstract_backend.py

@@ -474,7 +474,47 @@ def eigsh_lanczos(self,
     """
     raise NotImplementedError(
         "Backend '{}' has not implemented eighs_lanczos.".format(self.name))
-
+  def expm_lanczos(self,
+                    A: Callable,
+                    initial_state: Tensor,
+                    args: Optional[List[Tensor]] = None,
+                    dtype: Optional[Type[np.number]] = None,# pylint: disable=no-member
+                    num_krylov_vecs: int = 20,
+                    tol: float = 1E-8,
+                    delta: float = 1E-8,
+                    ndiag: int = 20,
+                    reorthogonalize: bool = False,dt: Optional[np.number] =1) -> Tuple[Tensor, List]:
+    """
+    Lanczos method for computing the exponential of dt*`A` and applying it
+    to initial_state.
+    Args:
+      A: A (sparse) implementation of a linear operator.
+         Call signature of `A` is `res = A(vector, *args)`, where `vector`
+         can be an arbitrary `Tensor`, and `res.shape` has to be `vector.shape`.
+      initial_state: An initial vector for the Lanczos algorithm. 
+      arsg: A list of arguments to `A`.  `A` will be called as
+        `res = A(initial_state, *args)`.
+      dtype: The dtype of the input `A`. If both no `initial_state` is provided,
+        a random initial state with shape `shape` and dtype `dtype` is created.
+      num_krylov_vecs: The number of iterations (number of krylov vectors).
+      tol: The desired precision of the normalized vector
+        [email protected](np.exp(dt*eigvals))@np.conj(u.transpose())@np.array([1,0,0,0..]),
+      where eigvals are then eigenvalues of the tridiagonal matrix and u the eigen vectors
+      delta: Stopping criterion for Lanczos iteration.
+        If a Krylov vector :math: `x_n` has an L2 norm
+        :math:`\\lVert x_n\\rVert < delta`, the iteration
+        is stopped. It means that an (approximate) invariant subspace has
+        been found.
+      ndiag: The tridiagonal Operator is diagonalized every `ndiag` iterations
+        to check convergence.
+      reorthogonalize: If `True`, Krylov vectors are kept orthogonal by
+        explicit orthogonalization (more costly than `reorthogonalize=False`)
+      dt: Prefactor of 'A' in the exponential, can be real or complex
+    Returns:
+      final_state=exp(dt*A)initial_state
+    """
+    raise NotImplementedError(
+        "Backend '{}' has not implemented eighs_lanczos.".format(self.name))
   def gmres(self,
             A_mv: Callable,
             b: Tensor,

tensornetwork/backends/numpy/numpy_backend.py

@@ -532,7 +532,116 @@ def eigsh_lanczos(self,
         state += vec * u[n1, n2]
       eigenvectors.append(state / np.linalg.norm(state))
     return eigvals[0:numeig], eigenvectors
+
+  def expm_lanczos(self,
+                      A: Callable,
+                      initial_state: Optional[Tensor],
+                      args: Optional[List[Tensor]] = None,
+                      dtype: Optional[Type[np.number]] = None,
+                      num_krylov_vecs: int = 20,
+                      tol: float = 1E-8,
+                      delta: float = 1E-8,
+                      ndiag: int = 20,
+                      reorthogonalize: bool = False,dt:Optional[np.number]=1) -> Tuple[Tensor, List]:
+      """
+      Lanczos method for computing the exponential of dt*`A` and applying it
+      to initial_state.
+      Args:
+        A: A (sparse) implementation of a linear operator.
+           Call signature of `A` is `res = A(vector, *args)`, where `vector`
+           can be an arbitrary `Tensor`, and `res.shape` has to be `vector.shape`.
+        initial_state: An initial vector for the Lanczos algorithm. 
+        arsg: A list of arguments to `A`.  `A` will be called as
+          `res = A(initial_state, *args)`.
+        dtype: The dtype of the input `A`. If both no `initial_state` is provided,
+          a random initial state with shape `shape` and dtype `dtype` is created.
+        num_krylov_vecs: The number of iterations (number of krylov vectors).
+        tol: The desired precision of the normalized vector
+          [email protected](np.exp(dt*eigvals))@np.conj(u.transpose())@np.array([1,0,0,0..]),
+        where eigvals are then eigenvalues of the tridiagonal matrix and u the eigen vectors
+        delta: Stopping criterion for Lanczos iteration.
+          If a Krylov vector :math: `x_n` has an L2 norm
+          :math:`\\lVert x_n\\rVert < delta`, the iteration
+          is stopped. It means that an (approximate) invariant subspace has
+          been found.
+        ndiag: The tridiagonal Operator is diagonalized every `ndiag` iterations
+          to check convergence.
+        reorthogonalize: If `True`, Krylov vectors are kept orthogonal by
+          explicit orthogonalization (more costly than `reorthogonalize=False`)
+        dt: Prefactor of 'A' in the exponential, can be real or complex
+      Returns:
+        final_state=exp(dt*A)initial_state
+      """
+      if args is None:
+        args = []
+
+      if not isinstance(initial_state, np.ndarray):
+        raise TypeError("Expected a `np.ndarray`. Got {}".format(
+            type(initial_state)))
+
+      vector_n = initial_state
+      Z = self.norm(vector_n)
+      vector_n /= Z
+      norms_vector_n = []
+      diag_elements = []
+      krylov_vecs = []
+      first = True
+      c_old =self.zeros((1), dtype=initial_state.dtype)
+      c_old+=1e-08 # ensuring some initial value
+      for it in range(num_krylov_vecs):
+
+        #normalize the current vector:
+        norm_vector_n = self.norm(vector_n)
+        if abs(norm_vector_n) < delta:
+          break
+        norms_vector_n.append(norm_vector_n)
+        vector_n = vector_n / norms_vector_n[-1]
+        #store the Lanczos vector for later
+        if reorthogonalize:
+          for v in krylov_vecs:
+            vector_n -= np.dot(np.ravel(np.conj(v)), np.ravel(vector_n)) * v
+        krylov_vecs.append(vector_n)
+        A_vector_n = A(vector_n, *args)
+        diag_elements.append(
+            np.dot(np.ravel(np.conj(vector_n)), np.ravel(A_vector_n)))
+
+        if ((it > 0) and (it % ndiag) == 0):
+          #diagonalize the effective Hamiltonian
+          A_tridiag = np.diag(diag_elements) + np.diag(
+              norms_vector_n[1:], 1) + np.diag(np.conj(norms_vector_n[1:]), -1)
+
+          eigvals, u = np.linalg.eigh(A_tridiag)
+          [email protected](np.exp(dt*eigvals))@np.conj(u.transpose())
+          c_new=matrix_exp[:,0].reshape(-1,1)
+          c_new/=self.norm(c_new)
+          c_old_m=np.zeros(c_new.shape,dtype=initial_state.dtype)
+          c_old_m[0:c_old.size]=c_old
+          c_old_m/=self.norm(c_old_m)
+          if not first:
+            if np.linalg.norm(c_old_m - c_new) < tol:
+              break
+          first = False
+          c_old= c_new
+        if it > 0:
+          A_vector_n -= (krylov_vecs[-1] * diag_elements[-1])
+          A_vector_n -= (krylov_vecs[-2] * norms_vector_n[-1])
+        else:
+          A_vector_n -= (krylov_vecs[-1] * diag_elements[-1])
+        vector_n = A_vector_n
+
+      A_tridiag = np.diag(diag_elements) + np.diag(
+          norms_vector_n[1:], 1) + np.diag(np.conj(norms_vector_n[1:]), -1)
+
+      eigvals, u = np.linalg.eigh(A_tridiag)
+      [email protected](np.exp(dt*eigvals))@np.conj(u.transpose())
+
+
+      state = self.zeros(initial_state.shape,  initial_state.dtype)
+
+      for n1, vec in enumerate(krylov_vecs):
+          state += vec * matrix_exp[n1, 0]
 
+      return np.linalg.norm(initial_state)*state
   def addition(self, tensor1: Tensor, tensor2: Tensor) -> Tensor:
     return tensor1 + tensor2
 

tensornetwork/backends/numpy/numpy_backend_test.py

@@ -419,6 +419,80 @@ def test_eigsh_lanczos_raises():
       TypeError, match="Expected a `np.ndarray`. Got <class 'list'>"):
     backend.eigsh_lanczos(lambda x: x, initial_state=[1, 2, 3])
 
+def test_expm_small_number_krylov_vectors():
+  backend = numpy_backend.NumPyBackend()
+  dt=0.1
+  init = np.array([1, 1], dtype=np.float64)
+  H = np.array([[1, 2], [3, 4]], dtype=np.float64)
+
+  def mv(x, mat):
+    return np.dot(mat, x)
+
+  state= backend.expm_lanczos(mv, init,[H], num_krylov_vecs=1)
+  a0=init.transpose()@H@init
+  res=np.exp(a0)*init
+  np.testing.assert_allclose(state, res)
+
+
+@pytest.mark.parametrize("dtype", [np.float64, np.complex128])
+def test_expm_lanczos_1(dtype):
+  backend = numpy_backend.NumPyBackend()
+  D = 16
+  np.random.seed(10)
+  init = backend.randn((D,), dtype=dtype, seed=10)
+  tmp = backend.randn((D, D), dtype=dtype, seed=10)
+  H = tmp + backend.transpose(backend.conj(tmp), (1, 0))
+  def mv(x, mat):
+    return np.dot(mat, x)
+  state=backend.expm_lanczos(mv, init, [H])
+
+  w,v = np.linalg.eigh(H)
+  [email protected](np.exp(w))@np.conj(v).transpose()@init
+
+
+  np.testing.assert_allclose(state, res)
+
+
+
+
+
+
+@pytest.mark.parametrize("dtype", [ np.complex128])
+@pytest.mark.parametrize("dt", [0.1j, -0.1j])
+def test_eigsh_lanczos_reorthogonalize_different_dt(dtype, dt):
+  backend = numpy_backend.NumPyBackend()
+  D = 24
+  np.random.seed(10)
+  init = backend.randn((D,), dtype=dtype, seed=10)
+  tmp = backend.randn((D, D), dtype=dtype, seed=10)
+  H = tmp + backend.transpose(backend.conj(tmp), (1, 0))
+
+  def mv(x, mat):
+    return np.dot(mat, x)
+  state= backend.expm_lanczos(
+      mv,init,
+      [H],
+      dtype=dtype,
+      num_krylov_vecs=D,
+      reorthogonalize=True,
+      ndiag=1,
+      tol=10**(-12),
+      delta=10**(-12), dt=dt)
+  w,v = np.linalg.eigh(H)
+  [email protected](np.exp(dt*w))@np.conj(v).transpose()@init
+  np.testing.assert_allclose(state, res)
+test_eigsh_lanczos_reorthogonalize_different_dt(np.complex128, -0.1)
+def test_expm_lanczos_raises():
+  backend = numpy_backend.NumPyBackend()
+
+  with pytest.raises(
+      TypeError, match="Expected a `np.ndarray`. Got <class 'list'>"):
+    backend.expm_lanczos(lambda x: x, initial_state=[1, 2, 3])
+  # to do, implement test on dtypes of dt, initial state and matrix
+  #with pytest.raises(
+   #   TypeError, match="Expected a `np.ndarray`. Got <class 'list'>"):
+   # backend.expm_lanczos(lambda x: x, initial_state=[1, 2, 3])
+
 
 def test_gmres_raises():
   backend = numpy_backend.NumPyBackend()

tensornetwork/backends/pytorch/pytorch_backend.py

@@ -297,7 +297,128 @@ def eigsh_lanczos(self,
         state += vec * u[n1, n2]
       eigenvectors.append(state / torchlib.norm(state))
     return eigvals[0:numeig], eigenvectors
+  def expm_lanczos(self,
+                      A: Callable,
+                      initial_state: Optional[Tensor],
+                      args: Optional[List[Tensor]] = None,
+                      dtype: Optional[Type[np.number]] = None,
+                      num_krylov_vecs: int = 20,
+                      tol: float = 1E-8,
+                      delta: float = 1E-8,
+                      ndiag: int = 20,
+                      reorthogonalize: bool = False,dt:Optional[np.number]=1) -> Tuple[Tensor, List]:
+      """
+      Lanczos method for computing the exponential of dt*`A` and applying it
+      to initial_state.
+      Args:
+        A: A (sparse) implementation of a linear operator.
+           Call signature of `A` is `res = A(vector, *args)`, where `vector`
+           can be an arbitrary `Tensor`, and `res.shape` has to be `vector.shape`.
+        initial_state: An initial vector for the Lanczos algorithm. 
+        arsg: A list of arguments to `A`.  `A` will be called as
+          `res = A(initial_state, *args)`.
+        dtype: The dtype of the input `A`. If both no `initial_state` is provided,
+          a random initial state with shape `shape` and dtype `dtype` is created.
+        num_krylov_vecs: The number of iterations (number of krylov vectors).
+        tol: The desired precision of the normalized vector
+          [email protected](np.exp(dt*eigvals))@np.conj(u.transpose())@np.array([1,0,0,0..]),
+        where eigvals are then eigenvalues of the tridiagonal matrix and u the eigen vectors
+        delta: Stopping criterion for Lanczos iteration.
+          If a Krylov vector :math: `x_n` has an L2 norm
+          :math:`\\lVert x_n\\rVert < delta`, the iteration
+          is stopped. It means that an (approximate) invariant subspace has
+          been found.
+        ndiag: The tridiagonal Operator is diagonalized every `ndiag` iterations
+          to check convergence.
+        reorthogonalize: If `True`, Krylov vectors are kept orthogonal by
+          explicit orthogonalization (more costly than `reorthogonalize=False`)
+        dt: Prefactor of 'A' in the exponential, can be real or complex
+      Returns:
+        final_state=exp(dt*A)initial_state
+      """
+      if args is None:
+        args = []
+
+
+      if not isinstance(initial_state, torchlib.Tensor):
+         raise TypeError("Expected a `torch.Tensor`. Got {}".format(
+             type(initial_state)))
+
+      initial_state = self.convert_to_tensor(initial_state)
+      vector_n = initial_state
+      Z = self.norm(vector_n)
+      vector_n /= Z
+      norms_vector_n = []
+      diag_elements = []
+      krylov_vecs = []
+      first = True
+      c_old =self.zeros((1), dtype=initial_state.dtype)
+      c_old+=1e-08 # ensuring some initial value
+      for it in range(num_krylov_vecs):
+
+        #normalize the current vector:
+        norm_vector_n = torchlib.norm(vector_n)
+        if abs(norm_vector_n) < delta:
+          break
+        norms_vector_n.append(norm_vector_n)
+        vector_n = vector_n / norms_vector_n[-1]
+        #store the Lanczos vector for later
+        if reorthogonalize:
+          for v in krylov_vecs:
+
+            vector_n -= (torchlib.conj(v).contiguous().view(-1).dot(
+                vector_n.contiguous().view(-1))) * torchlib.reshape(
+                    v, vector_n.shape)
+        krylov_vecs.append(vector_n)
+        A_vector_n = A(vector_n, *args)
+
+        diag_elements.append(torchlib.conj(vector_n).contiguous().view(-1).dot(
+          A_vector_n.contiguous().view(-1)))
+
+        if ((it > 0) and (it % ndiag) == 0):
+          #diagonalize the effective Hamiltonian
+
+          A_tridiag = torchlib.diag(
+              torchlib.tensor(diag_elements)) + torchlib.diag(
+                  torchlib.tensor(norms_vector_n[1:]), 1) + torchlib.diag(
+                      torchlib.conj(torchlib.tensor(norms_vector_n[1:])), -1)
+
+          eigvals, u = torchlib.linalg.eigh(A_tridiag)
+          [email protected](torchlib.exp(dt*eigvals))@torchlib.conj(torchlib.transpose(u,1,0))
+          c_new=matrix_exp[:,0].reshape(-1,1)
+          c_new/=self.norm(c_new)
+          c_old_m=self.zeros(c_new.shape,dtype=initial_state.dtype)
+
+          c_old_m[0:c_old.shape[0]]=c_old.reshape(-1,1)
+          c_old_m/=self.norm(c_old_m)
+          c_old=c_old.reshape(-1,1)
+          if not first:
+            if torchlib.linalg.norm(c_old_m - c_new) < tol:
+              break
+          first = False
+          c_old= c_new
+        if it > 0:
+          A_vector_n -= (krylov_vecs[-1] * diag_elements[-1])
+          A_vector_n -= (krylov_vecs[-2] * norms_vector_n[-1])
+        else:
+          A_vector_n -= (krylov_vecs[-1] * diag_elements[-1])
+        vector_n = A_vector_n
+
+        A_tridiag = torchlib.diag(
+             torchlib.tensor(diag_elements)) + torchlib.diag(
+                 torchlib.tensor(norms_vector_n[1:]), 1) + torchlib.diag(
+                    torchlib.conj(torchlib.tensor(norms_vector_n[1:])), -1)
+
+        eigvals, u = torchlib.linalg.eigh(A_tridiag)
+        [email protected](torchlib.exp(dt*eigvals))@torchlib.conj(torchlib.transpose(u,1,0))
+
+
+      state = self.zeros(initial_state.shape,  initial_state.dtype)
+
+      for n1, vec in enumerate(krylov_vecs):
+          state += vec * matrix_exp[n1, 0]
 
+      return torchlib.linalg.norm(initial_state)*state
   def addition(self, tensor1: Tensor, tensor2: Tensor) -> Tensor:
     return tensor1 + tensor2