tequila-basic 1.9.6__tar.gz → 1.9.7__tar.gz

{tequila_basic-1.9.6/src/tequila_basic.egg-info → tequila_basic-1.9.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: tequila-basic
-Version: 1.9.6
+Version: 1.9.7
 Summary: A High-Level Abstraction Framework for Quantum Algorithms
 Home-page: https://github.com/tequilahub/tequila
 Author: Tequila Developers 
@@ -8,7 +8,7 @@ Author-email: jakob.kottmann@gmail.com
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: numpy
-Requires-Dist: scipy<1.11
+Requires-Dist: scipy
 Requires-Dist: sympy
 Requires-Dist: autograd
 Requires-Dist: setuptools
@@ -24,11 +24,14 @@ Tequila is an abstraction framework for (variational) quantum algorithms.
 It operates on abstract data structures allowing the formulation, combination, automatic differentiation and optimization of generalized objectives.
 Tequila can execute the underlying quantum expectation values on state of the art simulators as well as on real quantum devices.  
 
+# Getting Started
+
+Get started with our collection of  
+- *[Tutorials](https://thuytr18.github.io/tequila-tutorials-beta/tutorials.html)*  
+
+Further sources:
 - [overview article](https://arxiv.org/abs/2011.03057)   
 - [tequila in a nutshell](https://kottmanj.github.io/tequila-in-a-nutshell/#/)  
-- [getting started](https://jakobkottmann.com/posts/tq-get-started/)    
-- [circuits in tequila](https://jakobkottmann.com/posts/tq-circuits/)  
-- [notebook collection](https://github.com/tequilahub/tequila-tutorials)  
 - [talks and slides](https://kottmanj.github.io/talks_and_material/)  
 
 # Installation

{tequila_basic-1.9.6 → tequila_basic-1.9.7}/README.md

@@ -6,11 +6,14 @@ Tequila is an abstraction framework for (variational) quantum algorithms.
 It operates on abstract data structures allowing the formulation, combination, automatic differentiation and optimization of generalized objectives.
 Tequila can execute the underlying quantum expectation values on state of the art simulators as well as on real quantum devices.  
 
+# Getting Started
+
+Get started with our collection of  
+- *[Tutorials](https://thuytr18.github.io/tequila-tutorials-beta/tutorials.html)*  
+
+Further sources:
 - [overview article](https://arxiv.org/abs/2011.03057)   
 - [tequila in a nutshell](https://kottmanj.github.io/tequila-in-a-nutshell/#/)  
-- [getting started](https://jakobkottmann.com/posts/tq-get-started/)    
-- [circuits in tequila](https://jakobkottmann.com/posts/tq-circuits/)  
-- [notebook collection](https://github.com/tequilahub/tequila-tutorials)  
 - [talks and slides](https://kottmanj.github.io/talks_and_material/)  
 
 # Installation

{tequila_basic-1.9.6 → tequila_basic-1.9.7}/requirements.txt

@@ -1,6 +1,6 @@
 # necessary
 numpy
-scipy < 1.11 # for now, until issues with scipy/pyscf are fixed # can in principle be smaller, we recommend >= 1.5 for consistency with our tutorials (numerical gradients mostly)
+scipy
 sympy
 #jax
 #jaxlib

{tequila_basic-1.9.6 → tequila_basic-1.9.7}/src/tequila/circuit/circuit.py

@@ -46,10 +46,7 @@ class QCircuit():
         Convenience: see src/tequila/circuit/qpic.py - export_to for more
         Parameters
         """
-        # this way we allow calling U.export_to("asd.png") instead of having to specify U.export_to(filename="asd.png")
-        if "circuit" not in kwargs:
-            kwargs["circuit"]=self
-        return export_to(*args, **kwargs)
+        return export_to(self, *args, **kwargs)
 
     @property
     def moments(self):
@@ -389,7 +386,7 @@ class QCircuit():
         for k, v in other._parameter_map.items():
             self._parameter_map[k] += [(x[0] + offset, x[1]) for x in v]
 
-        self._gates += other.gates
+        self._gates += copy.deepcopy(other.gates)
         self._min_n_qubits = max(self._min_n_qubits, other._min_n_qubits)
 
         return self

{tequila_basic-1.9.6 → tequila_basic-1.9.7}/src/tequila/quantumchemistry/qc_base.py

@@ -1737,7 +1737,7 @@ class QuantumChemistryBase:
 
     def compute_rdms(self, U: QCircuit = None, variables: Variables = None, spin_free: bool = True,
                      get_rdm1: bool = True, get_rdm2: bool = True, ordering="dirac", use_hcb: bool = False,
-                     rdm_trafo: QubitHamiltonian = None, decompose=None):
+                     rdm_trafo: QubitHamiltonian = None, evaluate=True):
         """
         Computes the one- and two-particle reduced density matrices (rdm1 and rdm2) given
         a unitary U. This method uses the standard ordering in physics as denoted below.
@@ -1768,7 +1768,10 @@ class QuantumChemistryBase:
         rdm_trafo :
             The rdm operators can be transformed, e.g., a^dagger_i a_j -> U^dagger a^dagger_i a_j U,
             where U represents the transformation. The default is set to None, implying that U equas the identity.
-
+        evaluate :
+            if true, the tequila expectation values are evaluated directly via the tq.simulate command.
+            the protocol is optimized to avoid repetation of wavefunction simulation
+            if false, the rdms are returned as tq.QTensors
         Returns
         -------
         """
@@ -1891,13 +1894,14 @@ class QuantumChemistryBase:
                     ops += [op]
             return ops
 
-        def _assemble_rdm1(evals) -> numpy.ndarray:
+        def _assemble_rdm1(evals, rdm1=None) -> numpy.ndarray:
             """
             Returns spin-ful or spin-free one-particle RDM built by symmetry conditions
             Same symmetry with or without spin, so we can use the same function
             """
             N = n_MOs if spin_free else n_SOs
-            rdm1 = numpy.zeros([N, N])
+            if rdm1 is None:
+                rdm1 = numpy.zeros([N, N])
             ctr: int = 0
             for p in range(N):
                 for q in range(p + 1):
@@ -1908,10 +1912,11 @@ class QuantumChemistryBase:
 
             return rdm1
 
-        def _assemble_rdm2_spinful(evals) -> numpy.ndarray:
+        def _assemble_rdm2_spinful(evals, rdm2=None) -> numpy.ndarray:
             """ Returns spin-ful two-particle RDM built by symmetry conditions """
             ctr: int = 0
-            rdm2 = numpy.zeros([n_SOs, n_SOs, n_SOs, n_SOs])
+            if rdm2 is None:
+                rdm2 = numpy.zeros([n_SOs, n_SOs, n_SOs, n_SOs])
             for p in range(n_SOs):
                 for q in range(p):
                     for r in range(n_SOs):
@@ -1933,10 +1938,11 @@ class QuantumChemistryBase:
 
             return rdm2
 
-        def _assemble_rdm2_spinfree(evals) -> numpy.ndarray:
+        def _assemble_rdm2_spinfree(evals, rdm2=None) -> numpy.ndarray:
             """ Returns spin-free two-particle RDM built by symmetry conditions """
             ctr: int = 0
-            rdm2 = numpy.zeros([n_MOs, n_MOs, n_MOs, n_MOs])
+            if rdm2 is None:
+                rdm2 = numpy.zeros([n_MOs, n_MOs, n_MOs, n_MOs])
             for p, q, r, s in product(range(n_MOs), repeat=4):
                 if p * n_MOs + q >= r * n_MOs + s and (p >= q or r >= s):
                     rdm2[p, q, r, s] = evals[ctr]
@@ -2012,18 +2018,25 @@ class QuantumChemistryBase:
         # Transform operator lists to QubitHamiltonians
         if (not use_hcb):
             qops = [_get_qop_hermitian(op) for op in qops]
-        
+
         # Compute expected values
-        if rdm_trafo is None:
-            if decompose is not None:
-                print("MANIPULATED")
-                X = decompose(H=qops, U=U)
-                evals = simulate(X, variables=variables)
+        rdm1 = None
+        rdm2 = None
+        from tequila import QTensor
+        if evaluate:
+            if rdm_trafo is None:
+                evals = simulate(ExpectationValue(H=qops, U=U, shape=[len(qops)]), variables=variables)
             else:
+                qops = [rdm_trafo.dagger()*qops[i]*rdm_trafo for i in range(len(qops))]
                 evals = simulate(ExpectationValue(H=qops, U=U, shape=[len(qops)]), variables=variables)
         else:
-            qops = [rdm_trafo.dagger()*qops[i]*rdm_trafo for i in range(len(qops))]
-            evals = simulate(ExpectationValue(H=qops, U=U, shape=[len(qops)]), variables=variables)
+            if rdm_trafo is None:
+                evals = [ExpectationValue(H=x, U=U) for x in qops]
+                N = n_MOs if spin_free else n_SOs
+                rdm1 = QTensor(shape=[N,N])
+                rdm2 = QTensor(shape=[N, N, N, N])
+            else:
+                raise TequilaException("compute_rdms: rdm_trafo was set but evaluate flag is False (not supported)")
 
         # Assemble density matrices
         # If self._rdm1, self._rdm2 exist, reset them if they are of the other spin-type
@@ -2044,11 +2057,11 @@ class QuantumChemistryBase:
             len_1 = 0
         evals_1, evals_2 = evals[:len_1], evals[len_1:]
         # Build matrices using the expectation values
-        self._rdm1 = _assemble_rdm1(evals_1) if get_rdm1 else self._rdm1
+        self._rdm1 = _assemble_rdm1(evals_1, rdm1=rdm1) if get_rdm1 else self._rdm1
         if spin_free or use_hcb:
-            self._rdm2 = _assemble_rdm2_spinfree(evals_2) if get_rdm2 else self._rdm2
+            self._rdm2 = _assemble_rdm2_spinfree(evals_2, rdm2=rdm2) if get_rdm2 else self._rdm2
         else:
-            self._rdm2 = _assemble_rdm2_spinful(evals_2) if get_rdm2 else self._rdm2
+            self._rdm2 = _assemble_rdm2_spinful(evals_2, rdm2=rdm2) if get_rdm2 else self._rdm2
 
         if get_rdm2:
             rdm2 = NBodyTensor(elems=self.rdm2, ordering="dirac", verify=False)

{tequila_basic-1.9.6 → tequila_basic-1.9.7}/src/tequila/simulators/simulator_base.py

@@ -356,15 +356,23 @@ class BackendCircuit():
                 raise TequilaException("only product states as initial states accepted")
             initial_state = list(initial_state.keys())[0].integer
 
-        all_qubits = [i for i in range(self.abstract_circuit.n_qubits)]
+        all_qubits = list(range(self.abstract_circuit.n_qubits))
         active_qubits = self.qubit_map.keys()
 
-        # maps from reduced register to full register
-        keymap = KeyMapSubregisterToRegister(subregister=active_qubits, register=all_qubits)
+        # Keymap is only necessary if not all qubits are active
+        keymap_required = sorted(active_qubits) != all_qubits
 
-        result = self.do_simulate(variables=variables, initial_state=keymap.inverted(initial_state).integer, *args,
+        if keymap_required:
+            # maps from reduced register to full register
+            keymap = KeyMapSubregisterToRegister(subregister=active_qubits, register=all_qubits)
+
+        mapped_initial_state = keymap.inverted(initial_state).integer if keymap_required else int(initial_state)
+        result = self.do_simulate(variables=variables, initial_state=mapped_initial_state, *args,
                                   **kwargs)
-        result.apply_keymap(keymap=keymap, initial_state=initial_state)
+
+        if keymap_required:
+            result.apply_keymap(keymap=keymap, initial_state=initial_state)
+
         return result
 
     def sample(self, variables, samples, read_out_qubits=None, circuit=None, *args, **kwargs):

{tequila_basic-1.9.6 → tequila_basic-1.9.7}/src/tequila/utils/bitstrings.py

@@ -1,6 +1,7 @@
 from enum import Enum
 from typing import List
 from functools import total_ordering
+from math import ceil, log2
 
 
 class BitNumbering(Enum):
@@ -35,7 +36,7 @@ class BitString:
 
     def update_nbits(self):
         current = self.nbits
-        min_needed = len(format(self._value, 'b'))
+        min_needed = ceil(log2(self._value + 1))
         self._nbits = max(current, min_needed)
         return self
 
@@ -177,15 +178,23 @@ class BitStringLSB(BitString):
         return BitNumbering.LSB
 
 
+def _reverse_int_bits(x: int, nbits: int) -> int:
+    if nbits is None:
+        nbits = x.bit_length()
+    assert nbits <= 32
+
+    x = ((x & 0x55555555) << 1) | ((x & 0xAAAAAAAA) >> 1)
+    x = ((x & 0x33333333) << 2) | ((x & 0xCCCCCCCC) >> 2)
+    x = ((x & 0x0F0F0F0F) << 4) | ((x & 0xF0F0F0F0) >> 4)
+    x = ((x & 0x00FF00FF) << 8) | ((x & 0xFF00FF00) >> 8)
+    x = ((x & 0x0000FFFF) << 16) | ((x & 0xFFFF0000) >> 16)
+    return x >> (32 - nbits)
+
+
 def initialize_bitstring(integer: int, nbits: int = None, numbering_in: BitNumbering = BitNumbering.MSB,
                          numbering_out: BitNumbering = BitNumbering.MSB):
-    if numbering_in == BitNumbering.MSB:
-        if numbering_out == BitNumbering.MSB:
-            return BitString.from_int(integer=integer, nbits=nbits)
-        else:
-            return BitString.from_binary(binary=BitStringLSB.from_int(integer=integer, nbits=nbits).binary, nbits=nbits)
+    integer = _reverse_int_bits(integer, nbits) if numbering_in != numbering_out else integer
+    if numbering_out == BitNumbering.MSB:
+        return BitString.from_int(integer=integer, nbits=nbits)
     else:
-        if numbering_out == BitNumbering.LSB:
-            return BitStringLSB.from_int(integer=integer, nbits=nbits)
-        else:
-            return BitStringLSB.from_binary(binary=BitString.from_int(integer=integer, nbits=nbits).binary, nbits=nbits)
+        return BitStringLSB.from_int(integer=integer, nbits=nbits)

{tequila_basic-1.9.6 → tequila_basic-1.9.7}/src/tequila/version.py

@@ -1,2 +1,2 @@
-__version__ = "1.9.6"
+__version__ = "1.9.7"
 __author__ = "Tequila Developers "

{tequila_basic-1.9.6 → tequila_basic-1.9.7}/src/tequila/wavefunction/qubit_wavefunction.py

@@ -145,18 +145,12 @@ class QubitWaveFunction:
         maxkey = len(arr) - 1
         maxbit = initialize_bitstring(integer=maxkey, numbering_in=numbering, numbering_out=cls.numbering).nbits
         for ii, v in enumerate(arr):
-            i = initialize_bitstring(integer=ii, nbits=maxbit, numbering_in=numbering, numbering_out=cls.numbering)
-            if not numpy.isclose(abs(v), 0.0, atol=threshold):
+            if abs(v) > threshold:
+                i = initialize_bitstring(integer=ii, nbits=maxbit, numbering_in=numbering, numbering_out=cls.numbering)
                 key = i if keymap is None else keymap(i)
                 state[key] = v
         result = QubitWaveFunction(state, n_qubits=n_qubits)
 
-        if cls.numbering != numbering:
-            if cls.numbering == BitNumbering.MSB:
-                result.apply_keymap(keymap=KeyMapLSB2MSB())
-            else:
-                result.apply_keymap(keymap=KeyMapMSB2LSB())
-
         return result
 
     @classmethod

{tequila_basic-1.9.6 → tequila_basic-1.9.7/src/tequila_basic.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: tequila-basic
-Version: 1.9.6
+Version: 1.9.7
 Summary: A High-Level Abstraction Framework for Quantum Algorithms
 Home-page: https://github.com/tequilahub/tequila
 Author: Tequila Developers 
@@ -8,7 +8,7 @@ Author-email: jakob.kottmann@gmail.com
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: numpy
-Requires-Dist: scipy<1.11
+Requires-Dist: scipy
 Requires-Dist: sympy
 Requires-Dist: autograd
 Requires-Dist: setuptools
@@ -24,11 +24,14 @@ Tequila is an abstraction framework for (variational) quantum algorithms.
 It operates on abstract data structures allowing the formulation, combination, automatic differentiation and optimization of generalized objectives.
 Tequila can execute the underlying quantum expectation values on state of the art simulators as well as on real quantum devices.  
 
+# Getting Started
+
+Get started with our collection of  
+- *[Tutorials](https://thuytr18.github.io/tequila-tutorials-beta/tutorials.html)*  
+
+Further sources:
 - [overview article](https://arxiv.org/abs/2011.03057)   
 - [tequila in a nutshell](https://kottmanj.github.io/tequila-in-a-nutshell/#/)  
-- [getting started](https://jakobkottmann.com/posts/tq-get-started/)    
-- [circuits in tequila](https://jakobkottmann.com/posts/tq-circuits/)  
-- [notebook collection](https://github.com/tequilahub/tequila-tutorials)  
 - [talks and slides](https://kottmanj.github.io/talks_and_material/)  
 
 # Installation

{tequila_basic-1.9.6 → tequila_basic-1.9.7}/src/tequila_basic.egg-info/requires.txt

@@ -1,5 +1,5 @@
 numpy
-scipy<1.11
+scipy
 sympy
 autograd
 setuptools