tequila-basic 1.9.0__py3-none-any.whl → 1.9.1__py3-none-any.whl

tequila/circuit/gates.py

@@ -1081,10 +1081,14 @@ class QubitExcitationImpl(impl.GeneralizedRotationImpl):
     def compile(self, exponential_pauli=False, *args, **kwargs):
         # optimized compiling for single and double qubit excitaitons following arxiv:2005.14475
         # Alternative representation in arxiv:2104.05695 (not implemented -> could be added and controlled with optional compile keywords)
+        if self.is_controlled():
+            control = list(self.control)
+        else:
+            control = []
         if self.compile_options == "optimize" and len(self.target) == 2 and exponential_pauli:
             p,q = self.target
             U0 = X(target=p, control=q)
-            U1 = Ry(angle=self.parameter, target=q, control=p)
+            U1 = Ry(angle=self.parameter, target=q, control=[p]+control)
             return U0 + U1 + U0
         elif self.compile_options == "optimize" and len(self.target) == 4 and exponential_pauli:
             p,r,q,s = self.target
@@ -1093,10 +1097,11 @@ class QubitExcitationImpl(impl.GeneralizedRotationImpl):
             U0 += X(target=r, control=p)
             U0 += X(target=q)
             U0 += X(target=s)
-            U1 = Ry(angle=-self.parameter, target=p, control=[q,r,s])
+            U1 = Ry(angle=-self.parameter, target=p, control=[q,r,s]+control)
             return U0 + U1 + U0.dagger()
         else:
-            return Trotterized(angle=self.parameter, generator=self.generator, steps=1)
+            return Trotterized(angle=self.parameter, generator=self.generator, steps=1, control=self.control)
+
 
 def _convert_Paulistring(paulistring: typing.Union[PauliString, str, dict]) -> PauliString:
     '''

tequila/optimizers/optimizer_gd.py

@@ -334,11 +334,12 @@ class OptimizerGD(Optimizer):
 
 
             if not self.silent:
+                self.__dx = numpy.asarray(self.__dx)
                 print("%3i   %+15.8f   %+7.2e   %7.3e   %7.3e    %s"
                       % (step,
                          e,
                          e-last,
-                         numpy.max(abs(self.__dx)),
+                         numpy.max([abs(x) for x in self.__dx]),
                          numpy.sqrt(numpy.average(self.__dx**2)),
                          comment))
 

tequila/quantumchemistry/pyscf_interface.py

@@ -46,7 +46,15 @@ class QuantumChemistryPySCF(QuantumChemistryBase):
             # solve restricted HF
             mf = pyscf.scf.RHF(mol)
             mf.kernel()
-            self.irreps = mf.get_irrep_nelec()
+
+            # only works if point_group is not C1
+            # otherwise PySCF uses a different SCF object
+            # irrep information is however not critical to tequila
+            if hasattr(mf, "get_irrep_nelec"):
+                self.irreps = mf.get_irrep_nelec()
+            else:
+                self.irreps = None
+                
             orbital_energies = mf.mo_energy
 
             # compute mo integrals

tequila/version.py

@@ -1,2 +1,2 @@
-__version__ = "1.9.0"
+__version__ = "1.9.1"
 __author__ = "Tequila Developers "

{tequila_basic-1.9.0.dist-info → tequila_basic-1.9.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: tequila-basic
-Version: 1.9.0
+Version: 1.9.1
 Summary: A High-Level Abstraction Framework for Quantum Algorithms
 Home-page: https://github.com/tequilahub/tequila
 Author: Tequila Developers 

{tequila_basic-1.9.0.dist-info → tequila_basic-1.9.1.dist-info}/RECORD

@@ -1,6 +1,6 @@
 tequila/__init__.py,sha256=FV8-j7GEw_VYadsZUp3M2mGRQxVUYYG3W1jiI6in3CY,1959
 tequila/autograd_imports.py,sha256=t7V5uYaI0GzjD7pSjkYtiaj3BzSvkm_RL2KcYfNwNhM,1529
-tequila/version.py,sha256=yw9TWBqTIoEHnuEUf1CchL2YOOv5s2m16kwwu_Crdkw,57
+tequila/version.py,sha256=OQns-ZLbw14JA1biX794LPwT3m5kGViyNFrR4FKkTfU,57
 tequila/apps/__init__.py,sha256=GJb04napv8AAx5EHxS5C1CMv9kxQeu7aA-ZMWk6X_eQ,1623
 tequila/apps/_unary_state_prep_impl.py,sha256=SzRtI0Nx29ODygvYYdC1NnSTCL70wY7NTAvqhiwpMDs,21757
 tequila/apps/unary_state_prep.py,sha256=QCrD9Ty2RkXc1Mh_MitFPIdaPs_fLxp_dtWVBZi0tSE,9403
@@ -15,7 +15,7 @@ tequila/circuit/__init__.py,sha256=ZgoUEjU_NggxjKYkJjh5aO-6VdUjnO5CLxKB44rHzQc,3
 tequila/circuit/_gates_impl.py,sha256=iB40Sg9l9UoCCayu0l4vGjgvEHUVVbXMaGdUtXIHa1w,17821
 tequila/circuit/circuit.py,sha256=u1qwDFNrZspgea4BFcxwG-hk43ZKAtO2GVCchuctu4s,32044
 tequila/circuit/compiler.py,sha256=fsHnnNZo43VWUl_n34P21b4GAi7k2kwoYdx0xlbAuZY,32685
-tequila/circuit/gates.py,sha256=kS81jmbIhFUbQvpobHTGac-75MMFGjYes1RdlGNdqYU,35752
+tequila/circuit/gates.py,sha256=pOvX9_vACFyUAZRG4EGW3_aZGXysUJwUV8oFiKyLJ50,35906
 tequila/circuit/gradient.py,sha256=Y4dNL6nkZUEkKJvaA3hxaSEa8_b_3XZwxy3j8tGsOmA,10465
 tequila/circuit/noise.py,sha256=2LJ7Xq5f78x9p4imIz76l_lABQZwgNteNBFkWmUAQvo,8322
 tequila/circuit/pyzx.py,sha256=XHhKoklhEcbpYkgkWHBLmKF-vyt_Oz-pX-Ctvd4nAOQ,1472
@@ -44,7 +44,7 @@ tequila/objective/qtensor.py,sha256=eSjFOEVW-kLoM8jn1RD2_E_kHVAm579Ji3_lMcJg7cE,
 tequila/optimizers/__init__.py,sha256=sSyXc_FD0wTzS0cmgkdf1DhH-0XMUp2k5wARMM57nhI,5603
 tequila/optimizers/_containers.py,sha256=CXbWWQory_aADxlaMw4deIr03K_el-0E12GmpA0vX10,7161
 tequila/optimizers/optimizer_base.py,sha256=Nc1HwlgfeB6XifoaWdFVLhdyHfeqQuhLvOtmtoFDMPY,32272
-tequila/optimizers/optimizer_gd.py,sha256=KCwU2MjfotTMZPahhcAc7RuIICgMtImJEX7uai1Nmjs,38993
+tequila/optimizers/optimizer_gd.py,sha256=QF84K2XDn_-0w9htDlEpIaaGGtfudNamIvVCgx1JkuE,39059
 tequila/optimizers/optimizer_gpyopt.py,sha256=ZDiln0khwc5PHTBuX83eRkclSKIt-iFVYaTK8A1ZX9w,11313
 tequila/optimizers/optimizer_phoenics.py,sha256=31GBSC4P_-JqjYn3Bjmn3W7vDXW3Zn8aRxi8FWh2Uqc,13448
 tequila/optimizers/optimizer_scipy.py,sha256=zqRVQ-Whr74KCGP7Zg1jQkl9S3j9s1kS4oCrCtX30gY,18949
@@ -54,7 +54,7 @@ tequila/quantumchemistry/encodings.py,sha256=y9h6rjq1K9IPVBMbRFQWXyBuAIZzgh2DVw2
 tequila/quantumchemistry/madness_interface.py,sha256=WbBnbVInjoA_2xtp7ejifj2I1L7ZHtxK5ToOEwMD2BY,36254
 tequila/quantumchemistry/orbital_optimizer.py,sha256=dmwj9cm0wj6W6oSvhO-JTNJVF6EQH5onF4JOkvsncL0,11745
 tequila/quantumchemistry/psi4_interface.py,sha256=syNaDvlSmCsyB4f7idn3VGbMKyKo83vJHD5y5LpHwaM,29953
-tequila/quantumchemistry/pyscf_interface.py,sha256=U_o0pak2FYkSXRBLYlSv_ytP1XPMOaiqdVBd9OBUqcM,5698
+tequila/quantumchemistry/pyscf_interface.py,sha256=hOHtT8ONiNAc0MNNnztE2tVq1OHMxobUsniRYuZh9sQ,5995
 tequila/quantumchemistry/qc_base.py,sha256=oze8z7LyP0gvJcwMZzPjuEfa3neOfbzBF2m7O_ds6WA,92858
 tequila/simulators/__init__.py,sha256=VFw4sJIt4Zc0-__eYnksN8Ku9qMhbPpHJEkXMWUiD30,4
 tequila/simulators/simulator_api.py,sha256=mLYA6GzujaNAGrDq1rtLQrW8tFZsCeyYnOnWRTlU6Eo,24172
@@ -79,8 +79,8 @@ tequila/utils/keymap.py,sha256=RgQzeHEfRVee0-uoH-QsLYsGsXyMhEp3n33KCH-EV2k,3735
 tequila/utils/misc.py,sha256=e62ASkFReaLJQXnBXzyYukzXZnXNoURsM1luoMeIXiE,919
 tequila/wavefunction/__init__.py,sha256=q4DVL0lGFg03PogRMYA6S8MQqqmLYQiU9VNOF-YQxfQ,50
 tequila/wavefunction/qubit_wavefunction.py,sha256=16Y9vRj6Yc6sBAKRUHVXJG4lJLDjWyN1b5fugf2LAmI,11881
-tequila_basic-1.9.0.dist-info/LICENSE,sha256=oG1FtUav5_xrym9ByiG5emJDQRcbnAfTB08fRV9TCiE,1114
-tequila_basic-1.9.0.dist-info/METADATA,sha256=DIu64Ji54-ZhDsUFIeVn-fJrRmdWaEhMPfETKD39qqw,19293
-tequila_basic-1.9.0.dist-info/WHEEL,sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A,92
-tequila_basic-1.9.0.dist-info/top_level.txt,sha256=VBH0gl6mDMbcLHKlO0yEAqtcq08DqBHz4gRJ9jafl5w,8
-tequila_basic-1.9.0.dist-info/RECORD,,
+tequila_basic-1.9.1.dist-info/LICENSE,sha256=oG1FtUav5_xrym9ByiG5emJDQRcbnAfTB08fRV9TCiE,1114
+tequila_basic-1.9.1.dist-info/METADATA,sha256=T_Um6-6ZQ9139PZ718W89V3XSY4tMdDv3mqaw--X730,19293
+tequila_basic-1.9.1.dist-info/WHEEL,sha256=Xo9-1PvkuimrydujYJAjF7pCkriuXBpUPEjma1nZyJ0,92
+tequila_basic-1.9.1.dist-info/top_level.txt,sha256=VBH0gl6mDMbcLHKlO0yEAqtcq08DqBHz4gRJ9jafl5w,8
+tequila_basic-1.9.1.dist-info/RECORD,,

{tequila_basic-1.9.0.dist-info → tequila_basic-1.9.1.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.41.2)
+Generator: bdist_wheel (0.41.3)
 Root-Is-Purelib: true
 Tag: py3-none-any