Vibrational structure calculations (#1232)

* bosonic operator class

* solved the immutable tuple problem

* uvcc variational form

* added the Compact Heuristic for Chemistry

* added a print function for looking at the relevant exact states

* added the support_parametrized_circuit flag. at the moment uvcc and chc don't support it.

* added the vModes initial state

* renaming VModes to VSCF

* Add G16 driver giving log file result

* Map indices A to H and fix harmonics

* Modified the harmonic integral code to take into consideration the kinetic terms. Removed the omega dependance since it's already taken care of by the parser. added the number of modals as a argument such that it can be modulated by the user.

* changed the indexing to match the bosonic operator input + added docstring

* parametrized circuit capability for chc and uvcc

* fixed the harmonic integrals

* parametrized circuit fixed for chc and uvcc

* unit tests for vscf, uvcc and chc

* test for the bosonic operator and fix the print option for the exact energies in the bosonic operator to work with Statevector objects. Also added a method to return the relevant ground state energy given previous diagonalization in the bosonic operator

* fixed the harmonic integral function and fixed the print function of the bosonic operator

* unit test for the harmonic integrals

* gaussian log for tests

* modified gaussian log

* Add test to check num qubits has been set

* Replace vscf 'u3' gate use (which will be deprecated) by 'u'

Co-authored-by: woodsp <[email protected]>
Co-authored-by: Manoel Marques <[email protected]>
Co-authored-by: Steve Wood <[email protected]>

.pylintdict

@@ -54,6 +54,7 @@ bmod
 bohr
 bool
 boolean
+bosonic
 bpa
 brassard
 bravyi
@@ -66,6 +67,7 @@ cdf
 cdot
 ceil
 cfg
+chc
 chernoff
 chu
 chuang's
@@ -157,6 +159,7 @@ ecc
 eckstein
 ee
 eigen
+eigenenergies
 eigensolver
 eigensolvers
 eigenstate
@@ -306,6 +309,7 @@ izaac
 jac
 jacobian
 jb
+jcf
 ji
 jl
 jordan
@@ -333,6 +337,7 @@ len
 leq
 lhs
 libname
+Libor
 lih
 lijh
 lin
@@ -365,6 +370,7 @@ maxfun
 maxima
 maxiter
 maxiters
+McArdle
 mccluskey
 mct
 mdl
@@ -381,6 +387,7 @@ minwidth
 mitarai
 mle
 moc
+modals
 mohij
 mohijkl
 mol
@@ -439,6 +446,7 @@ observables
 oe
 oi
 ok
+Ollitrault
 onee
 online
 onodera
@@ -532,6 +540,7 @@ quantile
 quantized
 quantumcircuit
 quantumregister
+quartic
 qubit
 qubitization
 qubits
@@ -694,17 +703,22 @@ upperbound
 username
 usr
 utils
+uvcc
 vals
 varform
 variational
 vartype
 vazirani
+vecs
+Veis
 vertices
+vibrational
 ville
 visualisation
 vqc
 vqe
 vqe's
+vscf
 watrous's
 wavefunction
 wavefunctions

qiskit/chemistry/__init__.py

@@ -129,12 +129,13 @@
    QiskitChemistryError
 
 Chemistry Classes
-==================
+=================
 
 .. autosummary::
    :toctree: ../stubs/
    :nosignatures:
 
+   BosonicOperator
    FermionicOperator
    QMolecule
    MP2Info
@@ -155,13 +156,15 @@
 
 from .qiskit_chemistry_error import QiskitChemistryError
 from .qmolecule import QMolecule
+from .bosonic_operator import BosonicOperator
 from .fermionic_operator import FermionicOperator
 from .mp2info import MP2Info
 from ._logging import (get_qiskit_chemistry_logging,
                        set_qiskit_chemistry_logging)
 
 __all__ = ['QiskitChemistryError',
            'QMolecule',
+           'BosonicOperator',
            'FermionicOperator',
            'MP2Info',
            'get_qiskit_chemistry_logging',