paddle_quantum.qchem.qchem.po

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# FIRST AUTHOR <EMAIL@ADDRESS>, 2022.
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#: ../../source/paddle_quantum.qchem.qchem.rst:2
msgid "paddle\\_quantum.qchem.qchem"
msgstr ""

#: of paddle_quantum.qchem.qchem:1
msgid "The function for quantum chemistry."
msgstr ""

#: of paddle_quantum.qchem.qchem.qubitOperator_to_Hamiltonian:1
msgid "Transfer openfermion form to Paddle Quantum Hamiltonian form."
msgstr ""

#: of paddle_quantum.qchem.qchem.active_space
#: paddle_quantum.qchem.qchem.fermionic_hamiltonian
#: paddle_quantum.qchem.qchem.geometry
#: paddle_quantum.qchem.qchem.get_molecular_data
#: paddle_quantum.qchem.qchem.qubitOperator_to_Hamiltonian
#: paddle_quantum.qchem.qchem.spin_hamiltonian
msgid "Parameters"
msgstr ""

#: of paddle_quantum.qchem.qchem.fermionic_hamiltonian:9
#: paddle_quantum.qchem.qchem.qubitOperator_to_Hamiltonian:3
#: paddle_quantum.qchem.qchem.spin_hamiltonian:3
msgid "Hamiltonian in openfermion form."
msgstr ""

#: of paddle_quantum.qchem.qchem.qubitOperator_to_Hamiltonian:4
msgid "Value less than tol will be ignored. Defaults to 1e-8."
msgstr ""

#: of paddle_quantum.qchem.qchem.active_space
#: paddle_quantum.qchem.qchem.fermionic_hamiltonian
#: paddle_quantum.qchem.qchem.geometry
#: paddle_quantum.qchem.qchem.get_molecular_data
#: paddle_quantum.qchem.qchem.qubitOperator_to_Hamiltonian
#: paddle_quantum.qchem.qchem.spin_hamiltonian
msgid "Returns"
msgstr ""

#: of paddle_quantum.qchem.qchem.qubitOperator_to_Hamiltonian:6
msgid "Hamiltonian in Paddle Quantum form."
msgstr ""

#: of paddle_quantum.qchem.qchem.active_space
#: paddle_quantum.qchem.qchem.fermionic_hamiltonian
#: paddle_quantum.qchem.qchem.geometry
#: paddle_quantum.qchem.qchem.get_molecular_data
#: paddle_quantum.qchem.qchem.qubitOperator_to_Hamiltonian
#: paddle_quantum.qchem.qchem.spin_hamiltonian
msgid "Return type"
msgstr ""

#: of paddle_quantum.qchem.qchem.geometry:1
msgid "Read molecular geometry information."
msgstr ""

#: of paddle_quantum.qchem.qchem.geometry:3
msgid ""
"Including molecular geometry information in string, take H2 as an example"
" ``[['H', [-1.68666, 1.79811, 0.0]], ['H', [-1.12017, 1.37343, 0.0]]]``. "
"Defaults to None."
msgstr ""

#: of paddle_quantum.qchem.qchem.geometry:5
msgid "The path of .xyz file. Defaults to None."
msgstr ""

#: of paddle_quantum.qchem.qchem.geometry
msgid "Raises"
msgstr ""

#: of paddle_quantum.qchem.qchem.geometry:7
msgid "The two optional input cannot be None simultaneously."
msgstr ""

#: of paddle_quantum.qchem.qchem.geometry:9
#: paddle_quantum.qchem.qchem.get_molecular_data:3
msgid "Molecular geometry information."
msgstr ""

#: of paddle_quantum.qchem.qchem.get_molecular_data:1
msgid ""
"Calculate necessary values of molecule, including one-body integrations, "
"two-body integrations, and the ground state energy calculated by a chosen"
" method"
msgstr ""

#: of paddle_quantum.qchem.qchem.get_molecular_data:4
msgid "Molecular charge. Defaults to 0."
msgstr ""

#: of paddle_quantum.qchem.qchem.get_molecular_data:5
msgid "Molecular multiplicity. Defaults to 1."
msgstr ""

#: of paddle_quantum.qchem.qchem.get_molecular_data:6
msgid ""
"Most common used basis are ‘sto-3g’, ‘6-31g’. For more basis options, "
"please refer to "
"https://psicode.org/psi4manual/master/basissets_byelement.html#apdx-"
"basiselement. Defaults to 'sto-3g'."
msgstr ""

#: of paddle_quantum.qchem.qchem.get_molecular_data:8
msgid ""
"Method to calculate ground state energy, including ``scf``, ``fci``. "
"Defaults to ``scf``."
msgstr ""

#: of paddle_quantum.qchem.qchem.get_molecular_data:9
msgid "If need to save molecule information as .hdf5 file. Defaults to True."
msgstr ""

#: of paddle_quantum.qchem.qchem.get_molecular_data:10
msgid ""
"If need to print ground state energy calculated by chosen method. "
"Defaults to True."
msgstr ""

#: of paddle_quantum.qchem.qchem.get_molecular_data:11
msgid "The name of the file to save. Defaults to \"\"."
msgstr ""

#: of paddle_quantum.qchem.qchem.get_molecular_data:12
msgid "The path of the file to save. Defaults to \".\"."
msgstr ""

#: of paddle_quantum.qchem.qchem.fermionic_hamiltonian:3
#: paddle_quantum.qchem.qchem.get_molecular_data:14
msgid "A class contains information of the molecule."
msgstr ""

#: of paddle_quantum.qchem.qchem.active_space:1
msgid ""
"Calculate active space by nominating the number of active electrons and "
"active orbitals."
msgstr ""

#: of paddle_quantum.qchem.qchem.active_space:3
msgid "Number of total electrons."
msgstr ""

#: of paddle_quantum.qchem.qchem.active_space:4
msgid "Number of total orbitals."
msgstr ""

#: of paddle_quantum.qchem.qchem.active_space:5
#: paddle_quantum.qchem.qchem.fermionic_hamiltonian:5
#: paddle_quantum.qchem.qchem.spin_hamiltonian:5
msgid "Spin multiplicity. Defaults to 1."
msgstr ""

#: of paddle_quantum.qchem.qchem.active_space:6
#: paddle_quantum.qchem.qchem.fermionic_hamiltonian:6
#: paddle_quantum.qchem.qchem.spin_hamiltonian:7
msgid ""
"Number of active electrons, default to the case that all electrons are "
"active."
msgstr ""

#: of paddle_quantum.qchem.qchem.active_space:7
#: paddle_quantum.qchem.qchem.fermionic_hamiltonian:7
#: paddle_quantum.qchem.qchem.spin_hamiltonian:8
msgid ""
"Number of active orbitals, default to the case that all orbitals are "
"active."
msgstr ""

#: of paddle_quantum.qchem.qchem.active_space:9
msgid "Index for core orbitals and active orbitals."
msgstr ""

#: of paddle_quantum.qchem.qchem.fermionic_hamiltonian:1
msgid "Calculate the fermionic hamiltonian of the given molecule."
msgstr ""

#: of paddle_quantum.qchem.qchem.fermionic_hamiltonian:4
#: paddle_quantum.qchem.qchem.spin_hamiltonian:4
msgid "Path of .hdf5 file of molecule. Defaults to None."
msgstr ""

#: of paddle_quantum.qchem.qchem.spin_hamiltonian:1
msgid "Generate Hamiltonian in Paddle Quantum form."
msgstr ""

#: of paddle_quantum.qchem.qchem.spin_hamiltonian:6
msgid ""
"Transformation method, default to ``jordan_wigner``, besides, "
"``bravyi_kitaev`` is supported. Defaults to ``jordan_wigner``."
msgstr ""

#: of paddle_quantum.qchem.qchem.spin_hamiltonian:10
msgid "Hamiltonian in Paddle Quantum form"
msgstr ""