137 lines
6.0 KiB
Plaintext
137 lines
6.0 KiB
Plaintext
---
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title: FCIDumpDriver
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description: API reference for qiskit.chemistry.drivers.FCIDumpDriver
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in_page_toc_min_heading_level: 1
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python_api_type: class
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python_api_name: qiskit.chemistry.drivers.FCIDumpDriver
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---
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# qiskit.chemistry.drivers.FCIDumpDriver
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<Class id="qiskit.chemistry.drivers.FCIDumpDriver" isDedicatedPage={true} github="https://github.com/qiskit-community/qiskit-aqua/tree/stable/0.9/qiskit/chemistry/drivers/fcidumpd/fcidumpdriver.py" signature="FCIDumpDriver(fcidump_input, atoms=None)" modifiers="class">
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Qiskit chemistry driver reading an FCIDump file.
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The FCIDump format is partially defined in Knowles1989.
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**References**
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**Knowles1989: Peter J. Knowles, Nicholas C. Handy,**
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A determinant based full configuration interaction program, Computer Physics Communications, Volume 54, Issue 1, 1989, Pages 75-83, ISSN 0010-4655, [https://doi.org/10.1016/0010-4655(89)90033-7](https://doi.org/10.1016/0010-4655\(89\)90033-7).
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**Parameters**
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* **fcidump\_input** (`str`) – Path to the FCIDump file.
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* **atoms** (`Optional`\[`List`\[`str`]]) – Allows to specify the atom list of the molecule. If it is provided, the created QMolecule instance will permit frozen core Hamiltonians. This list must consist of valid atom symbols.
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**Raises**
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[**QiskitChemistryError**](qiskit.chemistry.QiskitChemistryError "qiskit.chemistry.QiskitChemistryError") – If `fcidump_input` is not a string or if `atoms` is not a list of valid atomic symbols as specified in `QMolecule`.
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### \_\_init\_\_
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<Function id="qiskit.chemistry.drivers.FCIDumpDriver.__init__" signature="__init__(fcidump_input, atoms=None)">
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**Parameters**
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* **fcidump\_input** (`str`) – Path to the FCIDump file.
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* **atoms** (`Optional`\[`List`\[`str`]]) – Allows to specify the atom list of the molecule. If it is provided, the created QMolecule instance will permit frozen core Hamiltonians. This list must consist of valid atom symbols.
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**Raises**
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[**QiskitChemistryError**](qiskit.chemistry.QiskitChemistryError "qiskit.chemistry.QiskitChemistryError") – If `fcidump_input` is not a string or if `atoms` is not a list of valid atomic symbols as specified in `QMolecule`.
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</Function>
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## Methods
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| ------------------------------------------------------------------------------------------------------------------------------------------ | ------------------------------------------------------ |
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| [`__init__`](#qiskit.chemistry.drivers.FCIDumpDriver.__init__ "qiskit.chemistry.drivers.FCIDumpDriver.__init__")(fcidump\_input\[, atoms]) | **type fcidump\_input**`str` |
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| [`dump`](#qiskit.chemistry.drivers.FCIDumpDriver.dump "qiskit.chemistry.drivers.FCIDumpDriver.dump")(q\_mol, outpath\[, orbsym, isym]) | Convenience method to produce an FCIDump output file. |
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| [`run`](#qiskit.chemistry.drivers.FCIDumpDriver.run "qiskit.chemistry.drivers.FCIDumpDriver.run")() | Constructs a QMolecule instance out of a FCIDump file. |
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## Attributes
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| ------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------------------------------- |
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| [`basis`](#qiskit.chemistry.drivers.FCIDumpDriver.basis "qiskit.chemistry.drivers.FCIDumpDriver.basis") | return basis |
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| [`hf_method`](#qiskit.chemistry.drivers.FCIDumpDriver.hf_method "qiskit.chemistry.drivers.FCIDumpDriver.hf_method") | return Hartree-Fock method |
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| [`molecule`](#qiskit.chemistry.drivers.FCIDumpDriver.molecule "qiskit.chemistry.drivers.FCIDumpDriver.molecule") | return molecule |
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| [`supports_molecule`](#qiskit.chemistry.drivers.FCIDumpDriver.supports_molecule "qiskit.chemistry.drivers.FCIDumpDriver.supports_molecule") | True for derived classes that support Molecule. |
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### basis
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<Attribute id="qiskit.chemistry.drivers.FCIDumpDriver.basis">
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return basis
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**Return type**
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`str`
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</Attribute>
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### dump
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<Function id="qiskit.chemistry.drivers.FCIDumpDriver.dump" signature="dump(q_mol, outpath, orbsym=None, isym=1)" modifiers="static">
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Convenience method to produce an FCIDump output file.
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**Parameters**
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* **outpath** (`str`) – Path to the output file.
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* **q\_mol** (`QMolecule`) – QMolecule data to be dumped. It is assumed that the nuclear\_repulsion\_energy in this QMolecule instance contains the inactive core energy.
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* **orbsym** (`Optional`\[`List`\[`str`]]) – A list of spatial symmetries of the orbitals.
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* **isym** (`int`) – The spatial symmetry of the wave function.
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**Return type**
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`None`
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</Function>
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### hf\_method
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<Attribute id="qiskit.chemistry.drivers.FCIDumpDriver.hf_method">
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return Hartree-Fock method
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**Return type**
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`str`
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</Attribute>
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### molecule
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<Attribute id="qiskit.chemistry.drivers.FCIDumpDriver.molecule">
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return molecule
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**Return type**
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`Optional`\[`Molecule`]
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</Attribute>
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### run
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<Function id="qiskit.chemistry.drivers.FCIDumpDriver.run" signature="run()">
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Constructs a QMolecule instance out of a FCIDump file.
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**Return type**
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`QMolecule`
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**Returns**
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A QMolecule instance populated with a minimal set of required data.
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</Function>
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### supports\_molecule
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<Attribute id="qiskit.chemistry.drivers.FCIDumpDriver.supports_molecule">
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True for derived classes that support Molecule.
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**Return type**
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`bool`
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**Returns**
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True if Molecule is supported.
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</Attribute>
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</Class>
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