AiiDA Scine AutoCAS

AiiDA plugin for Scine AutoCAS.

Installation

The plugin can be installed using pip assuming AiiDA has already been installed.

git clone https://github.com/microsoft/aiida-autocas.git
cd aiida-autocas
pip install -e .

Usage

First, create an AiiDA Code autocas@local pointing to the scine_autocas/__main__.py script (see aiida-core docs).

Load this code in the example script examples/n2.py and run it via ./n2.py.

Calculation Input Parameters

The AutoCAS CalcJob takes a structure input, which provides the molecular geometry. Further parameters allow users to modify the settings, but all of these input variables have default values and are thus optional.

Variable	Type	Default	Description
structure	Structure Data	None	Molecular geometry of the system
basis_set	String	def2-svpd	The basis set to use for the quantum chemistry calculations
charge	Int	0	Charge of the system
multiplicity	Int	1	Spin multiplicity of the system
double_d_shell	Bool	True	Whether to include the d shell for 3d transition metals
interface	String	chronusq	Which interface to quantum chemistry software should be used
method	String	dmrg_ci	Which active space method to use for the final energy (e.g. dmrg_ci, casscf, casci)
dmrg_bond_dimension	Int	1000	The bond dimension to use for the final DMRG calculation when using method=dmrg_ci
dmrg_sweeps	Int	10	The number of DMRG sweeps to perform for the final DMRG calculation when using method=dmrg_ci
large_cas_protocol	Bool	False	Whether to use the Large CAS protocol

Calculation Output Results

Upon completion of the CalcJob, the following results (using AiiDA data types) are returned.

Variable	Type	Description
n_active_electrons	Int	Number of electrons in determined active space
n_active_orbitals	Int	Number of orbitals in the choosen active space
active_orbitals	ArrayData	One dimensional array containing the orbital indices of the choosen active space
energy	Float	Energy of the system using the method choosen in the input (e.g. DRMG, CASCI, CASSCF)

Contributing

This project welcomes contributions and suggestions. Most contributions require you to agree to a Contributor License Agreement (CLA) declaring that you have the right to, and actually do, grant us the rights to use your contribution. For details, visit https://cla.opensource.microsoft.com.

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This project has adopted the Microsoft Open Source Code of Conduct. For more information see the Code of Conduct FAQ or contact opencode@microsoft.com with any additional questions or comments.

Trademarks

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