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ExaChem Developer Guide | ||
======================= | ||
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TBD | ||
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############################# | ||
Introduction to ExaChem | ||
############################# | ||
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**ExaChem** is a suite of scalable electronic structure methods to perform ground and excited-state calculations on molecular systems. | ||
These methodologies are implemented using the Tensor Algebra for Many-body Methods (`TAMM <https://github.com/NWChemEx-Project/TAMM>`_) library. | ||
TAMM is a parallel tensor algebra library for performance-portable development of scalable electronic structure methods that can be run on modern exascale computing platforms. | ||
ExaChem currently includes implementations of: Hartree-Fock (HF), MP2, CC2, CCSD, CCSD(T), CCSD-Lambda, EOM-CCSD, RT-EOM-CCSD, GFCCSD and double unitary coupled-cluster (DUCC). | ||
ExaChem and TAMM are actively being developed and maintained at the Pacific Northwest National Laboratory (`PNNL <https://pnnl.gov>`_) and distributed as open-source under the terms of the Apache License version 2.0. |
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.. role:: aspect (emphasis) | ||
.. role:: sep (strong) | ||
.. rst-class:: dl-parameters | ||
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.. TODO: Match defaults with code snippets | ||
======================== | ||
Basic input options | ||
======================== | ||
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**The input is a JSON file with the following JSON objects documented below. | ||
The** ``inputs`` **folder in this repository contains json files for several molecular systems.** | ||
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| :ref:`Geometry <Geometry>` | ||
| :ref:`Common options <Common>` | ||
| :ref:`Basis set options <Basis>` | ||
.. _Geometry: | ||
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Geometry | ||
~~~~~~~~ | ||
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A geometry can be specified as follows: | ||
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.. literalinclude:: ../../inputs/example.json | ||
:language: json | ||
:lines: 3-10 | ||
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:coordinates: The atom *symbol* followed by the *x y z* coordinates | ||
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:units: The following possible string values are recognized ``[default=angstrom]`` | ||
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* :strong:`"bohr"`: Atomic units (A.U.) | ||
* :strong:`"angstrom"`: Angstroms, converted to A.U. using the conversion factor 1.8897259878858. | ||
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.. _Common: | ||
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Common options | ||
~~~~~~~~~~~~~~ | ||
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Some common options supported are as follows: | ||
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.. literalinclude:: ../../inputs/example.json | ||
:language: json | ||
:lines: 16-23 | ||
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:maxiter: An integer used to specify the maximum number of iterations for all sections below. | ||
This value can be changed on a per section basis. ``[default: 50]`` | ||
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:debug: A boolean used to turn on debugging mode. ``[default: false]`` | ||
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:output_file_prefix: A string indicating the prefix for the name of the output folder where the results of a run are stored. | ||
The *default prefix* is the name of the input file without the *.json* extension. | ||
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.. _Basis: | ||
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Basis set options | ||
~~~~~~~~~~~~~~~~~ | ||
Currently support basis sets consisting of generally contracted Cartesian Gaussian functions up to a maximum angular momentum of six (h functions):: | ||
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"basis": { | ||
"basisset": "cc-pvdz", | ||
"gaussian_type": "spherical", | ||
"atom_basis": { | ||
"H": "cc-pvtz", | ||
"O": "aug-cc-pvtz" | ||
} | ||
} | ||
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:basisset: String specifying the basis set name. | ||
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:atom_basis: Specify the basis set for individual atoms. | ||
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.. :df_basisset: Used to specify the auxiliary basisset for density fitting. | ||
:gaussian_type: The following values are recognized | ||
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* :strong:`spherical (default)`: spherical-harmonic (5 d, 7 f, 9 g, ...) angular functions are utilized. | ||
* :strong:`cartesian`: Cartesian (6 d, 10 f, 15 g, ...) angular functions are utilized. | ||
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.. note:: | ||
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The correlation-consistent basis sets were designed using spherical harmonics and to use these, the spherical keyword should be specified. | ||
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.. _TASK: | ||
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TASK Options | ||
~~~~~~~~~~~~ | ||
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The **TASK** block of the input file specifies the method to run. Only a single task can be specified at once. The supported task options are shown below. | ||
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.. code-block:: json | ||
"TASK": { | ||
"scf": true, | ||
"mp2": false, | ||
"cc2": false, | ||
"fcidump": false, | ||
"cd_2e": false, | ||
"ducc": false, | ||
"ccsd": false, | ||
"ccsd_t": false, | ||
"ccsd_lambda": false, | ||
"eom_ccsd": false, | ||
"rteom_ccsd": false, | ||
"gfccsd": false | ||
} | ||
A task automatically runs the tasks it depends on. For e.g. if **ccsd** is enabled, it automatically runs the tasks **scf** (hartree fock) and **cd_2e** (cholesky decomposition of the 2e integrals). | ||
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