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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
89 lines
2.1 KiB
ReStructuredText
89 lines
2.1 KiB
ReStructuredText
=================
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Quick-start guide
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=================
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This tutorial should talk you through everything you need to get started with
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the |qp|. As an example, we will run a CIPSI calculation on the HCN molecule.
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.. important::
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Before using the |qp|, it is required to source the file
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:file:`quantum_package.rc` if it has not been done already in the current
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shell.
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.. Include demo video here
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Create the EZFIO database
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=========================
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The data relative to calculations are stored in an |EZFIO| database.
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|EZFIO| is a hierarchical data format which uses the hierarchy of the file
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system to organize the data, as files stored in a directory.
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The data in the |EZFIO| directory are stored as plain text files, so it can be
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opened with any text editor.
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To access the data of the |EZFIO| database, the APIs (Fortran, |Python|,
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|OCaml| or Bash) provided by |EZFIO| should be used, or tools using these APIs
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such as :ref:`qp_edit` provided with the |qp|.
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First, create an `xyz` file containing the coordinates of the molecule.
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The file :file:`hcn.xyz` contains::
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3
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HCN molecule
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C 0.0 0.0 0.0
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H 0.0 0.0 1.064
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N 0.0 0.0 -1.156
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This xyz file is now used with the :ref:`qp_create_ezfio_from_xyz` command to
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create an |EZFIO| database with the 6-31G basis set:
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.. code:: bash
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qp_create_ezfio_from_xyz -b "6-31G" hcn.xyz -o hcn
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The EZFIO database now contains data relative to the nuclear coordinates and the atomic
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basis set:
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.. code:: bash
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$ ls hcn
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ao_basis/ electrons/ ezfio/ nuclei/ pseudo/
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Run a Hartree-Fock calculation
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------------------------------
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The program :ref:`qp_run` is the driver program of the |qp|. To run an SCF calculation,
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just run
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.. code:: bash
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qp_run SCF hcn
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The expected energy is ``-92.8278566979`` au.
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.. seealso::
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The documentation of the :ref:`Hartree_Fock` module.
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.. important:: TODO
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.. include:: /work.rst
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* qp_run
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* qp_convert
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* Interfaces : molden/fcidump
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* Natural orbitals
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* Parameters for Hartree-Fock
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* Parameters for Davidson
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* Running in parallel
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* Parameters for selection (Generators/selectors)
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