mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-20 06:48:20 +02:00
![Anthony Scemama](/assets/img/avatar_default.png)
* 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
=================
|
|
Quick-start guide
|
|
=================
|
|
|
|
This tutorial should talk you through everything you need to get started with
|
|
the |qp|. As an example, we will run a CIPSI calculation on the HCN molecule.
|
|
|
|
.. important::
|
|
|
|
Before using the |qp|, it is required to source the file
|
|
:file:`quantum_package.rc` if it has not been done already in the current
|
|
shell.
|
|
|
|
|
|
.. Include demo video here
|
|
|
|
|
|
Create the EZFIO database
|
|
=========================
|
|
|
|
The data relative to calculations are stored in an |EZFIO| database.
|
|
|EZFIO| is a hierarchical data format which uses the hierarchy of the file
|
|
system to organize the data, as files stored in a directory.
|
|
The data in the |EZFIO| directory are stored as plain text files, so it can be
|
|
opened with any text editor.
|
|
To access the data of the |EZFIO| database, the APIs (Fortran, |Python|,
|
|
|OCaml| or Bash) provided by |EZFIO| should be used, or tools using these APIs
|
|
such as :ref:`qp_edit` provided with the |qp|.
|
|
|
|
First, create an `xyz` file containing the coordinates of the molecule.
|
|
The file :file:`hcn.xyz` contains::
|
|
|
|
3
|
|
HCN molecule
|
|
C 0.0 0.0 0.0
|
|
H 0.0 0.0 1.064
|
|
N 0.0 0.0 -1.156
|
|
|
|
|
|
This xyz file is now used with the :ref:`qp_create_ezfio_from_xyz` command to
|
|
create an |EZFIO| database with the 6-31G basis set:
|
|
|
|
.. code:: bash
|
|
|
|
qp_create_ezfio_from_xyz -b "6-31G" hcn.xyz -o hcn
|
|
|
|
The EZFIO database now contains data relative to the nuclear coordinates and the atomic
|
|
basis set:
|
|
|
|
.. code:: bash
|
|
|
|
$ ls hcn
|
|
ao_basis/ electrons/ ezfio/ nuclei/ pseudo/
|
|
|
|
|
|
Run a Hartree-Fock calculation
|
|
------------------------------
|
|
|
|
The program :ref:`qp_run` is the driver program of the |qp|. To run an SCF calculation,
|
|
just run
|
|
|
|
.. code:: bash
|
|
|
|
qp_run SCF hcn
|
|
|
|
The expected energy is ``-92.8278566979`` au.
|
|
|
|
.. seealso::
|
|
|
|
The documentation of the :ref:`Hartree_Fock` module.
|
|
|
|
|
|
|
|
|
|
|
|
.. important:: TODO
|
|
|
|
.. include:: /work.rst
|
|
|
|
* qp_run
|
|
* qp_convert
|
|
* Interfaces : molden/fcidump
|
|
* Natural orbitals
|
|
* Parameters for Hartree-Fock
|
|
* Parameters for Davidson
|
|
* Running in parallel
|
|
* Parameters for selection (Generators/selectors)
|
|
|