Commit b8fd3275 authored by gechri's avatar gechri

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......@@ -32,19 +32,26 @@ Direct Dynamics Database improvements code
Purpose of Module
_________________
The module focuses on improving the efficiency of Direct Dynamics variational multi-configuration Gaussian wavepacket (DD-vMCG) method.
During every Direct Dynamics propagation step the calculated energies, gradients and hessian matrix are stored in a database.
One important challenge of this method is the time needed to continually reread, sort and analyze this database which makes the
calculation of a large system very expensive. Employing a dynamic and smaller version of the database with selected points only
relevant to each basis function, each time the program needs to use stored data points, reduces massively the cost of the calculation.
Thus, treatment of larger systems is now possible. The module has been added and tested within the Quantics quantum dynamics package
which is available on Gitlab and at the same time the code benefits from parallel running.
The module focuses on improving the efficiency of Direct Dynamics variational
multi-configuration Gaussian wavepacket (DD-vMCG) method. During every
Direct Dynamics propagation step the calculated energies, gradients and
hessian matrix are stored in a database. One important challenge of this
method is the time needed to continually reread, sort and analyze this
database which makes the calculation of a large system very expensive.
Employing a dynamic and smaller version of the database with selected
points only relevant to each basis function, each time the program
needs to use stored data points, reduces massively the cost of the
calculation. Thus, treatment of larger systems is now possible.
The module has been added and tested within the Quantics quantum
dynamics package which is available on Gitlab and at the same
time the code benefits from parallel running.
Background Information
______________________
The latest version of quantics package and the code developed related to this module within the Quantics
The latest version of quantics package and the code developed
related to this module within the Quantics
software package are merged and available through Quantics.gitlab_.
.. _Quantics.gitlab: https://gitlab.com/quantics/quantics.git
......@@ -53,17 +60,21 @@ software package are merged and available through Quantics.gitlab_.
Application
______________________
This module will be extensively used in the near future to study the photochemistry of large systems,
whose size limited the application of the previous version of the DD-vMCG code.
This module will be extensively used in the near future to study the
photochemistry of large systems, whose size limited the application
of the previous version of the DD-vMCG code.
Testing
_______
After Quantics code has been successfully installed. The Quantics README file will help you to install the Quantics code.
All the tests available for Direct Dynamics are suitable to test this module and can be found at ``inputs/``.
A good and quick example is Butatriene. After you have copied the ``but_dd.inp`` file and the ``but_dddata`` directory,
the test can be done through the following command::
After Quantics code has been successfully installed. The Quantics
README file will help you to install the Quantics code.
All the tests available for Direct Dynamics are suitable to test
this module and can be found at ``inputs/``. A good and quick
example is Butatriene. After you have copied the ``but_dd.inp``
file and the ``but_dddata`` directory, the test can be done
through the following command::
$ quantics but_dd.inp
......@@ -71,8 +82,10 @@ the test can be done through the following command::
Source Code
___________
The source code for this module can be found within the Quantics software which can be downloaded via Quantics.gitlab_.
You firstly need to make an account (gitlab). The quantics project has a private repository so you also need to be a member
The source code for this module can be found within the
Quantics software which can be downloaded via Quantics.gitlab_.
You firstly need to make an account (gitlab). The quantics
project has a private repository so you also need to be a member
of the project to clone it into your computer, then type::
$ git clone https://gitlab.com/quantics/quantics.git
......
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