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Quantum-Dynamics-Modules/modules/Direct_Dynamics_Database/readme.rst

@@ -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