Name of the Program: NDELOC
Program Version : 1.2.17
Program Version Date: Apr 22, 2022
Manual Version Date: Apr 23, 2022
NDELOC performs (de)localization indices calculations by means of the use of real space partitionings (Hirshfeld, QTAIM, ELF, ...)
- Otero, N.; Mandado, M. NDELOC v1.2.17 (2022), Universidade de Vigo.
The following publications are recommended to be cited in any work presenting results obtained with NDELOC:
- Mandado, M.; González-Moa, M. J.; Mosquera, R. A. "QTAIM n-center delocalization indices as descriptors of aromaticity in mono and polyheterocycles", J. Comput. Chem., 28, 127-136 (2007).
- Mandado, M.; González-Moa, M. J.; Mosquera, R. A. "Chemical graph theory and n-center electron delocalization indices: A study on polycyclic aromatic hydrocarbons", J. Comput. Chem., 28, 1625-1633 (2007).
- Karamanis, P.; Otero, N.; Pouchan, C. "Unleashing the Quadratic Nonlinear Optical Responses of Graphene by Confining White-Graphene (h-BN) Sections in Its Framework", J. Am. Chem. Soc., 136, 7464-7473 (2014).
NDELOC version 1.2.17
MIT LICENSE
Copyright (c) 2022, Nicolás Otero Martínez (nom05 (at) uvigo.es) and Marcos Mandado Alonso (mandado (at) uvigo.es).
A small part of the program needs to use a quicksort module to efficiently sort distances between pairs of atoms in a parallelized way. For this purpose, we have added the module called mo_quicksort.f90, together with its dependencies mo_utils.f90 and mo_kinds.f90, from the JAMS Fortran library, distributed under the MIT license by Matthias Cuntz, Juliane Mai and Stephan Thober.
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
Contents of the folders distributed in this version: To be finished ...
NOTE1: The preferred platform or, more specifically, the platform the developers use is GNU/Linux. MS Windows is an untested alternative. Through WSL or WSL2 the compilation would be equivalent to the following instructions. It is beyond the scope of this manual to explain how to activate these options in MS Windows.
Follow the instructions:
- Clone firstly the repository:
git clone https://github.com/nom05/ndeloc- Enter in the directory:
cd ndeloc
- Enter in the directory:
- Verify your current CMake version is equal or greater than 2.8.12 (probably we will change the requirements because this version is obsolete):
cmake --version - Create a new directory called
buildand enter inside, for example:mkdir build; cd build - Next, create the compilation environment:
cmake ..- CMake will detect the compiler searching from several targets. Usually, the first one it finds is GNU Fortran (gfortran). To specify another alternative compiler, use the option:
cmake -DCMAKE\_Fortran\_COMPILER=ifort ..
- CMake will detect the compiler searching from several targets. Usually, the first one it finds is GNU Fortran (gfortran). To specify another alternative compiler, use the option:
- And finally compile the code:
makeTIP: To compile faster use several processor threads (increase the number of threads, #threads) through the option-j#threads. For example,make -j3will set three (3) threads. - You will find the executable in the current compilation directory:
ndeloc.x
WARNING: We recommend to use gfortran as default compiler according to our tests. Intel Fortran compiler (ifort) does not represent any advantage over the former.
You can run NDELOC: ./ndeloc.x
By default, when the program is executed without arguments, it prints a short help.
To be finished ...