-
Notifications
You must be signed in to change notification settings - Fork 1
forked from CMSI SMASH dev 2.30, using this repo to try and incorporate ddpcm, nothing is working, this is just holding the code for me whilst i work on it. I do NOT own any of this code, its very good fortran mind you. However, 2 electron integrals are complex and this will take ages.
License
jameschums/smash_pcm_1.0
Folders and files
| Name | Name | Last commit message | Last commit date | |
|---|---|---|---|---|
Repository files navigation
===========================
SMASH version 2.3.0
===========================
About SMASH
-----------
Scalable Molecular Analysis Solver for High-performance computing systems
(SMASH) is open-source software for massively parallel quantum
chemistry calculations. It is currently capable of energy, analytical
gradient, and geometry optimization calculations of Hartree-Fock
theory, Density Functional Theory (DFT), and Second-order
Moller-Plesset (MP2) perturbation theory. DFT calculations can be
performed on 100,000 CPU cores of K Computer with high parallel efficiency.
The Fortran 90/95 language is used with MPI and OpenMP for
inter-node and intra-node parallelization, respectively. Supported
platforms are x86-64/Linux with Intel or GNU compilers, and K Computer
and FX10 with Fujitsu compiler. SMASH is developed and distributed
under the Apache License 2.0.
Documentation
-------------
User's and programmer's manuals are included in the doc/ directory.
A user's manual written in Japanese is also available.
You can also download the document from the following site:
https://sourceforge.net/projects/smash-qc/files/
Installation
------------
Please see the file called INSTALL.
Sample input and output
-----------------------
Sample input and output files are included in the example/ directory.
Licensing
---------
Please see the file called LICENSE.
Visualization
-------------
Vtk and cube file generators are included in the visual/ directory.
Contact
-------
If you have questions or find bugs, please contact the developer via e-mail.
ishimura.smash@gmail.com (Kazuya Ishimura, Institute for Molecular Science)
About
forked from CMSI SMASH dev 2.30, using this repo to try and incorporate ddpcm, nothing is working, this is just holding the code for me whilst i work on it. I do NOT own any of this code, its very good fortran mind you. However, 2 electron integrals are complex and this will take ages.
Topics
Resources
License
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published