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.
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SMASH version 2.3.0
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About SMASH
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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
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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
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Please see the file called INSTALL.
Sample input and output
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Sample input and output files are included in the example/ directory.
Licensing
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Please see the file called LICENSE.
Visualization
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Vtk and cube file generators are included in the visual/ directory.
Contact
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If you have questions or find bugs, please contact the developer via e-mail.
[email protected] (Kazuya Ishimura, Institute for Molecular Science)