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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jameschums/smash_pcm_1.0
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=========================== 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)
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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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