The smash_pcm_1.0 from jameschums

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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.

License: Apache License 2.0

Makefile 0.06% Fortran 99.94% Shell 0.01%

smash_pcm_1.0's Introduction

  ===========================
      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.
    [email protected] (Kazuya Ishimura, Institute for Molecular Science)

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