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https://github.com/cmurilochem/qclearn

An educational software to learn fundamental quantum chemistry problems

https://github.com/cmurilochem/qclearn

Science Score: 13.0%

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    CITATION.cff file
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    .zenodo.json file
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    Low similarity (6.7%) to scientific vocabulary
Last synced: 9 months ago · JSON representation

Repository

An educational software to learn fundamental quantum chemistry problems

Basic Info
  • Host: GitHub
  • Owner: Cmurilochem
  • Language: C++
  • Default Branch: main
  • Homepage:
  • Size: 6.17 MB
Statistics
  • Stars: 0
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 0
Created over 3 years ago · Last pushed over 3 years ago
Metadata Files
Readme

README.md

QCLearn

An educational software to learn fundamental quantum chemistry problems. It generates iteratively wave function plots and expected energies for well-known problems like:

  • Particle in a 1D box.
  • Harmonic oscillator.
  • Rigid rotor.

Program dependencies

The user must ensure that the following utilities are available:

  • CMake 3.10 or better; 3.14+ highly recommended.
  • A C++ compatible compiler, e.g., g++ from gcc 9.1 or an upgrade.
  • Doxygen 1.8.17 or an upgrade.

Compilation & testing

  • To configure:

bash cmake -S . -B build

  • To build:

bash cmake --build build this process will generate an executable qclearn.x in the main directory.

  • To run: bash ./qclearn.x provided that the input file input.dat is in the same directory as qclearn.x.

  • To test (--target can be written as -t in CMake 3.15+):

bash cmake --build build --target test

  • To generate documentation

bash cmake --build build --target docs

Owner

  • Name: Carlos Murilo Romero Rocha
  • Login: Cmurilochem
  • Kind: user

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