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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:
cmake -S . -B build
  • To build:
cmake --build build

this process will generate an executable qclearn.x in the main directory.

  • To run:
./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+):
cmake --build build --target test
  • To generate documentation
cmake --build build --target docs