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