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/*******************************************************************************/ / / These are the examples of ABACUS program. / /*******************************************************************************/ Here are two examples: 1. Generate projectors (a series of bessel functions) for DeePKS. \ A file named `jle.orb` will be generated which contains the projectors. - see pw_H2O 2. A scf calculation with a trained DeePKS model loaded. A few .npy files will \ be generated which are for DeePKS training only. The total energy and \ force will be output in a way as a normal SCF job does. - see lcao_H2O