| 摘要 |
PROBLEM TO BE SOLVED: To provide an atom position for which all force functioning to a free atom is suppressed within calculation accuracy at a high speed with high accuracy. SOLUTION: In a data input part 1, the atom position, a potential, a judgement coefficientβ, convergence accuracy, a limit value and the number of times of a loop are read. In a pre-processing part 2, the positional relation of respective atoms is obtained and the force of the atoms is calculated and ranked in an ascending order. In a moving processing part 6, an atom 1 is moved for a moving distance calculated by a limited Newton method. The force of the atom 1 after movement is calculated and the judgement of repetition is performed in a judgment part 7. In a correction processing part 8, the correction of the positional relation and ranking due to the movement of the atom 1 is performed. In a judgement part 10, when the force of the atom 1 becomes smaller than the convergence accuracy, a loop 4 is passed through and energy to be optimum arrangement is calculated in a processing part 12.
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