Python permutation_symmetry_fc3 예제들

예제 #1

def set_permutation_symmetry_fc3(fc3):
    try:
        import phono3py._phono3py as phono3c
        phono3c.permutation_symmetry_fc3(fc3)
    except ImportError:
        num_atom = fc3.shape[0]
        for i in range(num_atom):
            for j in range(i, num_atom):
                for k in range(j, num_atom):
                    fc3_elem = set_permutation_symmetry_fc3_elem(fc3, i, j, k)
                    copy_permutation_symmetry_fc3_elem(fc3, fc3_elem, i, j, k)

예제 #2

파일: fc3.py 프로젝트: thomas-niehaus/phono3py

def set_permutation_symmetry_fc3(fc3):
    try:
        import phono3py._phono3py as phono3c
        phono3c.permutation_symmetry_fc3(fc3)
    except ImportError:
        print("Phono3py C-routine is not compiled correctly.")
        num_atom = fc3.shape[0]
        for i in range(num_atom):
            for j in range(i, num_atom):
                for k in range(j, num_atom):
                    fc3_elem = set_permutation_symmetry_fc3_elem(fc3, i, j, k)
                    copy_permutation_symmetry_fc3_elem(fc3, fc3_elem, i, j, k)