C++ (Cpp) mat_transpose_matrix_i3示例

示例#1

文件： kpoint.c 项目： AlbertDeFusco/spglib

static MatINT *get_point_group_reciprocal(const MatINT * rotations,
					  const int is_time_reversal)
{
  int i, j, num_rot;
  MatINT *rot_reciprocal, *rot_return;
  int *unique_rot;
  SPGCONST int inversion[3][3] = {
    {-1, 0, 0 },
    { 0,-1, 0 },
    { 0, 0,-1 }
  };
  
  if (is_time_reversal) {
    rot_reciprocal = mat_alloc_MatINT(rotations->size * 2);
  } else {
    rot_reciprocal = mat_alloc_MatINT(rotations->size);
  }
  unique_rot = (int*)malloc(sizeof(int) * rot_reciprocal->size);
  for (i = 0; i < rot_reciprocal->size; i++) {
    unique_rot[i] = -1;
  }

  for (i = 0; i < rotations->size; i++) {
    mat_transpose_matrix_i3(rot_reciprocal->mat[i], rotations->mat[i]);
    
    if (is_time_reversal) {
      mat_multiply_matrix_i3(rot_reciprocal->mat[rotations->size+i],
			     inversion,
			     rot_reciprocal->mat[i]);
    }
  }

  num_rot = 0;
  for (i = 0; i < rot_reciprocal->size; i++) {
    for (j = 0; j < num_rot; j++) {
      if (mat_check_identity_matrix_i3(rot_reciprocal->mat[unique_rot[j]],
				       rot_reciprocal->mat[i])) {
	goto escape;
      }
    }
    unique_rot[num_rot] = i;
    num_rot++;
  escape:
    ;
  }

  rot_return = mat_alloc_MatINT(num_rot);
  for (i = 0; i < num_rot; i++) {
    mat_copy_matrix_i3(rot_return->mat[i], rot_reciprocal->mat[unique_rot[i]]);    }
  free(unique_rot);
  mat_free_MatINT(rot_reciprocal);

  return rot_return;
}

示例#2

文件： kpoint.c 项目： yanikou19/spglib

/* num_q is the number of the qpoints. */
static PointSymmetry get_point_group_reciprocal(const MatINT * rotations,
						const int is_time_reversal)
{
  int i, j, num_pt = 0;
  MatINT *rot_reciprocal;
  PointSymmetry point_symmetry;
  SPGCONST int inversion[3][3] = {
    {-1, 0, 0 },
    { 0,-1, 0 },
    { 0, 0,-1 }
  };
  
  if (is_time_reversal) {
    rot_reciprocal = mat_alloc_MatINT(rotations->size * 2);
  } else {
    rot_reciprocal = mat_alloc_MatINT(rotations->size);
  }

  for (i = 0; i < rotations->size; i++) {
    mat_transpose_matrix_i3(rot_reciprocal->mat[i], rotations->mat[i]);
    
    if (is_time_reversal) {
      mat_multiply_matrix_i3(rot_reciprocal->mat[rotations->size+i],
			     inversion,
			     rot_reciprocal->mat[i]);
    }
  }


  for (i = 0; i < rot_reciprocal->size; i++) {
    for (j = 0; j < num_pt; j++) {
      if (mat_check_identity_matrix_i3(point_symmetry.rot[j],
				       rot_reciprocal->mat[i])) {
	goto escape;
      }
    }
    
    mat_copy_matrix_i3(point_symmetry.rot[num_pt],
		       rot_reciprocal->mat[i]);
    num_pt++;
  escape:
    ;
  }

  point_symmetry.size = num_pt;

  mat_free_MatINT(rot_reciprocal);

  return point_symmetry;
}

示例#3

文件： kpoint.c 项目： vanceeasleaf/phonopy

/* Return NULL if failed */
static MatINT *get_point_group_reciprocal(const MatINT * rotations,
					  const int is_time_reversal)
{
  int i, j, num_rot;
  MatINT *rot_reciprocal, *rot_return;
  int *unique_rot;
  SPGCONST int inversion[3][3] = {
    {-1, 0, 0 },
    { 0,-1, 0 },
    { 0, 0,-1 }
  };

  rot_reciprocal = NULL;
  rot_return = NULL;
  unique_rot = NULL;
  
  if (is_time_reversal) {
    if ((rot_reciprocal = mat_alloc_MatINT(rotations->size * 2)) == NULL) {
      return NULL;
    }
  } else {
    if ((rot_reciprocal = mat_alloc_MatINT(rotations->size)) == NULL) {
      return NULL;
    }
  }

  if ((unique_rot = (int*)malloc(sizeof(int) * rot_reciprocal->size)) == NULL) {
    warning_print("spglib: Memory of unique_rot could not be allocated.");
    mat_free_MatINT(rot_reciprocal);
    return NULL;
  }

  for (i = 0; i < rot_reciprocal->size; i++) {
    unique_rot[i] = -1;
  }

  for (i = 0; i < rotations->size; i++) {
    mat_transpose_matrix_i3(rot_reciprocal->mat[i], rotations->mat[i]);
    
    if (is_time_reversal) {
      mat_multiply_matrix_i3(rot_reciprocal->mat[rotations->size+i],
			     inversion,
			     rot_reciprocal->mat[i]);
    }
  }

  num_rot = 0;
  for (i = 0; i < rot_reciprocal->size; i++) {
    for (j = 0; j < num_rot; j++) {
      if (mat_check_identity_matrix_i3(rot_reciprocal->mat[unique_rot[j]],
				       rot_reciprocal->mat[i])) {
	goto escape;
      }
    }
    unique_rot[num_rot] = i;
    num_rot++;
  escape:
    ;
  }

  if ((rot_return = mat_alloc_MatINT(num_rot)) != NULL) {
    for (i = 0; i < num_rot; i++) {
      mat_copy_matrix_i3(rot_return->mat[i], rot_reciprocal->mat[unique_rot[i]]);
    }
  }

  free(unique_rot);
  unique_rot = NULL;
  mat_free_MatINT(rot_reciprocal);
  rot_reciprocal = NULL;

  return rot_return;
}