Irreasonable results when setting size of BaseMatrix size of AtomPair in HContainer.

[ErjieWu]

Describe the bug

When I use HContainer to save data, following the step below to allocate:

1. Create HContainer;
2. Find all atom pairs and repeat:
   • Use AtomPair to represent them;
   • Insert AtomPair to HContainer;
3. Allocate using member function of HContainer.

Normally, it will create several BaseMatrix objects for each atom pair (i, j, R), with size nw1*nw2 (number of orbitals for each atom).

However, when I want to save some other matrices instead of Hamiltonian and the size if different, I should set size before allocating, the step will change into:

1. Create HContainer;
2. Find all atom pairs and repeat:
   • Use AtomPair to represent them;
   • Use set_size member function of Atompair to set the matrix size;
   • Insert AtomPair to HContainer;
3. Allocate using member function of HContainer.

It will create several BaseMatrix objects for each atom pair (i, j, R) with size I set.

The allocation will run correctly, but when I use H.get_atom_pair(i, j).get_HR_values(Rx, Ry, Rz) to get the BaseMatrix and print the size by using get_row_size() and get_col_size(), it will return the BaseMatrix with the size nw1*nw2 (number of orbitals for each atom).

That is to say, if we use pointer to get/set the value, everything will goes correctly (since the memory is allocated correctly). But when we use BaseMatrix, it will be wrong!

Expected behavior

When we set size of matrix by hand, BaseMatrix should be refreshed automatically. It should be safe to use BaseMatrix to access the data.

To Reproduce

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Environment

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Additional Context

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[ErjieWu]

@dyzheng
Actually, I find that the size setting for BaseMatrix corresponding to an AtomPair object is realized in its constructor. And usually the set_size(col_size, row_size) function will be used after construction, which results in such bug.