rotate_mos

Rotates molecular orbitals i and j by combining them as $1/sqrt{2} ( phi_i + phi_j )$ and $1/sqrt{2} ( phi_i - phi_j )$.

Needs:

  • ao_num

  • mo_coef

  • mo_num

Calls:

  • save_mos()

Touches:

  • mo_coef