PSI3 programs have certain conventions in place for names of most common variables, as shown in the Table 1.
Quantity | Variable(s) |
Number of atoms | na, natom, num_atoms |
Number of atoms * 3 | natom3, num_atoms3 |
Nuclear repulsion energy | enuc, repnuc |
SCF energy | escf |
Number of atomic orbitals | nbfao, num_ao |
Number of symmetry orbitals | nbfso, num_so |
Size of lower triangle | |
of AO's, SO's | nbatri, nbstri; ntri |
Input file pointer | infile |
Output file pointer | outfile |
Offset array | ioff |
Number of irreps | num_ir, nirreps |
Open-shell flag | iopen |
Number of orbitals per irrep | orbs_per_irrep, orbspi, mopi |
Number of closed-shells | |
per irrep | docc, clsd_per_irrep, clsdpi |
Number of open-shells | |
per irrep | socc, open_per_irrep, openpi |
Orbital symmetry array | orbsym |