Renaming and reordering of atoms with FMO in certain parts of the output

version: GAMESS VERSION = 30 SEP 2020 (R2)
operating system: Windows 10, on WSL 2 (Ubuntu 20.04)
compiler GNU: 5.4
math library: Intel MKL
communication library: MPICH

Testing differences between FMO-DFTB and DFTB for a small system (alcohol + water, as in tools/fmo/tutorials/basic.inp). Differences in final results are small, as expected. However, some weird renaming and reordering of atoms is taking place when using FMO-DFTB. In principle, the order and atom symbols should remain the same. For example, in the population per AO:

DFTB: order and atom names are conserved, as expected.

           ----- POPULATIONS IN EACH AO -----
                         MULLIKEN      LOWDIN
          1  C  1  S      1.28798     1.13109
          2  C  1  X      0.98261     1.00558
          3  C  1  Y      0.99999     1.01822
          4  C  1  Z      1.00777     1.02410
          5  H  2  S      0.93480     0.96252
          6  H  3  S      0.90951     0.94353
          7  H  4  S      0.90950     0.94351
          8  C  5  S      1.18791     1.08424
          9  C  5  X      0.84625     0.88146
         10  C  5  Y      0.86691     0.89718
         11  C  5  Z      0.91378     0.94067
         12  H  6  S      0.98080     1.00392
         13  H  7  S      0.98088     1.00399
         14  O  8  S      1.76912     1.67430
         15  O  8  X      1.27869     1.27420
         16  O  8  Y      1.69368     1.68920
         17  O  8  Z      1.86272     1.86255
         18  H  9  S      0.62324     0.70110
         19  O 10  S      1.78186     1.66074
         20  O 10  X      1.72079     1.70556
         21  O 10  Y      1.76214     1.75732
         22  O 10  Z      1.42278     1.41626
         23  H 11  S      0.63816     0.70939
         24  H 12  S      0.63813     0.70937

FMO-DFTB: reordering and renaming of atoms occurred

           ----- POPULATIONS IN EACH AO -----
                         MULLIKEN      LOWDIN
          1  C  1  S      1.78186     1.66074
          2  C  1  X      1.72079     1.70556
          3  C  1  Y      1.76214     1.75732
          4  C  1  Z      1.42278     1.41626
          5  H  2  S      0.63816     0.70939
          6  H  3  S      0.63813     0.70937
          7  BE 4  S      1.18791     1.08424
          8  BE 4  X      0.84625     0.88146
          9  BE 4  Y      0.86691     0.89718
         10  BE 4  Z      0.91378     0.94067
         11  H  5  S      0.98080     1.00392
         12  H  6  S      0.98088     1.00399
         13  C  7  S      1.76912     1.67430
         14  C  7  X      1.27869     1.27420
         15  C  7  Y      1.69368     1.68920
         16  C  7  Z      1.86272     1.86255
         17  H  8  S      0.62324     0.70110
         18  BE 9  S      1.28798     1.13109
         19  BE 9  X      0.98261     1.00558
         20  BE 9  Y      0.99999     1.01822
         21  BE 9  Z      1.00777     1.02410
         22  H 10  S      0.93480     0.96252
         23  H 11  S      0.90951     0.94353
         24  H 12  S      0.90950     0.94351

Inputs in txt format

dftb-test.txt fmodftb-test.txt

A similar problem occurred on a test with FMO on a simple RHF calculation. I just switched methods, and this time, instead of a renaming to BE, I got B.

gms-bbg / gamess-issues

Renaming and reordering of atoms with FMO in certain parts of the output #44