Error of force calculation when atom number is 0 in ATOMIC_POSITIONS of STRU file

[saltball]

Describe the bug

(It happens when I try to use abacus for calculate many system with different elements)

See reproduce for details, there I offer a bug one and a reference one with comparable force results from running_scf.log

simliar problem when basis_type pw in INPUT,
so I guess it happens in module_hamilt_pw/hamilt_pwdft/forces.cpp or functions it used.

A error when readin INPUT or some changes when calculating force may be needed.

Expected behavior

ABACUS should calculate the force with same results even some atom is 0 in STRU, or raise error before calculation.

To Reproduce

bug one

INPUT file

INPUT_PARAMETERS
calculation scf
ntype 3
symmetry 0
scf_nmax 100
cal_force 1
cal_stress 1
basis_type lcao

STRU file

ATOMIC_SPECIES
C 12.011 C_ONCV_PBE-1.0.upf
H 1.008 H_ONCV_PBE-1.0.upf
O 15.999 O_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
C_gga_7au_100Ry_2s2p1d.orb
H_gga_6au_100Ry_2s1p.orb
O_gga_7au_100Ry_2s2p1d.orb

LATTICE_CONSTANT
1.8897261246257702

LATTICE_VECTORS
3.23994501 0.0 0.0 
0.0 3.34809276 0.0 
0.0 -0.0 3.34809276 

ATOMIC_POSITIONS
Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
C
0.0
0
H
0.0
4
1.054894602991 1.120511728342 1.120511728342 1 1 1
1.054894602991 2.227581031658 2.227581031658 1 1 1
2.674867107991 0.553534651658 2.794558108342 1 1 1
2.674867107991 2.794558108342 0.553534651658 1 1 1
O
0.0
2
0.028577740564 0.000000000000 0.000000000000 1 1 1
1.648550245564 1.674046380000 1.674046380000 1 1 1

running_scf.log

...
------------------------------------------------------------------------------------------
 TOTAL-FORCE (eV/Angstrom)                                                                
------------------------------------------------------------------------------------------
                        H1    -70514.6367256015         4.2666958914         3.0005995736 
                        H2    -70514.6366366973        -3.0022018009        -4.2682981187 
                        H3    -70521.7385541953         3.7651275043        -3.7643264020 
                        H4    -70521.7385541953        -2.4959211587         2.4967222761 
                        O1    352590.7767670227        -3.1671491537         3.1679502711 
                        O2    -70518.0262963333         0.6334487176        -0.6326476002 
------------------------------------------------------------------------------------------
...

reference one

INPUT file

INPUT_PARAMETERS
calculation scf
ntype 2
symmetry 0
scf_nmax 100
cal_force 1
cal_stress 1
basis_type lcao

STRU file

ATOMIC_SPECIES
H 1.008 H_ONCV_PBE-1.0.upf
O 15.999 O_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
H_gga_6au_100Ry_2s1p.orb
O_gga_7au_100Ry_2s2p1d.orb

LATTICE_CONSTANT
1.8897261246257702

LATTICE_VECTORS
3.23994501 0.0 0.0 
0.0 3.34809276 0.0 
0.0 -0.0 3.34809276 

ATOMIC_POSITIONS
Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
H
0.0
4
1.054894602991 1.120511728342 1.120511728342 1 1 1
1.054894602991 2.227581031658 2.227581031658 1 1 1
2.674867107991 0.553534651658 2.794558108342 1 1 1
2.674867107991 2.794558108342 0.553534651658 1 1 1
O
0.0
2
0.028577740564 0.000000000000 0.000000000000 1 1 1
1.648550245564 1.674046380000 1.674046380000 1 1 1

running_scf.log

...
------------------------------------------------------------------------------------------
 TOTAL-FORCE (eV/Angstrom)                                                                
------------------------------------------------------------------------------------------
                        H1        -0.2323950426        -0.1673506975        -0.1673506975 
                        H2        -0.2323950426         0.1673506975         0.1673506975 
                        H3        -0.2321606801         0.1674823173        -0.1674823173 
                        H4        -0.2321606801        -0.1674823173         0.1674823173 
                        O1         0.4750065264         0.0000000000         0.0000000000 
                        O2         0.4541049190         0.0000000000         0.0000000000 
------------------------------------------------------------------------------------------
...

Environment

abacus version: ABACUS version v3.8.3
[from conda-forge]
running_scf.log says Commit: 422ea34 (Tue Nov 19 12:27:17 2024 +0800)

Additional Context

No response

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[mohanchen]

Nice catch, thanks for pointing out the error!