Error of force calculation when atom number is 0 in ATOMIC_POSITIONS of STRU file #5672
Description
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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