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Fix: Fix UPF100 negative lmax handling #7221

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Merged
mohanchen merged 7 commits into from
Apr 9, 2026
Merged

Fix: Fix UPF100 negative lmax handling #7221

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bc7fc25
fix(upf100): normalize negative lmax when nbeta is zero
sunliang98 Apr 8, 2026
2986ad9
Test: Add a test for UPF100 PP with LCAO 02_NAO_Gamma/scf_upf100
sunliang98 Apr 8, 2026
6e06e53
Test: Update CASES_CPU.txt
sunliang98 Apr 8, 2026
e11eaf8
Format: Update the format of read_pp_upf100.cpp
sunliang98 Apr 8, 2026
eb2c5d7
Update tests/02_NAO_Gamma/scf_upf100/INPUT
sunliang98 Apr 8, 2026
f3f99ff
Update source/source_cell/read_pp_upf100.cpp
sunliang98 Apr 8, 2026
eb1b22b
Test: Update the result.ref of scf_upf100 after turning on gamma_only
sunliang98 Apr 8, 2026
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17 changes: 15 additions & 2 deletions source/source_cell/read_pp_upf100.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -8,6 +8,8 @@ int Pseudopot_upf::read_pseudo_upf(std::ifstream& ifs, Atom_pseudo& pp)
pp.has_so = false;
this->q_with_l = false;
this->mesh_changed = false;
this->nqf = 0;
this->nd = 0;

// addinfo_loop
ifs.rdstate();
Expand Down Expand Up @@ -217,6 +219,12 @@ void Pseudopot_upf::read_pseudo_header(std::ifstream& ifs, Atom_pseudo& pp)
pp.lmax = 0;
this->lloc = 0;
}
else if (pp.nbeta == 0 && pp.lmax < 0)
{
// Some legacy UPF100 files use lmax = -1 when no projectors exist.
// Normalize to 0 to avoid negative-size propagation in downstream code.
pp.lmax = 0;
}
return;
}

Expand Down Expand Up @@ -330,8 +338,13 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream& ifs, Atom_pseudo& pp)
ifs >> nb >> mb >> swap;
nb--;
mb--;
assert(nb >= 0); // mohan add 2011-03-10
assert(mb >= 0);
if (nb < 0 || mb < 0 || nb >= pp.nbeta || mb >= pp.nbeta)
{
ModuleBase::WARNING_QUIT(
"Pseudopot_upf::read_pseudo_nl",
"PP_DIJ index out of range: nb=" + std::to_string(nb) + ", mb=" + std::to_string(mb)
+ ", nbeta=" + std::to_string(pp.nbeta));
}
pp.dion(mb, nb) = swap; // nl_5
pp.dion(nb, mb) = swap;
}
Expand Down
1 change: 1 addition & 0 deletions tests/02_NAO_Gamma/CASES_CPU.txt
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Expand Up @@ -33,4 +33,5 @@ scf_out_wf
#scf_out_wf_spin2
scf_solvation
scf_u_spin2
scf_upf100
test.sum
13 changes: 13 additions & 0 deletions tests/02_NAO_Gamma/scf_upf100/INPUT
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@@ -0,0 +1,13 @@
INPUT_PARAMETERS
calculation scf
suffix autotest
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
basis_type lcao
gamma_only 1

ecutwfc 8

scf_thr 1e-7

device cpu
4 changes: 4 additions & 0 deletions tests/02_NAO_Gamma/scf_upf100/KPT
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@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
1 1 1 0 0 0
1 change: 1 addition & 0 deletions tests/02_NAO_Gamma/scf_upf100/README
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@@ -0,0 +1 @@
Test upf100 pseudopotential for C6H6
38 changes: 38 additions & 0 deletions tests/02_NAO_Gamma/scf_upf100/STRU
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@@ -0,0 +1,38 @@
ATOMIC_SPECIES
H 1.008 H.pz-vbc.UPF
C 12.011 C.pz-vbc.UPF

NUMERICAL_ORBITAL
H_gga_8au_100Ry_2s1p.orb
C_gga_8au_100Ry_2s2p1d.orb

LATTICE_CONSTANT
1.889726

LATTICE_VECTORS
12.940005000 0.0000000000 0.0000000000
0.0000000000 12.940005000 0.0000000000
0.0000000000 0.0000000000 10.352004000

ATOMIC_POSITIONS
Direct

H
0.0000000000
6
0.3075730000 0.3863990000 0.3380990000 0 0 0 mag 0.0
0.4037870000 0.5530450000 0.3380990000 0 0 0 mag 0.0
0.4037870000 0.2197520000 0.3380990000 0 0 0 mag 0.0
0.5962130000 0.5530450000 0.3380990000 0 0 0 mag 0.0
0.5962130000 0.2197520000 0.3380990000 0 0 0 mag 0.0
0.6924260000 0.3863990000 0.3380990000 0 0 0 mag 0.0

C
0.0000000000
6
0.3925810000 0.3863990000 0.3380990000 0 0 0 mag 0.0
0.4462900000 0.4794260000 0.3380990000 0 0 0 mag 0.0
0.4462900000 0.2933710000 0.3380990000 0 0 0 mag 0.0
0.5537090000 0.4794260000 0.3380990000 0 0 0 mag 0.0
0.5537090000 0.2933710000 0.3380990000 0 0 0 mag 0.0
0.6074190000 0.3863990000 0.3380990000 0 0 0 mag 0.0
3 changes: 3 additions & 0 deletions tests/02_NAO_Gamma/scf_upf100/result.ref
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@@ -0,0 +1,3 @@
etotref -1026.849669039083
etotperatomref -85.5708057533
totaltimeref 2.05
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