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Fix(gint): remove extra conjugation in noncollinear Hamiltonian assembly #8183

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Fix(gint): remove extra conjugation in noncollinear Hamiltonian assembly #8183

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f290f28
Fix(gint): remove extra conjugation in noncollinear Hamiltonian assembly
zjdai Oct 20, 2026
c085dde
Test(lcao): add compact O2 nspin4 Hamiltonian regressions
zjdai Oct 21, 2026
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10 changes: 5 additions & 5 deletions source/source_hamilt/module_gint/gint_common.cpp
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@mohanchen mohanchen Oct 21, 2026

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Thanks for your fix! However, we should have a test! Either unittest or integrate test is OK.

Original file line number Diff line number Diff line change
Expand Up @@ -210,18 +210,18 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hr_gint_
+ std::complex<double>(clx_i[is], clx_j[is]) * mat_nspin2->get_value(irow, icol);
}
}
//fill the lower triangle matrix at -R by conjugate transpose of upper at R
// This ensures H(-R) = H(R)^dagger, required for Hermiticity of H(k).
// For real matrices (is=0,3), conj has no effect.
// For complex matrices (is=1,2), conj is essential.
// Transpose only the spatial indices within this fixed spin block.
// The real Pauli-channel matrices obey V_mu(-R) = V_mu(R)^T.
// Full spinor Hermiticity also exchanges the spin indices; the
// conjugate coefficients are already in the opposite spin block.
if (iat1 < iat2)
{
auto lower_mat = lower_ap->find_matrix(-R_index);
for (int irow = 0; irow < upper_mat->get_row_size(); ++irow)
{
for (int icol = 0; icol < upper_mat->get_col_size(); ++icol)
{
lower_mat->get_value(icol, irow) = std::conj(upper_mat->get_value(irow, icol));
lower_mat->get_value(icol, irow) = upper_mat->get_value(irow, icol);
}
}
}
Expand Down
2 changes: 2 additions & 0 deletions tests/03_NAO_multik/CASES_CPU.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -69,3 +69,5 @@ get_pchg_k
get_s
scf_deltaspin2
scf_deltaspin4
scf_nspin4_nsoc_hr
scf_nspin4_soc_hr
Binary file added tests/03_NAO_multik/pr8183_o2_hr_tests.zip
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Binary file not shown.
22 changes: 22 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_nsoc_hr/INPUT
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@@ -0,0 +1,22 @@
INPUT_PARAMETERS
suffix autotest
calculation scf
symmetry 0
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
gamma_only 0
ecutwfc 20
scf_thr 1e-6
scf_nmax 50
noncolin 1
nspin 4
lspinorb 0
basis_type lcao
ks_solver scalapack_gvx
dft_functional pbe
smearing_method gauss
smearing_sigma 0.02
mixing_type pulay
mixing_beta 0.4
mixing_gg0 3.0
out_hsr 1 12
4 changes: 4 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_nsoc_hr/KPT
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K_POINTS
0
Gamma
1 1 1 0 0 0
8 changes: 8 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_nsoc_hr/README
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@@ -0,0 +1,8 @@
Self-consistent nspin=4 O2 H(R)/S(R) regression, without SOC.
Two O atoms separated by 2.3 bohr along z in a 20-bohr cubic cell.
Existing fully relativistic O PP and minimal 6-bohr 1s1p orbitals; PBE, 20 Ry, Gamma 1x1x1.
Both initial moments are (1/sqrt(2),1/sqrt(2),0) muB; no DeltaSpin constraint.
Full SCF reaches 1e-6 within 50 steps and retains a finite y magnetization.
Complete raw complex references cover the nspin=4 interatomic H(R) export fix.
The pre-fix build converges but fails the H comparison against the fixed-build reference.
Only R=0 is present. This tests the export convention, not material convergence or intercell Bloch phases.
22 changes: 22 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_nsoc_hr/STRU
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ATOMIC_SPECIES
O 15.999 O_ONCV_PBE_FR-1.0.upf

NUMERICAL_ORBITAL
O_gga_6au_60Ry_1s1p.orb

LATTICE_CONSTANT
20.0

LATTICE_VECTORS
1 0 0
0 1 0
0 0 1

ATOMIC_POSITIONS
Direct

O
0.0
2
0.5 0.5 0.4425 0 0 0 mag 0.7071067811865475 0.7071067811865475 0
0.5 0.5 0.5575 0 0 0 mag 0.7071067811865475 0.7071067811865475 0
75 changes: 75 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_nsoc_hr/hrs1_nao.csr.ref
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--- Ionic Step 1 ---
# print H matrix in real space H(R)
1 # number of spin directions
1 # spin index, E_Fermi = -6.59889 eV
16 # number of localized basis
1 # number of Bravais lattice vector R

user_defined_lattice
10.5835
1 0 0
0 1 0
0 0 1
O
2
Direct
0.5 0.5 0.4424999999992
0.5 0.5 0.5575000000008

#----------------------------------------------------------------------#
# CSR Format #
# The outer loop corresponds to the number of Bravais lattice vectors. #
# The first line contains the index of the Bravais lattice vector #
# (Rx, Ry, Rz), followed by the number of non-zero elements. #
# The subsequent lines consist of three blocks of data, which are #
# values, column indices, row pointers. #
#----------------------------------------------------------------------#

0 0 0 176
# CSR values
(-2.007633384794e+00,0.000000000000e+00) (-4.362949235670e-02,4.362947017816e-02) (-4.159497162204e-01,0.000000000000e+00) (1.259652625142e-03,-1.259682213725e-03) (-1.103721312843e-09,0.000000000000e+00) (-1.109394672457e-09,-1.109362693949e-09)
(-1.005948197227e+00,0.000000000000e+00) (-8.822139488821e-03,8.822117336488e-03) (1.094900063890e+00,0.000000000000e+00) (9.771130281636e-03,-9.771100798884e-03) (-1.103717922653e-09,0.000000000000e+00) (-1.109395077935e-09,-1.109362059317e-09)
(-4.362949235670e-02,-4.362947017816e-02) (-2.007633404793e+00,0.000000000000e+00) (1.259652625142e-03,1.259682213725e-03) (-4.159497439845e-01,0.000000000000e+00) (-1.109394672457e-09,1.109362693949e-09) (1.103714868562e-09,0.000000000000e+00)
(-8.822139488821e-03,-8.822117336488e-03) (-1.005948217119e+00,0.000000000000e+00) (9.771130281636e-03,9.771100798884e-03) (1.094900091226e+00,0.000000000000e+00) (-1.109395077935e-09,1.109362059317e-09) (1.103717050219e-09,0.000000000000e+00)
(-4.159497162204e-01,0.000000000000e+00) (1.259652625142e-03,-1.259682213725e-03) (-1.157369969289e+00,0.000000000000e+00) (-1.805578229644e-02,1.805574267800e-02) (-1.417147887359e-09,0.000000000000e+00) (-1.428456578452e-09,-1.428414588965e-09)
(-1.094900063871e+00,0.000000000000e+00) (-9.771130286489e-03,9.771100793936e-03) (8.106170895977e-01,0.000000000000e+00) (1.679599918853e-03,-1.679560416061e-03) (-1.417148743788e-09,0.000000000000e+00) (-1.428456283077e-09,-1.428414962515e-09)
(1.259652625142e-03,1.259682213725e-03) (-4.159497439845e-01,0.000000000000e+00) (-1.805578229644e-02,-1.805574267800e-02) (-1.157370007515e+00,0.000000000000e+00) (-1.428456578452e-09,1.428414588965e-09) (1.417147509629e-09,0.000000000000e+00)
(-9.771130286489e-03,-9.771100793936e-03) (-1.094900091246e+00,0.000000000000e+00) (1.679599918853e-03,1.679560416061e-03) (8.106171273558e-01,0.000000000000e+00) (-1.428456283077e-09,1.428414962515e-09) (1.417146927015e-09,0.000000000000e+00)
(-1.103721771670e-09,0.000000000000e+00) (-1.109394671601e-09,-1.109362694177e-09) (-1.417148053652e-09,0.000000000000e+00) (-1.428456579193e-09,-1.428414590375e-09) (-7.929900020956e-01,0.000000000000e+00) (-5.659068868439e-02,5.659067608671e-02)
(-5.563390342022e-10,0.000000000000e+00) (-1.103717975597e-09,0.000000000000e+00) (-1.109395052813e-09,-1.109362081886e-09) (1.417148528001e-09,0.000000000000e+00) (1.428456236039e-09,1.428415005041e-09) (-4.152966155347e-01,0.000000000000e+00)
(-5.960410685548e-03,5.960398075592e-03) (-5.563390026505e-10,0.000000000000e+00) (-1.109394671601e-09,1.109362694177e-09) (1.103714409736e-09,0.000000000000e+00) (-1.428456579193e-09,1.428414590375e-09) (1.417147343336e-09,0.000000000000e+00)
(-5.659068868439e-02,-5.659067608671e-02) (-7.929900036338e-01,0.000000000000e+00) (5.563393474512e-10,0.000000000000e+00) (-1.109395052813e-09,1.109362081886e-09) (1.103717071435e-09,0.000000000000e+00) (1.428456236039e-09,-1.428415005041e-09)
(-1.417147426619e-09,0.000000000000e+00) (-5.960410685548e-03,-5.960398075592e-03) (-4.152966171227e-01,0.000000000000e+00) (5.563390573209e-10,0.000000000000e+00) (-5.563390325043e-10,0.000000000000e+00) (-7.929899958025e-01,0.000000000000e+00)
(-5.659068715897e-02,5.659067761213e-02) (-5.563390037131e-10,0.000000000000e+00) (-4.152966092416e-01,0.000000000000e+00) (-5.960409160130e-03,5.960399601017e-03) (5.563393491491e-10,0.000000000000e+00) (-5.659068715897e-02,-5.659067761213e-02)
(-7.929900099269e-01,0.000000000000e+00) (5.563390562583e-10,0.000000000000e+00) (-5.960409160130e-03,-5.960399601017e-03) (-4.152966234158e-01,0.000000000000e+00) (-1.005948197227e+00,0.000000000000e+00) (-8.822139488821e-03,8.822117336488e-03)
(-1.094900063871e+00,0.000000000000e+00) (-9.771130286489e-03,9.771100793936e-03) (-1.103717975597e-09,0.000000000000e+00) (-1.109395052813e-09,-1.109362081886e-09) (-2.007633384900e+00,0.000000000000e+00) (-4.362949233026e-02,4.362947020412e-02)
(4.159497166290e-01,0.000000000000e+00) (-1.259652726087e-03,1.259682112809e-03) (-1.103719043688e-09,0.000000000000e+00) (-1.109394720880e-09,-1.109362663299e-09) (-8.822139488821e-03,-8.822117336488e-03) (-1.005948217119e+00,0.000000000000e+00)
(-9.771130286489e-03,-9.771100793936e-03) (-1.094900091246e+00,0.000000000000e+00) (-1.109395052813e-09,1.109362081886e-09) (1.103717071435e-09,0.000000000000e+00) (-4.362949233026e-02,-4.362947020412e-02) (-2.007633404686e+00,0.000000000000e+00)
(-1.259652726087e-03,-1.259682112809e-03) (4.159497435759e-01,0.000000000000e+00) (-1.109394720880e-09,1.109362663299e-09) (1.103715812279e-09,0.000000000000e+00) (1.094900063890e+00,0.000000000000e+00) (9.771130281636e-03,-9.771100798884e-03)
(8.106170895977e-01,0.000000000000e+00) (1.679599918853e-03,-1.679560416061e-03) (1.417148528001e-09,0.000000000000e+00) (1.428456236039e-09,1.428415005041e-09) (4.159497166290e-01,0.000000000000e+00) (-1.259652726087e-03,1.259682112809e-03)
(-1.157369969757e+00,0.000000000000e+00) (-1.805578218067e-02,1.805574279352e-02) (1.417147670354e-09,0.000000000000e+00) (1.428457107906e-09,1.428413982774e-09) (9.771130281636e-03,9.771100798884e-03) (1.094900091226e+00,0.000000000000e+00)
(1.679599918853e-03,1.679560416061e-03) (8.106171273558e-01,0.000000000000e+00) (1.428456236039e-09,-1.428415005041e-09) (-1.417147426619e-09,0.000000000000e+00) (-1.259652726087e-03,-1.259682112809e-03) (4.159497435759e-01,0.000000000000e+00)
(-1.805578218067e-02,-1.805574279352e-02) (-1.157370007047e+00,0.000000000000e+00) (1.428457107906e-09,-1.428413982774e-09) (-1.417147726848e-09,0.000000000000e+00) (-1.103717922653e-09,0.000000000000e+00) (-1.109395077935e-09,-1.109362059317e-09)
(-1.417148743788e-09,0.000000000000e+00) (-1.428456283077e-09,-1.428414962515e-09) (-4.152966155347e-01,0.000000000000e+00) (-5.960410685548e-03,5.960398075592e-03) (-5.563390037131e-10,0.000000000000e+00) (-1.103718927573e-09,0.000000000000e+00)
(-1.109394720796e-09,-1.109362654618e-09) (1.417147693483e-09,0.000000000000e+00) (1.428457108364e-09,1.428413982235e-09) (-7.929900020457e-01,0.000000000000e+00) (-5.659068869637e-02,5.659067607414e-02) (-5.563389220589e-10,0.000000000000e+00)
(-1.109395077935e-09,1.109362059317e-09) (1.103717050219e-09,0.000000000000e+00) (-1.428456283077e-09,1.428414962515e-09) (1.417146927015e-09,0.000000000000e+00) (-5.960410685548e-03,-5.960398075592e-03) (-4.152966171227e-01,0.000000000000e+00)
(5.563390562583e-10,0.000000000000e+00) (-1.109394720796e-09,1.109362654618e-09) (1.103715928394e-09,0.000000000000e+00) (1.428457108364e-09,-1.428413982235e-09) (-1.417147703719e-09,0.000000000000e+00) (-5.659068869637e-02,-5.659067607414e-02)
(-7.929900036834e-01,0.000000000000e+00) (5.563391892780e-10,0.000000000000e+00) (-5.563390026505e-10,0.000000000000e+00) (-4.152966092416e-01,0.000000000000e+00) (-5.960409160130e-03,5.960399601017e-03) (-5.563389220892e-10,0.000000000000e+00)
(-7.929899957526e-01,0.000000000000e+00) (-5.659068717096e-02,5.659067759957e-02) (5.563390573209e-10,0.000000000000e+00) (-5.960409160130e-03,-5.960399601017e-03) (-4.152966234158e-01,0.000000000000e+00) (5.563391892477e-10,0.000000000000e+00)
(-5.659068717096e-02,-5.659067759957e-02) (-7.929900099765e-01,0.000000000000e+00)
# CSR column indices
0 1 2 3 4 5 8 9 10 11 12 13 0 1 2 3
4 5 8 9 10 11 12 13 0 1 2 3 4 5 8 9
10 11 12 13 0 1 2 3 4 5 8 9 10 11 12 13
0 1 2 3 4 5 6 8 9 10 11 12 13 14 0 1
2 3 4 5 7 8 9 10 11 12 13 15 4 6 7 12
14 15 5 6 7 13 14 15 0 1 2 3 4 5 8 9
10 11 12 13 0 1 2 3 4 5 8 9 10 11 12 13
0 1 2 3 4 5 8 9 10 11 12 13 0 1 2 3
4 5 8 9 10 11 12 13 0 1 2 3 4 5 6 8
9 10 11 12 13 14 0 1 2 3 4 5 7 8 9 10
11 12 13 15 4 6 7 12 14 15 5 6 7 13 14 15
# CSR row pointers
0 12 24 36 48 62 76 82 88 100 112 124 136 150 164 170
176

5 changes: 5 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_nsoc_hr/result.ref
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etotref -861.0910298473461
etotperatomref -430.5455149237
CompareHR_pass 0
CompareSR_pass 0
totaltimeref 2.77
44 changes: 44 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_nsoc_hr/sr_nao.csr.ref
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--- Ionic Step 1 ---
# print S matrix in real space S(R)
1 # number of spin directions
1 # spin index
16 # number of localized basis
1 # number of Bravais lattice vector R

user_defined_lattice
10.5835
1 0 0
0 1 0
0 0 1
O
2
Direct
0.5 0.5 0.4424999999992
0.5 0.5 0.5575000000008

#----------------------------------------------------------------------#
# CSR Format #
# The outer loop corresponds to the number of Bravais lattice vectors. #
# The first line contains the index of the Bravais lattice vector #
# (Rx, Ry, Rz), followed by the number of non-zero elements. #
# The subsequent lines consist of three blocks of data, which are #
# values, column indices, row pointers. #
#----------------------------------------------------------------------#

0 0 0 40
# CSR values
(1.000000000000e+00,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00)
(1.000000000000e+00,0.000000000000e+00) (3.769119232454e-01,0.000000000000e+00) (-2.556149750289e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (3.769119232454e-01,0.000000000000e+00) (-2.556149750289e-01,0.000000000000e+00)
(1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00)
(1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00) (3.769119232454e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (3.122772551440e-01,0.000000000000e+00)
(3.769119232454e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00) (-2.556149750289e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (-3.769119232454e-01,0.000000000000e+00)
(-2.556149750289e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00)
(2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00) (2.212660810968e-01,0.000000000000e+00) (1.000000000000e+00,0.000000000000e+00)
# CSR column indices
0 8 10 1 9 11 2 8 10 3 9 11 4 12 5 13
6 14 7 15 0 2 8 1 3 9 0 2 10 1 3 11
4 12 5 13 6 14 7 15
# CSR row pointers
0 3 6 9 12 14 16 18 20 23 26 29 32 34 36 38
40

22 changes: 22 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_soc_hr/INPUT
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INPUT_PARAMETERS
suffix autotest
calculation scf
symmetry 0
pseudo_dir ../../PP_ORB
orbital_dir ../../PP_ORB
gamma_only 0
ecutwfc 20
scf_thr 1e-6
scf_nmax 50
noncolin 1
nspin 4
lspinorb 1
basis_type lcao
ks_solver scalapack_gvx
dft_functional pbe
smearing_method gauss
smearing_sigma 0.02
mixing_type pulay
mixing_beta 0.4
mixing_gg0 3.0
out_hsr 1 12
4 changes: 4 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_soc_hr/KPT
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K_POINTS
0
Gamma
1 1 1 0 0 0
8 changes: 8 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_soc_hr/README
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@@ -0,0 +1,8 @@
Self-consistent nspin=4 O2 H(R)/S(R) regression, with SOC.
Two O atoms separated by 2.3 bohr along z in a 20-bohr cubic cell.
Existing fully relativistic O PP and minimal 6-bohr 1s1p orbitals; PBE, 20 Ry, Gamma 1x1x1.
Both initial moments are (1/sqrt(2),1/sqrt(2),0) muB; no DeltaSpin constraint.
Full SCF reaches 1e-6 within 50 steps and retains a finite y magnetization.
Complete raw complex references cover the nspin=4 interatomic H(R) export fix.
The pre-fix build converges but fails the H comparison against the fixed-build reference.
Only R=0 is present. This tests the export convention, not material convergence or intercell Bloch phases.
22 changes: 22 additions & 0 deletions tests/03_NAO_multik/scf_nspin4_soc_hr/STRU
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ATOMIC_SPECIES
O 15.999 O_ONCV_PBE_FR-1.0.upf

NUMERICAL_ORBITAL
O_gga_6au_60Ry_1s1p.orb

LATTICE_CONSTANT
20.0

LATTICE_VECTORS
1 0 0
0 1 0
0 0 1

ATOMIC_POSITIONS
Direct

O
0.0
2
0.5 0.5 0.4425 0 0 0 mag 0.7071067811865475 0.7071067811865475 0
0.5 0.5 0.5575 0 0 0 mag 0.7071067811865475 0.7071067811865475 0
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