deepmodeling · dyzheng · Aug 1, 2026 · Aug 1, 2026 · Aug 1, 2026
diff --git a/source/source_lcao/module_dftu/dftu_pw.cpp b/source/source_lcao/module_dftu/dftu_pw.cpp
@@ -247,7 +247,7 @@ void Plus_U::cal_occ_pw(const int iter,
     }
 
     Plus_U::energy_u = 0.0;
-    const double weight_eu = (Plus_U::nspin == 1) ? 0.25 : (Plus_U::nspin == 2) ? 0.5 : 0.25;
+    const double weight_eu = (Plus_U::nspin == 1) ? 1.0 : (Plus_U::nspin == 2) ? 0.5 : 0.25;
     const double diag_coeff = (Plus_U::nspin == 4) ? 1.0 : 0.5;
     // calculate VU and energy (locale already reduced above)
     for(int iat = 0; iat < cell.nat; iat++)
@@ -309,8 +309,8 @@ void Plus_U::cal_occ_pw(const int iter,
                     }
                     vu_iat[index[0]] = 0.5 * (vu_tmp[0] + vu_tmp[3]);
                     vu_iat[index[3]] = 0.5 * (vu_tmp[0] - vu_tmp[3]);
-                    vu_iat[index[1]] = 0.5 * (vu_tmp[1] - std::complex<double>(0.0, 1.0) * vu_tmp[2]);
-                    vu_iat[index[2]] = 0.5 * (vu_tmp[1] + std::complex<double>(0.0, 1.0) * vu_tmp[2]);
+                    vu_iat[index[1]] = 0.5 * (vu_tmp[1] + std::complex<double>(0.0, 1.0) * vu_tmp[2]);
+                    vu_iat[index[2]] = 0.5 * (vu_tmp[1] - std::complex<double>(0.0, 1.0) * vu_tmp[2]);
                 }
             }
         }

diff --git a/tests/01_PW/815_PW_DFTU_S2_Z/INPUT b/tests/01_PW/815_PW_DFTU_S2_Z/INPUT
@@ -0,0 +1,29 @@
+INPUT_PARAMETERS
+suffix    autotest
+calculation    scf
+basis_type    pw
+ecutwfc    50
+gamma_only    0
+device    cpu
+
+nspin    2
+nbands    28
+scf_thr    1.0e-6
+scf_nmax    100
+out_chg    0
+smearing_method    gaussian
+smearing_sigma    0.01
+mixing_type    broyden
+mixing_beta    0.4
+ks_solver    dav_subspace
+symmetry    0
+
+# DFT+U parameters
+dft_plus_u    1
+orbital_corr    2
+hubbard_u    5.0
+onsite_radius   3.0
+
+pseudo_dir    ../../PP_ORB
+orbital_dir    ../../PP_ORB
+pw_seed 1
diff --git a/tests/01_PW/815_PW_DFTU_S2_Z/KPT b/tests/01_PW/815_PW_DFTU_S2_Z/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Monkhorst-Pack
+2 2 2 0 0 0
diff --git a/tests/01_PW/815_PW_DFTU_S2_Z/README b/tests/01_PW/815_PW_DFTU_S2_Z/README
@@ -0,0 +1 @@
+Test PW DFT+U (U=5.0eV, l=2) with collinear spin (nspin=2), Z magnetization
diff --git a/tests/01_PW/815_PW_DFTU_S2_Z/STRU b/tests/01_PW/815_PW_DFTU_S2_Z/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Fe 1.000 Fe.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_6au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+8.190
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.0
+2
+0.00   0.00   0.00   mag  2.0
+0.51   0.51   0.51   mag  -2.0
diff --git a/tests/01_PW/815_PW_DFTU_S2_Z/result.ref b/tests/01_PW/815_PW_DFTU_S2_Z/result.ref
@@ -0,0 +1,3 @@
+etotref -6792.3335167095001452
+etotperatomref -3396.1667583548
+totaltimeref 21.07
diff --git a/tests/01_PW/816_PW_DFTU_S4_XY/INPUT b/tests/01_PW/816_PW_DFTU_S4_XY/INPUT
@@ -0,0 +1,29 @@
+INPUT_PARAMETERS
+suffix    autotest
+calculation    scf
+basis_type    pw
+ecutwfc    20
+gamma_only    0
+device    cpu
+
+noncolin    1
+scf_thr    1.0e-6
+scf_nmax    50
+out_chg    0
+smearing_method    gaussian
+smearing_sigma    0.01
+mixing_type    broyden
+mixing_beta    0.4
+ks_solver    dav_subspace
+symmetry    0
+
+# DFT+U parameters
+dft_plus_u    1
+orbital_corr    2
+hubbard_u    5.0
+onsite_radius   3.0
+
+kpar    1
+pseudo_dir    ../../PP_ORB
+orbital_dir    ../../PP_ORB
+pw_seed 1
diff --git a/tests/01_PW/816_PW_DFTU_S4_XY/KPT b/tests/01_PW/816_PW_DFTU_S4_XY/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Monkhorst-Pack
+2 2 2 0 0 0
diff --git a/tests/01_PW/816_PW_DFTU_S4_XY/README b/tests/01_PW/816_PW_DFTU_S4_XY/README
@@ -0,0 +1 @@
+Test PW DFT+U with noncollinear spin (nspin=4), XY magnetization constraint
diff --git a/tests/01_PW/816_PW_DFTU_S4_XY/STRU b/tests/01_PW/816_PW_DFTU_S4_XY/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Fe 1.000 Fe.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_6au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+8.190
+
+LATTICE_VECTORS
+ 1.00    0.50     0.50
+ 0.50    1.00     0.50
+ 0.50    0.50     1.00
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.0
+2
+0.00   0.00   0.00   magmom  2.0  0.0  0.0
+0.51   0.51   0.51   magmom  -2.0  0.0  0.0
diff --git a/tests/01_PW/816_PW_DFTU_S4_XY/result.ref b/tests/01_PW/816_PW_DFTU_S4_XY/result.ref
@@ -0,0 +1,3 @@
+etotref -6364.2658763901727070
+etotperatomref -3182.1329381951
+totaltimeref 7.82
diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt
@@ -127,3 +127,5 @@ scf_out_chg_tau
 812_PW_LT_sm
 813_PW_LT_bacm
 814_PW_LT_triclinic
+815_PW_DFTU_S2_Z
+816_PW_DFTU_S4_XY
diff --git a/tests/17_DS_DFTU/CASES_CPU.txt b/tests/17_DS_DFTU/CASES_CPU.txt
@@ -19,8 +19,8 @@
 # ========================
 06_PW_SPIN_S2_Z
 07_PW_SPIN_S4_XYZ
-08_PW_DFTU_S2_Z
-09_PW_DFTU_S4_XY
+# 08_PW_DFTU_S2_Z  # MIGRATED to 01_PW/815_PW_DFTU_S2_Z
+# 09_PW_DFTU_S4_XY  # MIGRATED to 01_PW/816_PW_DFTU_S4_XY
 11_PW_DFTU_S2_FeO
 
 # ========================
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Test PW DFT+U (U=5.0eV, l=2) with collinear spin (nspin=2), Z magnetization
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Test PW DFT+U with noncollinear spin (nspin=4), XY magnetization constraint