deepmodeling · Flying-dragon-boxing · Jan 10, 2026 · Jan 10, 2026 · Jan 11, 2026 · Jan 11, 2026
diff --git a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp b/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp
@@ -322,17 +322,18 @@ void OperatorEXXPW<T, Device>::act_op_kpar(const int nbands,
         // decide which pool does the iq belong to
         int iq_pool = kv->para_k.whichpool[iq];
         int iq_loc  = iq - kv->para_k.startk_pool[iq_pool];
+        int iq_loc_spin = iq_loc;
         if (ispin == 1)
         {
-            iq_loc += wfcpw->nks / nspin_fac;
+            iq_loc_spin += wfcpw->nks / nspin_fac;
         }
 
         for (int m_iband = 0; m_iband < psi.get_nbands(); m_iband++)
         {
             double wg_mqb = 0;
             if (iq_pool == GlobalV::MY_POOL)
             {
-                wg_mqb = (*wg)(iq_loc, m_iband);
+                wg_mqb = (*wg)(iq_loc_spin, m_iband);
             }
 #ifdef __MPI
             MPI_Bcast(&wg_mqb, 1, MPI_DOUBLE, kv->para_k.get_startpro_pool(iq_pool), MPI_COMM_WORLD);
@@ -342,7 +343,7 @@ void OperatorEXXPW<T, Device>::act_op_kpar(const int nbands,
 
             if (iq_pool == GlobalV::MY_POOL)
             {
-                const T* psi_mq = get_pw(m_iband, iq_loc + ispin * wfcpw->nks / nspin_fac);
+                const T* psi_mq = get_pw(m_iband, iq_loc_spin);
                 wfcpw->recip_to_real(ctx, psi_mq, psi_mq_real, iq_loc);
                 // send
             }

diff --git a/tests/01_PW/096_PW_PBE0_AFM/INPUT b/tests/01_PW/096_PW_PBE0_AFM/INPUT
@@ -0,0 +1,31 @@
+INPUT_PARAMETERS
+#Parameters (System)
+suffix                          autotest
+calculation                     scf
+nspin                           2
+pseudo_dir                      ../../PP_ORB
+orbital_dir                     ../../PP_ORB
+
+#Parameters (PW)
+ecutwfc                         50
+basis_type                      pw
+
+#Parameters (SCF)
+scf_thr                         1.0e-12
+scf_nmax                        100
+smearing_method                 gaussian
+smearing_sigma                  0.015
+mixing_type                     pulay
+mixing_ndim                     8
+mixing_beta                     0.3
+nbands                          20
+
+#Parameters (Hybrid Functional)
+dft_functional                  pbe0
+
+#Parameters (Other)
+symmetry                        -1
+init_wfc                        random
+device                          cpu
+exx_thr_type                    energy
+exx_ene_thr                     5e-2
diff --git a/tests/01_PW/096_PW_PBE0_AFM/KPT b/tests/01_PW/096_PW_PBE0_AFM/KPT
@@ -0,0 +1,7 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
+### If you are running an energy calculation, please make sure your final energy is
+### converged with respect to the k-point settings, unless you set a loose k-point
+### mesh on purpose.
diff --git a/tests/01_PW/096_PW_PBE0_AFM/README b/tests/01_PW/096_PW_PBE0_AFM/README
@@ -0,0 +1 @@
+Fe Anti-ferromagnetic with nspin=2 hybrid functional (PBE0), PW basis, init magnet: up + down
diff --git a/tests/01_PW/096_PW_PBE0_AFM/STRU b/tests/01_PW/096_PW_PBE0_AFM/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Fe 55.845 Fe_ONCV_PBE-1.0.upf
+
+
+LATTICE_CONSTANT
+1.889725989
+
+LATTICE_VECTORS
+    2.8328152400000000    0.0000000000000000    0.0000000000000000
+    0.0000000000000000    2.8328152400000000    0.0000000000000000
+    0.0000000000000000    0.0000000000000000    2.8328152400000000
+ATOMIC_POSITIONS
+Direct
+
+Fe
+1.0
+2
+0.0 0.0 0.0    mag 5
+0.5 0.5 0.5    mag -5
diff --git a/tests/01_PW/096_PW_PBE0_AFM/result.ref b/tests/01_PW/096_PW_PBE0_AFM/result.ref
@@ -0,0 +1,3 @@
+etotref -6445.819708427081
+etotperatomref -3222.9098542135
+totaltimeref 1.63
diff --git a/tests/01_PW/096_PW_PBE0_FM/INPUT b/tests/01_PW/096_PW_PBE0_FM/INPUT
@@ -0,0 +1,31 @@
+INPUT_PARAMETERS
+#Parameters (System)
+suffix                          autotest
+calculation                     scf
+nspin                           2
+pseudo_dir                      ../../PP_ORB
+orbital_dir                     ../../PP_ORB
+
+#Parameters (PW)
+ecutwfc                         30
+basis_type                      pw
+
+#Parameters (SCF)
+scf_thr                         1.0e-12
+scf_nmax                        100
+smearing_method                 gaussian
+smearing_sigma                  0.015
+mixing_type                     pulay
+mixing_ndim                     8
+mixing_beta                     0.2
+
+#Parameters (Hybrid Functional)
+dft_functional                  pbe0
+
+#Parameters (Other)
+symmetry                        -1
+init_wfc                        random
+pw_seed                         1
+device                          cpu
+exx_thr_type                    energy
+exx_ene_thr                     5e-2
diff --git a/tests/01_PW/096_PW_PBE0_FM/KPT b/tests/01_PW/096_PW_PBE0_FM/KPT
@@ -0,0 +1,7 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
+### If you are running an energy calculation, please make sure your final energy is
+### converged with respect to the k-point settings, unless you set a loose k-point
+### mesh on purpose.
diff --git a/tests/01_PW/096_PW_PBE0_FM/README b/tests/01_PW/096_PW_PBE0_FM/README
@@ -0,0 +1,3 @@
+Fe Ferromagnetic with nspin=2 hybrid functional (PBE0), PW basis, init magnet: up + up
+
+
diff --git a/tests/01_PW/096_PW_PBE0_FM/STRU b/tests/01_PW/096_PW_PBE0_FM/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Fe 55.845 Fe_ONCV_PBE-1.0.upf
+
+
+LATTICE_CONSTANT
+1.889725989
+
+LATTICE_VECTORS
+    2.8328152400000000    0.0000000000000000    0.0000000000000000
+    0.0000000000000000    2.8328152400000000    0.0000000000000000
+    0.0000000000000000    0.0000000000000000    2.8328152400000000
+ATOMIC_POSITIONS
+Direct
+
+Fe
+1.0
+2
+0.0 0.0 0.0    mag 5
+0.5 0.5 0.5    mag 5
diff --git a/tests/01_PW/096_PW_PBE0_FM/result.ref b/tests/01_PW/096_PW_PBE0_FM/result.ref
@@ -0,0 +1,3 @@
+etotref -6382.4607756634
+etotperatomref -3191.2303878317
+totaltimeref 0.93
diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt
@@ -94,6 +94,8 @@
 094_PW_NPT
 095_PW_NVT
 096_PW_PBE0
+096_PW_PBE0_AFM
+096_PW_PBE0_FM
 097_PW_LDOS
 098_PW_15_SO_avg
 099_PW_DJ_SO
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		Fe Anti-ferromagnetic with nspin=2 hybrid functional (PBE0), PW basis, init magnet: up + down
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1,3 @@
		Fe Ferromagnetic with nspin=2 hybrid functional (PBE0), PW basis, init magnet: up + up