Fix: fix cusolver error under multi-k situation

source/module_hsolver/diago_cusolver.cpp

@@ -179,12 +179,18 @@ namespace hsolver
             distributePsi(this->ParaV->desc_wfc, psi.get_pointer(), psi_g.data());
         }
         else
-        {
-            this->dc.Dngvd(h_mat.row, h_mat.col, h_mat.p, s_mat.p, eigen.data(), psi.get_pointer());
+        {   
+            // Be careful that h_mat.row * h_mat.col != psi.get_nbands() * psi.get_nbasis() under multi-k situation
+            std::vector<T> eigenvectors(h_mat.row * h_mat.col);
+            this->dc.Dngvd(h_mat.row, h_mat.col, h_mat.p, s_mat.p, eigen.data(), eigenvectors.data());
+            const int size = psi.get_nbands() * psi.get_nbasis();
+            BlasConnector::copy(size, eigenvectors.data(), 1, psi.get_pointer(), 1);
         }
 #else
-        // Call the dense diagonalization routine
-        this->dc.Dngvd(h_mat.row, h_mat.col, h_mat.p, s_mat.p, eigen.data(), psi.get_pointer());
+            std::vector<T> eigenvectors(h_mat.row * h_mat.col);
+            this->dc.Dngvd(h_mat.row, h_mat.col, h_mat.p, s_mat.p, eigen.data(), eigenvectors.data());
+            const int size = psi.get_nbands() * psi.get_nbasis();
+            BlasConnector::copy(size, eigenvectors.data(), 1, psi.get_pointer(), 1);
 #endif
         // Stop the timer for the cusolver operation
         ModuleBase::timer::tick("DiagoCusolver", "cusolver");

tests/integrate/935_NO_Si2_tzdp_ns2_k_GPU/INPUT

@@ -0,0 +1,28 @@
+INPUT_PARAMETERS 
+#Parameters (1.General)
+suffix           autotest
+calculation      scf
+
+#nbands			 8
+symmetry         1
+
+#Parameters (2.Iteration)
+ecutwfc          50
+scf_thr          1e-7
+scf_nmax         100
+cal_force        1
+cal_stress       1
+#Parameters (3.Basis)
+basis_type       lcao
+
+#Parameters (4.Smearing)
+smearing_method  gauss
+smearing_sigma   0.002
+
+#Parameters (5.Mixing)
+mixing_type      broyden
+mixing_beta      0.3
+gamma_only       0
+ks_solver        cusolver
+device           cpu
+nspin            2

tests/integrate/935_NO_Si2_tzdp_ns2_k_GPU/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0

tests/integrate/935_NO_Si2_tzdp_ns2_k_GPU/STRU

@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Si 14.000 ../../PP_ORB/Si_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+../../PP_ORB/Si_gga_8au_100Ry_3s3p2d.orb
+
+LATTICE_CONSTANT
+10.2
+
+LATTICE_VECTORS
+0.5 0.5 0.0 		#Lattice vector 1
+0.5 0.0 0.5 		#Lattice vector 2
+0.0 0.5 0.5 		#Lattice vector 3
+
+ATOMIC_POSITIONS
+Cartesian 		#Cartesian(Unit is LATTICE_CONSTANT)
+Si 			#Name of element	
+0.0			#Magnetic for this element.
+2			#Number of atoms
+0.00 0.00 0.00 0 0 0	#x,y,z, move_x, move_y, move_z
+0.25 0.25 0.25 1 1 1

tests/integrate/935_NO_Si2_tzdp_ns2_k_GPU/result.ref

@@ -0,0 +1,8 @@
+etotref -197.1470535849854855
+etotperatomref -98.5735267925
+totalforceref 0.000000
+totalstressref 1377.912414
+pointgroupref T_d
+spacegroupref O_h
+nksibzref 1
+totaltimeref 5.39

tests/integrate/CASES_GPU.txt

@@ -16,4 +16,5 @@
 934_NO_Si2_tzdp_GPU
 934_NO_Si2_tzdp_neq_GPU
 934_NO_Si2_tzdp_neq_ns2_GPU
-934_NO_Si2_tzdp_ns2_GPU
+934_NO_Si2_tzdp_ns2_GPU
+935_NO_Si2_tzdp_ns2_k_GPU