Merge pull request #873 from pxlxingliang/develop

fix(hsolver): correct the dimension of input eigenvalue array in scalapack interface

Author: pxlxingliang

source/module_hsolver/diago_blas.cpp

@@ -26,15 +26,21 @@ void DiagoBlas::diag(hamilt::Hamilt *phm_in, psi::Psi<double> &psi, double *eige
     matd h_mat, s_mat;
     phm_in->matrix(h_mat, s_mat);
     assert(h_mat.col == s_mat.col && h_mat.row == s_mat.row && h_mat.desc == s_mat.desc);
-    this->pdsygvx_diag(h_mat.desc, h_mat.col, h_mat.row, h_mat.p, s_mat.p, eigenvalue_in, psi);
+    std::vector<double> eigen(GlobalV::NLOCAL, 0.0);
+    this->pdsygvx_diag(h_mat.desc, h_mat.col, h_mat.row, h_mat.p, s_mat.p, eigen.data(), psi);
+    const int inc = 1;
+    BlasConnector::copy(GlobalV::NBANDS, eigen.data(), inc, eigenvalue_in, inc);
 }
 
 void DiagoBlas::diag(hamilt::Hamilt *phm_in, psi::Psi<std::complex<double>> &psi, double *eigenvalue_in)
 {
     matcd h_mat, s_mat;
     phm_in->matrix(h_mat, s_mat);
     assert(h_mat.col == s_mat.col && h_mat.row == s_mat.row && h_mat.desc == s_mat.desc);
-    this->pzhegvx_diag(h_mat.desc, h_mat.col, h_mat.row, h_mat.p, s_mat.p, eigenvalue_in, psi);
+    std::vector<double> eigen(GlobalV::NLOCAL, 0.0);
+    this->pzhegvx_diag(h_mat.desc, h_mat.col, h_mat.row, h_mat.p, s_mat.p, eigen.data(), psi);
+    const int inc = 1;
+    BlasConnector::copy(GlobalV::NBANDS, eigen.data(), inc, eigenvalue_in, inc);
 }
 
 std::pair<int, std::vector<int>> DiagoBlas::pdsygvx_once(const int *const desc,

source/src_pdiag/pdiag_double.cpp

@@ -307,7 +307,11 @@ void Pdiag_Double::diago_double_begin(
 	}
 	else if(GlobalV::KS_SOLVER=="scalapack_gvx")
 	{
-		diag_scalapack_gvx.pdsygvx_diag(pv->desc, pv->ncol, pv->nrow, h_mat, s_mat, ekb, lowf.wfc_gamma[ik]);		// Peize Lin add 2021.11.02
+        double *eigen = new double[GlobalV::NLOCAL];
+        ModuleBase::GlobalFunc::ZEROS(eigen, GlobalV::NLOCAL);
+		diag_scalapack_gvx.pdsygvx_diag(pv->desc, pv->ncol, pv->nrow, h_mat, s_mat, eigen, lowf.wfc_gamma[ik]);		// Peize Lin add 2021.11.02
+        BlasConnector::copy(GlobalV::NBANDS, eigen, inc, ekb, inc);
+        delete[] eigen;
 	}
     //delete[] Stmp; //LiuXh 20171109
 #endif
@@ -482,8 +486,11 @@ void Pdiag_Double::diago_complex_begin(
     } // GenELPA method
 	else if(GlobalV::KS_SOLVER=="scalapack_gvx")
 	{
-		diag_scalapack_gvx.pzhegvx_diag(pv->desc, pv->ncol, pv->nrow, ch_mat, cs_mat, ekb, lowf.wfc_k[ik]);		// Peize Lin add 2021.11.02
-
+        double *eigen = new double[GlobalV::NLOCAL];
+        ModuleBase::GlobalFunc::ZEROS(eigen, GlobalV::NLOCAL);
+		diag_scalapack_gvx.pzhegvx_diag(pv->desc, pv->ncol, pv->nrow, ch_mat, cs_mat, eigen, lowf.wfc_k[ik]);		// Peize Lin add 2021.11.02       
+        BlasConnector::copy(GlobalV::NBANDS, eigen, inc, ekb, inc);
+        delete[] eigen;
         lowf.wfc_2d_to_grid(this->out_wfc_lcao, lowf.wfc_k[ik].c, lowf.wfc_k_grid[ik], ik);
 
     }