Add genelpa warning if matrix is not positive definite (#6022)

* Remove my_math.hpp

* Add warning quit for failed decomposeRightMatrix in genelpa

* Remove blas.h in genelpa

Author: Cstandardlib

source/module_hsolver/genelpa/blas.h

@@ -12,6 +12,9 @@
 #include "module_base/scalapack_connector.h"
 #include "utils.h"
 
+#include "module_base/tool_quit.h"
+
+
 extern std::map<int, elpa_t> NEW_ELPA_HANDLE_POOL;
 
 int ELPA_Solver::eigenvector(std::complex<double>* A, double* EigenValue, std::complex<double>* EigenVector)
@@ -55,8 +58,12 @@ int ELPA_Solver::generalized_eigenvector(std::complex<double>* A, std::complex<d
     {
         timer(myid, "decomposeRightMatrix", "1", t);
     }
-    if(allinfo != 0)
-        return allinfo;
+    if(allinfo != 0){
+        // if allinfo is still not 0 anyway, report error and quit
+        if(myid == 0){
+            ModuleBase::WARNING_QUIT("ELPA_Solver::generalized_eigenvector", "decomposeRightMatrix failed to decompose right matrix!\n info = " + std::to_string(allinfo));
+        }
+    }
 
     // transform A to A~
     if((loglevel>0 && myid==0) || loglevel>1)
@@ -296,6 +303,14 @@ int ELPA_Solver::decomposeRightMatrix(std::complex<double>* B, double* EigenValu
             timer(myid, "qevq=qev*q^T", "2", t);
         }
     }
+    // if allinfo is still not 0 anyway, report error and quit
+    if(allinfo != 0)
+    {
+        if(myid == 0){
+            ModuleBase::WARNING_QUIT("decomposeRightMatrix",
+                "Failed to decompose right matrix!\n info = " + std::to_string(allinfo));
+        }
+    }
     return allinfo;
 }
 

source/module_hsolver/genelpa/elpa_new_complex.cpp

@@ -1,9 +1,11 @@
 #include "elpa_new.h"
 #include "elpa_solver.h"
-//#include "my_math.hpp"
+
 #include "module_base/scalapack_connector.h"
 #include "utils.h"
 
+#include "module_base/tool_quit.h"
+
 #include <cfloat>
 #include <complex>
 #include <cstring>
@@ -54,8 +56,12 @@ int ELPA_Solver::generalized_eigenvector(double* A,
     {
         timer(myid, "decomposeRightMatrix", "1", t);
     }
-    if (allinfo != 0)
-        return allinfo;
+    if (allinfo != 0){
+        // if allinfo is still not 0 anyway, report error and quit
+        if(myid == 0){
+            ModuleBase::WARNING_QUIT("ELPA_Solver::generalized_eigenvector", "decomposeRightMatrix failed to decompose right matrix!\n info = " + std::to_string(allinfo));
+        }
+    }
 
     // transform A to A~
     if ((loglevel > 0 && myid == 0) || loglevel > 1)
@@ -313,6 +319,15 @@ int ELPA_Solver::decomposeRightMatrix(double* B, double* EigenValue, double* Eig
             timer(myid, "qevq=qev*q^T", "2", t);
         }
     }
+
+    // if allinfo is still not 0 anyway, report error and quit
+    if(allinfo != 0)
+    {
+        if(myid == 0){
+            ModuleBase::WARNING_QUIT("decomposeRightMatrix",
+                "Failed to decompose right matrix!\n info = " + std::to_string(allinfo));
+        }
+    }
     return allinfo;
 }