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Add genelpa warning if matrix is not positive definite #6022

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Merged
merged 3 commits into from
Mar 19, 2025
+35 −32
Merged

Add genelpa warning if matrix is not positive definite #6022

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9e4c13f
Remove my_math.hpp
Cstandardlib Mar 18, 2025
8c6543c
Add warning quit for failed decomposeRightMatrix in genelpa
Cstandardlib Mar 18, 2025
84066ea
Remove blas.h in genelpa
Cstandardlib Mar 18, 2025
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27 changes: 0 additions & 27 deletions source/module_hsolver/genelpa/blas.h
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19 changes: 17 additions & 2 deletions source/module_hsolver/genelpa/elpa_new_complex.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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)
Expand Down Expand Up @@ -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)
Expand Down Expand Up @@ -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;
}

Expand Down
21 changes: 18 additions & 3 deletions source/module_hsolver/genelpa/elpa_new_real.cpp
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Original file line number Diff line number Diff line change
@@ -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>
Expand Down Expand Up @@ -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)
Expand Down Expand Up @@ -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;
}

Expand Down
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