diago_pxxxgvx.cpp File Reference

This file contains functions for performing parallel diagonalization using Scalapack. More...

#include "diago_pxxxgvx.h"
#include "source_base/module_external/blacs_connector.h"
#include "source_base/module_external/scalapack_connector.h"
#include <complex>
#include <cstring>
#include <iostream>
#include <vector>

Include dependency graph for diago_pxxxgvx.cpp:

Namespaces
namespace	hsolver

Functions
void	hsolver::pxxxgvx_ (const int *itype, const char *jobz, const char *range, const char *uplo, const int *n, double *A, const int *ia, const int *ja, const int *desca, double *B, const int *ib, const int *jb, const int *descb, const double *vl, const double *vu, const int *il, const int *iu, const double *abstol, int *m, int *nz, double *w, const double *orfac, double *Z, const int *iz, const int *jz, const int *descz, double *work, int *lwork, double *rwork, int *lrwork, int *iwork, int *liwork, int *ifail, int *iclustr, double *gap, int *info)
	Wrapper function for Scalapack's generalized eigensolver routines.
void	hsolver::pxxxgvx_ (const int *itype, const char *jobz, const char *range, const char *uplo, const int *n, std::complex< double > *A, const int *ia, const int *ja, const int *desca, std::complex< double > *B, const int *ib, const int *jb, const int *descb, const double *vl, const double *vu, const int *il, const int *iu, const double *abstol, int *m, int *nz, double *w, const double *orfac, std::complex< double > *Z, const int *iz, const int *jz, const int *descz, std::complex< double > *work, int *lwork, double *rwork, int *lrwork, int *iwork, int *liwork, int *ifail, int *iclustr, double *gap, int *info)
void	hsolver::pxxxgvx_ (const int *itype, const char *jobz, const char *range, const char *uplo, const int *n, float *A, const int *ia, const int *ja, const int *desca, float *B, const int *ib, const int *jb, const int *descb, const float *vl, const float *vu, const int *il, const int *iu, const float *abstol, int *m, int *nz, float *w, const float *orfac, float *Z, const int *iz, const int *jz, const int *descz, float *work, int *lwork, float *rwork, int *lrwork, int *iwork, int *liwork, int *ifail, int *iclustr, float *gap, int *info)
void	hsolver::pxxxgvx_ (const int *itype, const char *jobz, const char *range, const char *uplo, const int *n, std::complex< float > *A, const int *ia, const int *ja, const int *desca, std::complex< float > *B, const int *ib, const int *jb, const int *descb, const float *vl, const float *vu, const int *il, const int *iu, const float *abstol, int *m, int *nz, float *w, const float *orfac, std::complex< float > *Z, const int *iz, const int *jz, const int *descz, std::complex< float > *work, int *lwork, float *rwork, int *lrwork, int *iwork, int *liwork, int *ifail, int *iclustr, float *gap, int *info)
void	hsolver::pxxxgvx_post_processing (const int info, const std::vector< int > &ifail, const std::vector< int > &iclustr, const int M, const int NZ, const int nbands, int &degeneracy_max)
void	hsolver::get_lwork (int &lwork, std::vector< double > &work)
void	hsolver::get_lwork (int &lwork, std::vector< float > &work)
void	hsolver::get_lwork (int &lwork, std::vector< std::complex< double > > &work)
void	hsolver::get_lwork (int &lwork, std::vector< std::complex< float > > &work)
template<typename T >
void	hsolver::pxxxgvx_diag (const int *const desc, const int ncol, const int nrow, const int nbands, const T *const h_mat, const T *const s_mat, typename GetTypeReal< T >::type *const ekb, T *const wfc_2d)
	Wrapper function for Scalapack's generalized eigensolver routines: pdsygvx_, pzhegvx_, pssygvx_, pchegvx_.
template void	hsolver::pxxxgvx_diag (const int *const desc, const int ncol, const int nrow, const int nbands, const double *const h_mat, const double *const s_mat, double *const ekb, double *const wfc_2d)
template void	hsolver::pxxxgvx_diag (const int *const desc, const int ncol, const int nrow, const int nbands, const std::complex< double > *const h_mat, const std::complex< double > *const s_mat, double *const ekb, std::complex< double > *const wfc_2d)
template void	hsolver::pxxxgvx_diag (const int *const desc, const int ncol, const int nrow, const int nbands, const float *const h_mat, const float *const s_mat, float *const ekb, float *const wfc_2d)
template void	hsolver::pxxxgvx_diag (const int *const desc, const int ncol, const int nrow, const int nbands, const std::complex< float > *const h_mat, const std::complex< float > *const s_mat, float *const ekb, std::complex< float > *const wfc_2d)

Detailed Description

This file contains functions for performing parallel diagonalization using Scalapack.

The functions in this file are designed to handle different data types (double, float, std::complex<double>, std::complex<float>) and perform diagonalization using Scalapack routines (pdsygvx_, pzhegvx_, pssygvx_, pchegvx_).

The main functions are:

• pxxxgvx_: Wrapper functions for Scalapack diagonalization routines.
• pxxxgvx_post_processing: Post-processing function to handle errors and adjust parameters based on Scalapack's info output.
• get_lwork: Helper functions to retrieve the optimal workspace size.
• pxxxgvx_diag: Template function to perform diagonalization for different data types.

Template instantiations for pxxxgvx_diag are provided for double, float, std::complex<double>, and std::complex<float>.