Calculation of overlap matrix condition numbers

source: qs_condnum.FLoading...

Calculation of the overlap matrix Condition Number

Calculation of the overlap matrix Condition Number

TYPE(dbcsr_p_type), |
OPTIONAL, POINTER |
:: | matrixkp_s(:,:) | The overlap matrices to be calculated (kpoints, optional) | |

INTEGER, |
INTENT(in) |
:: | iunit | output unit | |

LOGICAL, |
INTENT(in) |
:: | norml1 | logical: calculate estimate to 1-norm | |

LOGICAL, |
INTENT(in) |
:: | norml2 | logical: calculate estimate to 1-norm and 2-norm condition number | |

LOGICAL, |
INTENT(in) |
:: | use_arnoldi | logical: use Arnoldi iteration to estimate 2-norm condition number | |

TYPE(cp_blacs_env_type), |
POINTER |
:: | blacs_env | ... |