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(git:3add494)
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(git:3add494)
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Calculation of overlap matrix condition numbers. More...
Functions/Subroutines | |
| subroutine, public | overlap_condnum (matrixkp_s, condnum, iunit, norml1, norml2, use_arnoldi, blacs_env) |
| Calculation of the overlap matrix Condition Number. More... | |
Calculation of overlap matrix condition numbers.
| subroutine, public qs_condnum::overlap_condnum | ( | type(dbcsr_p_type), dimension(:, :), pointer | matrixkp_s, |
| real(kind=dp), dimension(2), intent(inout) | condnum, | ||
| integer, intent(in) | iunit, | ||
| logical, intent(in) | norml1, | ||
| logical, intent(in) | norml2, | ||
| logical, intent(in) | use_arnoldi, | ||
| type(cp_blacs_env_type), pointer | blacs_env | ||
| ) |
Calculation of the overlap matrix Condition Number.
| matrixkp_s | The overlap matrices to be calculated (kpoints, optional) |
| condnum | Condition numbers for 1 and 2 norm |
| iunit | output unit |
| norml1 | logical: calculate estimate to 1-norm |
| norml2 | logical: calculate estimate to 1-norm and 2-norm condition number |
| use_arnoldi | logical: use Arnoldi iteration to estimate 2-norm condition number |
| blacs_env | ... |
Definition at line 63 of file qs_condnum.F.
1.9.1