Searched refs:evals_difference (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_tddfpt_eigensolver.F | 184 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_difference, evals_tmp local
244 ALLOCATE (evals_difference(n_ev))
423 evals_difference = 1.0_dp
426 evals_difference(:) = ABS((evals(1:n_ev, iter - 1) - evals(1:n_ev, iter)))
431 … WRITE (output_unit, '(2X,F10.7,T69,ES11.4)') evals(i, iter)*evolt, evals_difference(i)
436 convergence = MAXVAL(evals_difference)
450 IF (evals_difference(i) > tddfpt_control%tolerance) must_improve(i) = 1
517 DEALLOCATE (b, Ab, Sb, evals, evals_tmp, evals_difference, must_improve, kv_fm_struct)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_tddfpt_eigensolver.F | 184 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: evals_difference, evals_tmp local
244 ALLOCATE (evals_difference(n_ev))
423 evals_difference = 1.0_dp
426 evals_difference(:) = ABS((evals(1:n_ev, iter - 1) - evals(1:n_ev, iter)))
431 … WRITE (output_unit, '(2X,F10.7,T69,ES11.4)') evals(i, iter)*evolt, evals_difference(i)
436 convergence = MAXVAL(evals_difference)
450 IF (evals_difference(i) > tddfpt_control%tolerance) must_improve(i) = 1
517 DEALLOCATE (b, Ab, Sb, evals, evals_tmp, evals_difference, must_improve, kv_fm_struct)
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