Searched refs:S_cond_number (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | optbas_opt_utils.F | 95 SUBROUTINE evaluate_fval(mos, mos_aux_fit, Q, Snew, admm_env, fval, S_cond_number) argument 99 REAL(KIND=dp) :: fval, S_cond_number local 128 S_cond_number = MAXVAL(ABS(eigenvalues))/MAX(MINVAL(ABS(eigenvalues)), EPSILON(0.0_dp))
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H A D | qs_scf_post_gpw.F | 1467 REAL(KIND=dp) :: S_cond_number local 1503 S_cond_number = MAXVAL(ABS(eigenvalues))/MAX(MINVAL(ABS(eigenvalues)), EPSILON(0.0_dp)) 1512 … WRITE (unit_nr, '(T2,A28,2E25.17)') "BASIS_MOLOPT_QUANTITIES", energy%total, S_cond_number
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | optbas_opt_utils.F | 95 SUBROUTINE evaluate_fval(mos, mos_aux_fit, Q, Snew, admm_env, fval, S_cond_number) argument 99 REAL(KIND=dp) :: fval, S_cond_number local 128 S_cond_number = MAXVAL(ABS(eigenvalues))/MAX(MINVAL(ABS(eigenvalues)), EPSILON(0.0_dp))
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H A D | qs_scf_post_gpw.F | 1423 REAL(KIND=dp) :: S_cond_number local 1459 S_cond_number = MAXVAL(ABS(eigenvalues))/MAX(MINVAL(ABS(eigenvalues)), EPSILON(0.0_dp)) 1468 … WRITE (unit_nr, '(T2,A28,2E25.17)') "BASIS_MOLOPT_QUANTITIES", energy%total, S_cond_number
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