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Searched refs:S_cond_number (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Doptbas_opt_utils.F95 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))
H A Dqs_scf_post_gpw.F1467 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Doptbas_opt_utils.F95 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))
H A Dqs_scf_post_gpw.F1423 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