Searched refs:rho_delta_avg (Results 1 – 2 of 2) sorted by relevance
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qs_sccs.F | 146 norm_drho2, polarisation_charge, rho_delta, rho_delta_avg, rho_delta_max, rho_iter_new, & local
623 rho_delta_avg = 0.0_dp
641 rho_delta_avg = rho_delta_avg + rho_delta
649 CALL mp_sum(rho_delta_avg, para_env%group)
650 rho_delta_avg = rho_delta_avg/REAL(ngpts, KIND=dp)
655 IF ((ABS(rho_delta_avg) < 1.0E-8_dp) .OR. &
656 (ABS(rho_delta_avg) >= 1.0E5_dp)) THEN
658 "SCCS| ", iter, rho_delta_avg, rho_delta_max, energy%sccs_hartree
661 "SCCS| ", iter, rho_delta_avg, rho_delta_max, energy%sccs_hartree
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qs_sccs.F | 146 norm_drho2, polarisation_charge, rho_delta, rho_delta_avg, rho_delta_max, rho_iter_new, & local
620 rho_delta_avg = 0.0_dp
638 rho_delta_avg = rho_delta_avg + rho_delta
646 CALL mp_sum(rho_delta_avg, para_env%group)
647 rho_delta_avg = rho_delta_avg/REAL(ngpts, KIND=dp)
652 IF ((ABS(rho_delta_avg) < 1.0E-8_dp) .OR. &
653 (ABS(rho_delta_avg) >= 1.0E5_dp)) THEN
655 "SCCS| ", iter, rho_delta_avg, rho_delta_max
658 "SCCS| ", iter, rho_delta_avg, rho_delta_max
|