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Searched refs:actual_ener_change (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Doptimize_embedding_potential.F2274 REAL(KIND=dp) :: actual_ener_change, ener_ratio, & local
2301 actual_ener_change = opt_embed%w_func(opt_embed%i_iter) - &
2304 ener_ratio = actual_ener_change/pred_ener_change
2308 IF (actual_ener_change .GT. 0.0_dp) THEN ! If energy increases
2319 IF (ABS(actual_ener_change) .GE. opt_embed%allowed_decrease) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Doptimize_embedding_potential.F2274 REAL(KIND=dp) :: actual_ener_change, ener_ratio, & local
2301 actual_ener_change = opt_embed%w_func(opt_embed%i_iter) - &
2304 ener_ratio = actual_ener_change/pred_ener_change
2308 IF (actual_ener_change .GT. 0.0_dp) THEN ! If energy increases
2319 IF (ABS(actual_ener_change) .GE. opt_embed%allowed_decrease) THEN