Merge pull request #136 from deepmodeling/njzjz-patch-1

amcadmus · web-flow · commit 324c5273cb5f · 2019-12-10T13:27:05.000+08:00
fix compile error of low precision
diff --git a/source/lmp/pair_nnp.cpp b/source/lmp/pair_nnp.cpp
@@ -465,7 +465,7 @@ void PairNNP::compute(int eflag, int vflag)
 	std_f.resize(std_f_.size());
 	for (int dd = 0; dd < std_f_.size(); ++dd) std_f[dd] = std_f_[dd];
 	if (out_rel == 1){
-	    nnp_inter_model_devi.compute_relative_std_f (std_f, tmp_avg_f_, eps);
+	    nnp_inter_model_devi.compute_relative_std_f (std_f_, tmp_avg_f_, eps);
 	}
 #endif
 	double min = numeric_limits<double>::max(), max = 0, avg = 0;

Original file line number	Diff line number	Diff line change
`@@ -465,7 +465,7 @@ void PairNNP::compute(int eflag, int vflag)`
`465`	`465`	`std_f.resize(std_f_.size());`
`466`	`466`	`for (int dd = 0; dd < std_f_.size(); ++dd) std_f[dd] = std_f_[dd];`
`467`	`467`	`if (out_rel == 1){`
`468`		`- nnp_inter_model_devi.compute_relative_std_f (std_f, tmp_avg_f_, eps);`
	`468`	`+ nnp_inter_model_devi.compute_relative_std_f (std_f_, tmp_avg_f_, eps);`
`469`	`469`	`}`
`470`	`470`	`#endif`
`471`	`471`	`double min = numeric_limits<double>::max(), max = 0, avg = 0;`