change alpha for mode 4

brucefan1983 · brucefan1983 · commit 1b5ee0ef2329 · 2025-09-22T16:42:15.000+08:00
diff --git a/src/main_nep/nep_charge.cu b/src/main_nep/nep_charge.cu
@@ -294,6 +294,9 @@ NEP_Charge::NEP_Charge(
   }
 
   charge_para.alpha = float(PI) / paramb.rc_radial; // a good value
+  if (paramb.charge_mode == 4) {
+    charge_para.alpha = float(PI) / paramb.rc_angular;
+  }
   charge_para.two_alpha_over_sqrt_pi = 2.0f * charge_para.alpha / sqrt(float(PI));
   charge_para.alpha_factor = 0.25f / (charge_para.alpha * charge_para.alpha);
   charge_para.A = erfc(float(PI)) / (paramb.rc_radial * paramb.rc_radial);

Original file line number	Diff line number	Diff line change
`@@ -294,6 +294,9 @@ NEP_Charge::NEP_Charge(`
`294`	`294`	`}`
`295`	`295`
`296`	`296`	`charge_para.alpha = float(PI) / paramb.rc_radial; // a good value`
	`297`	`+ if (paramb.charge_mode == 4) {`
	`298`	`+ charge_para.alpha = float(PI) / paramb.rc_angular;`
	`299`	`+ }`
`297`	`300`	`charge_para.two_alpha_over_sqrt_pi = 2.0f * charge_para.alpha / sqrt(float(PI));`
`298`	`301`	`charge_para.alpha_factor = 0.25f / (charge_para.alpha * charge_para.alpha);`
`299`	`302`	`charge_para.A = erfc(float(PI)) / (paramb.rc_radial * paramb.rc_radial);`