fix bug in wavefunc

A-006 · A-006 · commit 519c09fa23e6 · 2024-11-29T16:47:42.000+08:00
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/wavefunc_in_pw.cpp
@@ -134,7 +134,7 @@ void Wavefunc_in_pw::make_table_q(
 					}
 				}
 				double* table = new double[PARAM.globalv.nqx];
-				Wavefunc_in_pw::integral(meshr, psir, radial, rab, L, table);
+				Wavefunc_in_pw::integral(ucell,meshr, psir, radial, rab, L, table);
 				for(int iq=0; iq<PARAM.globalv.nqx; iq++)
 				{
 					//double energy_q = pow(iq * PARAM.globalv.dq,2);

Original file line number	Diff line number	Diff line change
`@@ -134,7 +134,7 @@ void Wavefunc_in_pw::make_table_q(`
`134`	`134`	`}`
`135`	`135`	`}`
`136`	`136`	`double* table = new double[PARAM.globalv.nqx];`
`137`		`- Wavefunc_in_pw::integral(meshr, psir, radial, rab, L, table);`
	`137`	`+ Wavefunc_in_pw::integral(ucell,meshr, psir, radial, rab, L, table);`
`138`	`138`	`for(int iq=0; iq<PARAM.globalv.nqx; iq++)`
`139`	`139`	`{`
`140`	`140`	`//double energy_q = pow(iq * PARAM.globalv.dq,2);`