Fix v_delta_precalc error in DeePKS.

ErjieWu · ErjieWu · commit 5dace1783304 · 2025-04-03T17:12:08.000+08:00
diff --git a/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp b/source/module_hamilt_lcao/module_deepks/deepks_vdpre.cpp
@@ -122,7 +122,7 @@ void DeePKS_domain::cal_v_delta_precalc(const int nlocal,
                                     {
                                         TK_tensor tmp = overlap_1->get_value(iw1, ib + m1)
                                                         * overlap_2->get_value(iw2, ib + m2) * *kpase_ptr;
-                                        accessor[ik][iw1][iw2][inl][m1][m2] += tmp;
+                                        accessor[ik][iw1_all][iw2_all][inl][m1][m2] += tmp;
                                     }
                                 }
                                 ib += nm;
@@ -282,7 +282,7 @@ void DeePKS_domain::prepare_phialpha(const int nlocal,
                             for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d
                             {
                                 TK_tensor tmp = overlap->get_value(iw1, ib + m1) * *kpase_ptr;
-                                accessor[iat][nl][ik][iw1_local][m1] += tmp;
+                                accessor[iat][nl][ik][iw1_all][m1] += tmp;
                             }
                             ib += nm;
                             nl++;

Original file line number	Diff line number	Diff line change
`@@ -122,7 +122,7 @@ void DeePKS_domain::cal_v_delta_precalc(const int nlocal,`
`122`	`122`	`{`
`123`	`123`	`TK_tensor tmp = overlap_1->get_value(iw1, ib + m1)`
`124`	`124`	`* overlap_2->get_value(iw2, ib + m2) * *kpase_ptr;`
`125`		`- accessor[ik][iw1][iw2][inl][m1][m2] += tmp;`
	`125`	`+ accessor[ik][iw1_all][iw2_all][inl][m1][m2] += tmp;`
`126`	`126`	`}`
`127`	`127`	`}`
`128`	`128`	`ib += nm;`
`@@ -282,7 +282,7 @@ void DeePKS_domain::prepare_phialpha(const int nlocal,`
`282`	`282`	`for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d`
`283`	`283`	`{`
`284`	`284`	`TK_tensor tmp = overlap->get_value(iw1, ib + m1) * *kpase_ptr;`
`285`		`- accessor[iat][nl][ik][iw1_local][m1] += tmp;`
	`285`	`+ accessor[iat][nl][ik][iw1_all][m1] += tmp;`
`286`	`286`	`}`
`287`	`287`	`ib += nm;`
`288`	`288`	`nl++;`