update this->chr

mohanchen · mohanchen · commit 82ba0b6f4d59 · 2025-03-06T18:02:16.000+08:00
diff --git a/source/module_esolver/esolver_of.cpp b/source/module_esolver/esolver_of.cpp
@@ -532,7 +532,7 @@ void ESolver_OF::after_opt(const int istep, UnitCell& ucell, const bool conv_eso
     //------------------------------------------------------------------
     if (PARAM.inp.of_ml_gene_data)
     {
-        this->pelec->pot->update_from_charge(this->chr, &ucell); // Hartree + XC + external
+        this->pelec->pot->update_from_charge(&this->chr, &ucell); // Hartree + XC + external
         this->kinetic_potential(this->chr.rho, this->pphi_, this->pelec->pot->get_effective_v()); // (kinetic + Hartree + XC + external) * 2 * phi
         
         const double* vr_eff = this->pelec->pot->get_effective_v(0);

Original file line number	Diff line number	Diff line change
`@@ -532,7 +532,7 @@ void ESolver_OF::after_opt(const int istep, UnitCell& ucell, const bool conv_eso`
`532`	`532`	`//------------------------------------------------------------------`
`533`	`533`	`if (PARAM.inp.of_ml_gene_data)`
`534`	`534`	`{`
`535`		`- this->pelec->pot->update_from_charge(this->chr, &ucell); // Hartree + XC + external`
	`535`	`+ this->pelec->pot->update_from_charge(&this->chr, &ucell); // Hartree + XC + external`
`536`	`536`	`this->kinetic_potential(this->chr.rho, this->pphi_, this->pelec->pot->get_effective_v()); // (kinetic + Hartree + XC + external) * 2 * phi`
`537`	`537`
`538`	`538`	`const double* vr_eff = this->pelec->pot->get_effective_v(0);`