Refactor: change hsolver-lcao call manner in SpinConstrain (#4946)

* change hsolver-lcao call manner in SpinConstrain * fix build bug
deepmodeling · Aug 11, 2024 · b1b03fe · b1b03fe
1 parent b7ffff7
commit b1b03fe
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diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw_from_lambda.cpp
@@ -10,8 +10,13 @@ void SpinConstrain<std::complex<double>, base_device::DEVICE_CPU>::cal_mw_from_l
 {
     ModuleBase::TITLE("SpinConstrain","cal_mw_from_lambda");
     ModuleBase::timer::tick("SpinConstrain", "cal_mw_from_lambda");
+
+    // this->phsol->solve(this->p_hamilt, this->psi[0], this->pelec, this->KS_SOLVER, true);
+
     // diagonalization without update charge
-    this->phsol->solve(this->p_hamilt, this->psi[0], this->pelec, this->KS_SOLVER, true);
+    hsolver::HSolverLCAO<std::complex<double>> hsolver_lcao_obj(this->ParaV, this->KS_SOLVER);
+    hsolver_lcao_obj.solve(this->p_hamilt, this->psi[0], this->pelec, this->KS_SOLVER, true);
+
     elecstate::ElecStateLCAO<std::complex<double>>* pelec_lcao
         = dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec);
     this->pelec->calculate_weights();

diff --git a/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h b/source/module_hamilt_lcao/module_deltaspin/spin_constrain.h
@@ -12,6 +12,7 @@
 #include "module_cell/klist.h"
 #include "module_cell/unitcell.h"
 #include "module_hsolver/hsolver.h"
+#include "module_hsolver/hsolver_lcao.h"
 
 struct ScAtomData;