Fix: using psi rather than evc in winput::out_spillage==1 or 2

Author: dyzheng

source/run_pw.cpp

@@ -96,7 +96,7 @@ void Run_pw::plane_wave_line(ModuleESolver::ESolver *p_esolver)
         if ( winput::out_spillage <= 2 )
         {
             Numerical_Basis numerical_basis;
-            numerical_basis.output_overlap(GlobalC::wf.evc);
+            numerical_basis.output_overlap(GlobalC::wf.psi[0]);
             ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"BASIS OVERLAP (Q and S) GENERATION.");
         }
     }

source/src_io/numerical_basis.cpp

@@ -43,7 +43,7 @@ void Numerical_Basis::start_from_file_k( const int &ik, ModuleBase::ComplexMatri
 }
 
 // The function is called in run_fp.cpp.
-void Numerical_Basis::output_overlap( const ModuleBase::ComplexMatrix *psi)
+void Numerical_Basis::output_overlap( const psi::Psi<std::complex<double>> &psi)
 {
     ModuleBase::TITLE("Numerical_Basis","output_overlap");
     ModuleBase::GlobalFunc::NEW_PART("Overlap Data For Spillage Minimization");
@@ -97,7 +97,8 @@ void Numerical_Basis::output_overlap( const ModuleBase::ComplexMatrix *psi)
             GlobalV::ofs_running << " --------------------------------------------------------" << std::endl;
 
             // search for all k-points.
-            overlap_Q[ik] = this->cal_overlap_Q(ik, npw, psi[ik], static_cast<double>(derivative_order));
+            psi.fix_k(ik);
+            overlap_Q[ik] = this->cal_overlap_Q(ik, npw, psi, static_cast<double>(derivative_order));
             ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"cal_overlap_Q");
 
             // (2) generate Sq matrix if necessary.
@@ -140,7 +141,7 @@ void Numerical_Basis::output_overlap( const ModuleBase::ComplexMatrix *psi)
 ModuleBase::ComplexArray Numerical_Basis::cal_overlap_Q(
     const int &ik,
     const int &np,
-    const ModuleBase::ComplexMatrix &psi,
+    const psi::Psi<std::complex<double>> &psi,
 	const double derivative_order) const
 {
     ModuleBase::TITLE("Numerical_Basis","cal_overlap_Q");
@@ -335,7 +336,7 @@ ModuleBase::ComplexArray Numerical_Basis::cal_overlap_Sq(
 
 // Peize Lin add for dpsi 2020.04.23
 ModuleBase::matrix Numerical_Basis::cal_overlap_V(
-	const ModuleBase::ComplexMatrix *psi,
+	const psi::Psi<std::complex<double>> &psi,
 	const double derivative_order)
 {
 	ModuleBase::matrix overlap_V(GlobalC::kv.nks, GlobalV::NBANDS);
@@ -349,7 +350,7 @@ ModuleBase::matrix Numerical_Basis::cal_overlap_V(
 
 		for(int ib=0; ib<GlobalV::NBANDS; ++ib)
 			for(int ig=0; ig<GlobalC::kv.ngk[ik]; ++ig)
-				overlap_V(ik,ib)+= norm(psi[ik](ib,ig)) * gpow[ig];
+				overlap_V(ik,ib)+= norm(psi(ik,ib,ig)) * gpow[ig];
 	}
 	return overlap_V;
 }

source/src_io/numerical_basis.h

@@ -14,6 +14,7 @@
 #include "../module_base/complexmatrix.h"
 #include "bessel_basis.h"
 #include <vector>
+#include "module_psi/psi.h"
 //==========================================================
 // CLASS :
 // NAME :  Numerical_Basis 
@@ -25,7 +26,7 @@ class Numerical_Basis
 	~Numerical_Basis();
 
 	void start_from_file_k( const int &ik, ModuleBase::ComplexMatrix &psi);
-	void output_overlap( const ModuleBase::ComplexMatrix *psi);
+	void output_overlap( const psi::Psi<std::complex<double>> &psi);
 
 	private:
 
@@ -39,15 +40,15 @@ class Numerical_Basis
 	void numerical_atomic_wfc(const int &ik,const int &np,ModuleBase::ComplexMatrix &psi);
 
 	ModuleBase::ComplexArray cal_overlap_Q(
-		const int &ik, const int &np, const ModuleBase::ComplexMatrix &psi,
+		const int &ik, const int &np, const psi::Psi<std::complex<double>> &psi,
 		const double derivative_order ) const;
 
 	ModuleBase::ComplexArray cal_overlap_Sq(
 		const int &ik, 
 		const int &np,
 		const double derivative_order ) const;
 
-	static ModuleBase::matrix cal_overlap_V(const ModuleBase::ComplexMatrix *psi, const double derivative_order);
+	static ModuleBase::matrix cal_overlap_V(const psi::Psi<std::complex<double>> &psi, const double derivative_order);
 
 	ModuleBase::realArray cal_flq(const int ik, const std::vector<ModuleBase::Vector3<double>> &gk) const;