Fix: using psi for DeePKS in PW base

Author: dyzheng

source/module_deepks/test/CMakeLists.txt

@@ -7,7 +7,7 @@ get_target_property(ABACUS_LINK_LIBRARIES ${ABACUS_BIN_NAME} LINK_LIBRARIES)
 target_link_libraries(
     test_deepks
     base cell symmetry md surchem xc
-    neighbor orb io ions lcao parallel mrrr pdiag pw ri driver esolver
+    neighbor orb io ions lcao parallel mrrr pdiag pw ri driver esolver hsolver psi elecstate hamilt
     pthread
     deepks
     ${ABACUS_LINK_LIBRARIES}

source/run_pw.cpp

@@ -59,7 +59,7 @@ void Run_pw::plane_wave_line(ModuleESolver::ESolver *p_esolver)
     if(GlobalV::BASIS_TYPE=="pw" && GlobalV::deepks_out_labels)
     {
         Numerical_Descriptor nc;
-        nc.output_descriptor(GlobalC::wf.evc, INPUT.deepks_descriptor_lmax);
+        nc.output_descriptor(GlobalC::wf.psi[0], INPUT.deepks_descriptor_lmax);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"GENERATE DESCRIPTOR FOR DEEPKS");
     }
 

source/src_io/numerical_descriptor.cpp

@@ -23,7 +23,7 @@ Numerical_Descriptor::~Numerical_Descriptor()
 }
 
 
-void Numerical_Descriptor::output_descriptor(const ModuleBase::ComplexMatrix *psi, const int &lmax_in)
+void Numerical_Descriptor::output_descriptor(const psi::Psi<std::complex<double>> &psi, const int &lmax_in)
 {
 	ModuleBase::TITLE("Numerical_Descriptor","output_descriptor");
 	ModuleBase::GlobalFunc::NEW_PART("DeepKS descriptor: D_{Inl}");
@@ -90,7 +90,8 @@ void Numerical_Descriptor::output_descriptor(const ModuleBase::ComplexMatrix *ps
         GlobalV::ofs_running << "\n " << std::setw(8) << ik+1 << std::setw(8) << npw << std::endl;
 		GlobalV::ofs_running << " --------------------------------------------------------" << std::endl;
         // search for all k-points.
-        this->jlq3d_overlap(overlap_Q1, overlap_Q2, ik, ik, npw, psi[ik]);
+		psi.fix_k(ik);
+        this->jlq3d_overlap(overlap_Q1, overlap_Q2, ik, ik, npw, psi);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"jlq3d_overlap");
 	}
 
@@ -233,7 +234,7 @@ void Numerical_Descriptor::jlq3d_overlap(
     const int &ik_ibz,
     const int &ik,
     const int &np,
-    const ModuleBase::ComplexMatrix &psi)
+    const psi::Psi<std::complex<double>> &psi)
 {
     ModuleBase::TITLE("Numerical_Descriptor","jlq3d_overlap");
     ModuleBase::timer::tick("Numerical_Descriptor","jlq3d_overlap");

source/src_io/numerical_descriptor.h

@@ -9,6 +9,7 @@
 #include "../module_base/intarray.h"
 #include "../module_base/complexmatrix.h"
 #include "bessel_basis.h"
+#include "module_psi/psi.h"
 //==========================================================
 // CLASS :
 // NAME :  Numerical_Descriptor 
@@ -19,7 +20,7 @@ class Numerical_Descriptor
 	Numerical_Descriptor();
 	~Numerical_Descriptor();
 
-	void output_descriptor( const ModuleBase::ComplexMatrix *psi, const int &lmax_in); // mohan added 2021-01-03
+	void output_descriptor( const psi::Psi<std::complex<double>> &psi, const int &lmax_in); // mohan added 2021-01-03
 
 	private:
 
@@ -35,7 +36,7 @@ class Numerical_Descriptor
 	void init_mu_index(void);//mohan added 2021-01-03
 
 	void jlq3d_overlap(ModuleBase::realArray &overlap_Q1, ModuleBase::realArray &overlap_Q2,
-		const int &ik_ibz, const int &ik, const int &np, const ModuleBase::ComplexMatrix &psi);
+		const int &ik_ibz, const int &ik, const int &np, const psi::Psi<std::complex<double>> &psi);
 
 	void generate_descriptor(ModuleBase::realArray &overlap_Q1, ModuleBase::realArray &overlap_Q2, 
 		const int &it, const int &ia, double *d, const int &nd);

source/src_pw/wavefunc.cpp

@@ -172,7 +172,11 @@ void wavefunc::wfcinit(void)
     if (GlobalV::test_wf>2)
     {
         output::printrm(GlobalV::ofs_running, " wg  ",  wg);
-        this->check_psi();
+        if(this->evc!=nullptr) 
+		{
+			this->check_evc();
+		}
+		//lack of check for psi
     }
 
     ModuleBase::timer::tick("wavefunc","wfcinit");

source/src_pw/wf_atomic.cpp

@@ -218,7 +218,7 @@ void WF_atomic::print_PAOs(void)const
 //===================================================================
 // from wfcinit.f90
 
-void WF_atomic::check_psi()const
+void WF_atomic::check_evc()const
 {
     std::cout<<"\n Check psi : \n";
 

source/src_pw/wf_atomic.h

@@ -50,7 +50,7 @@ class WF_atomic : public WF_igk
     void random(ModuleBase::ComplexMatrix &psi,const int iw_start,const int iw_end,const int ik)const;
     void atomicrandom(ModuleBase::ComplexMatrix &psi,const int iw_start,const int iw_end,const int ik)const;
 
-    void check_psi()const;
+    void check_evc()const;
 
 };
 #endif