fix bug in wavefunc

Author: A-006

source/module_hsolver/test/hsolver_pw_sup.h

@@ -192,6 +192,7 @@ void diago_PAO_in_pw_k2(
     wavefunc* p_wf,
     const ModuleBase::realArray& tab_at,
     const int& lmaxkb,
+    const UnitCell& ucell,
     hamilt::Hamilt<std::complex<float>, base_device::DEVICE_CPU>* phm_in) {
     for (int i = 0; i < wvf.size(); i++) {
         wvf.get_pointer()[i] = std::complex<float>((float)i + 1, 0);
@@ -207,6 +208,7 @@ void diago_PAO_in_pw_k2(
     wavefunc* p_wf,
     const ModuleBase::realArray& tab_at,
     const int& lmaxkb,
+    const UnitCell& ucell,
     hamilt::Hamilt<std::complex<double>, base_device::DEVICE_CPU>* phm_in) {
     for (int i = 0; i < wvf.size(); i++) {
         wvf.get_pointer()[i] = std::complex<double>((double)i + 1, 0);

source/module_psi/wavefunc.cpp

@@ -292,7 +292,6 @@ void diago_PAO_in_pw_k2(const base_device::DEVICE_CPU* ctx,
         p_wf->atomic_wfc(ucell,
                          ik,
                          current_nbasis,
-                         ucell.lmax_ppwf,
                          lmaxkb,
                          wfc_basis,
                          wfcatom,
@@ -387,7 +386,7 @@ void diago_PAO_in_pw_k2(const base_device::DEVICE_GPU* ctx,
         ModuleIO::read_wfc_pw(filename.str(), wfc_basis, ik, p_wf->nkstot, wfcatom);
     }
 
-    starting_nw = p_wf->get_starting_nw();
+    starting_nw = p_wf->get_starting_nw(ucell.natomwfc);
     if (starting_nw == 0)
         return;
     assert(starting_nw > 0);
@@ -399,7 +398,6 @@ void diago_PAO_in_pw_k2(const base_device::DEVICE_GPU* ctx,
         p_wf->atomic_wfc(ucell,
                          ik,
                          current_nbasis,
-                         lmax_ppwf,
                          lmaxkb,
                          wfc_basis,
                          wfcatom,

source/module_psi/wf_atomic.cpp

@@ -263,7 +263,6 @@ void WF_atomic::print_PAOs(const UnitCell& ucell) const
 void WF_atomic::atomic_wfc(const UnitCell& ucell,
                            const int& ik,
                            const int& np,
-                           const int& lmax_wfc,
                            const int& lmaxkb,
                            const ModulePW::PW_Basis_K* wfc_basis,
                            ModuleBase::ComplexMatrix& wfcatom,
@@ -280,7 +279,7 @@ void WF_atomic::atomic_wfc(const UnitCell& ucell,
     // This routine computes the superposition of atomic
     // WF_atomictions for a given k-point.
     //=========================================================
-    const int total_lm = (lmax_wfc + 1) * (lmax_wfc + 1);
+    const int total_lm = (ucell.lmax_ppwf + 1) * (ucell.lmax_ppwf + 1);
     ModuleBase::matrix ylm(total_lm, np);
     std::complex<double>* aux = new std::complex<double>[np];
     double* chiaux = nullptr;

source/module_psi/wf_atomic.h

@@ -47,7 +47,6 @@ class WF_atomic
     void atomic_wfc(const UnitCell& ucell,
                     const int& ik,
                     const int& np,
-                    const int& lmax_wfc,
                     const int& lmaxkb,
                     const ModulePW::PW_Basis_K* wfc_basis,
                     ModuleBase::ComplexMatrix& wfcatom,