enable complex spin2 and fix a parameter bug

Author: maki49

source/module_esolver/esolver.cpp

@@ -187,13 +187,8 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell)
     else if (esolver_type == "lr_lcao")
     {
         // use constructor rather than Init function to initialize reference (instead of pointers) to ucell
-        if (PARAM.globalv.gamma_only_local){
-            return new LR::ESolver_LR<double, double>(inp, ucell);
-        } else if (PARAM.inp.nspin < 2) {
-            return new LR::ESolver_LR<std::complex<double>, double>(inp, ucell);
-        } else {
-            throw std::runtime_error("LR-TDDFT is not implemented for spin polarized case");
-}
+        if (PARAM.globalv.gamma_only_local) { return new LR::ESolver_LR<double, double>(inp, ucell); }
+        else { return new LR::ESolver_LR<std::complex<double>, double>(inp, ucell); }
     }
     else if (esolver_type == "ksdft_lr_lcao")
     {

source/module_io/read_input_item_tddft.cpp

@@ -343,10 +343,6 @@ void ReadInput::item_lr_tddft()
                 para.input.abs_wavelen_range.push_back(std::stod(item.str_values[i]));
             }
             };
-        item.check_value = [](const Input_Item& item, const Parameter& para) {
-            auto& awr = para.input.abs_wavelen_range;
-            if (awr.size() < 2) { ModuleBase::WARNING_QUIT("ReadInput", "abs_wavelen_range must have two values"); }
-            };
         sync_doublevec(input.abs_wavelen_range, 2, 0.0);
         this->add_item(item);
     }

source/module_lr/esolver_lrtd_lcao.cpp

@@ -77,7 +77,7 @@ inline int cal_nupdown_form_occ(const ModuleBase::matrix& wg)
     {
         const int nu = static_cast<int>(std::lround(occ_sum_k(0, ib)));
         const int nd = static_cast<int>(std::lround(occ_sum_k(1, ib)));
-        if (!(nu + nd)) { break; }
+        if ((nu + nd) == 0) { break; }
         nupdown += nu - nd;
     }
     return nupdown;
@@ -139,9 +139,10 @@ void LR::ESolver_LR<T, TR>::reset_dim_spin2()
     {
         this->openshell = true;
         nupdown > 0 ? ((nocc[1] -= nupdown) && (nvirt[1] += nupdown)) : ((nocc[0] += nupdown) && (nvirt[0] -= nupdown));
-        // npairs = { nocc[0] * nvirt[0], nocc[1] * nvirt[1] };
+        npairs = { nocc[0] * nvirt[0], nocc[1] * nvirt[1] };
         std::cout << "** Solve the spin-up and spin-down states separately for open-shell system. **" << std::endl;
     }
+    for (int is : {0, 1}) { if (npairs[is] <= 0) { throw std::invalid_argument(std::string("ESolver_LR: npairs (nocc*nvirt) <= 0 for spin") + std::string(is == 0 ? "up" : "down")); } }
     if (nstates > (npairs[0] + npairs[1]) * nk) { throw std::invalid_argument("ESolver_LR: nstates > nocc*nvirt*nk"); }
     if (input.lr_unrestricted) { this->openshell = true; }
 }

source/module_parameter/input_parameter.h

@@ -303,7 +303,7 @@ struct Input_para
     double lr_thr = 1e-2;          ///< convergence threshold of the LR-TDDFT eigensolver
     bool out_wfc_lr = false; ///< whether to output the eigenvectors (excitation amplitudes) in the particle-hole basis
     bool lr_unrestricted = false; ///< whether to use the unrestricted construction for LR-TDDFT
-    std::vector<double> abs_wavelen_range = { 0., 0. }; ///< the range of wavelength(nm) to output the absorption spectrum
+    std::vector<double> abs_wavelen_range = {}; ///< the range of wavelength(nm) to output the absorption spectrum
     double abs_broadening = 0.01;                     ///< the broadening (eta) for LR-TDDFT absorption spectrum
     std::string ri_hartree_benchmark = "none"; ///< whether to use the RI approximation for the Hartree potential in LR-TDDFT for benchmark (with FHI-aims/ABACUS read-in style)
     std::vector<int> aims_nbasis = {};  ///< the number of basis functions for each atom type used in FHI-aims (for benchmark)