enable complex spin2 and fix a parameter bug

maki49 · Oct 19, 2024 · 39b5fd5 · 39b5fd5
1 parent be39bde
commit 39b5fd5
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Showing 3 changed files with 3 additions and 12 deletions.
diff --git a/source/module_esolver/esolver.cpp b/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")
     {

diff --git a/source/module_io/read_input_item_tddft.cpp b/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);
     }

diff --git a/source/module_parameter/input_parameter.h b/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)