Merge pull request #3 from 1041176461/hytd

Fix: delete abacus_cmake.sh and some compile errors

Author: ESROAMER

S.zip

@@ -496,12 +496,12 @@ void DensityMatrix<std::complex<double>, double>::cal_DMR()
                         std::cout << "ucell->lat0 " << tmp_lat0 << std::endl;
                         std::cout << "iat1 " << iat1 << " " << "iat2 " << iat2 << std::endl;*/
                     }
-                    for (int ik = 0; ik < this->_nks; ++ik)
+                    for (int ik = 0; ik < this->_nk; ++ik)
                     {
                         // cal k_phase
                         // if TK==std::complex<double>, kphase is e^{ikR}
                         const ModuleBase::Vector3<double> dR(r_index[0], r_index[1], r_index[2]);
-                        const double arg = (this->_kv->kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
+                        const double arg = (this->_kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
                         double sinp, cosp;
                         ModuleBase::libm::sincos(arg, &sinp, &cosp);
                         std::complex<double> kphase = std::complex<double>(cosp, sinp);
@@ -678,7 +678,7 @@ void DensityMatrix<std::complex<double>, double>::cal_DMR(const int ik)
                     // cal k_phase
                     // if TK==std::complex<double>, kphase is e^{ikR}
                     const ModuleBase::Vector3<double> dR(r_index[0], r_index[1], r_index[2]);
-                    const double arg = (this->_kv->kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
+                    const double arg = (this->_kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
                     double sinp, cosp;
                     ModuleBase::libm::sincos(arg, &sinp, &cosp);
                     std::complex<double> kphase = std::complex<double>(cosp, sinp);

abacus_cmake.sh

@@ -175,6 +175,12 @@ void ReadInput::item_exx()
         item.annotation = "if 1, a two-step method is employed, else it will "
                           "start with a GGA-Loop, and then Hybrid-Loop";
         read_sync_bool(input.exx_separate_loop);
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            if (para.input.esolver_type == "tddft" && para.input.exx_separate_loop > 0)
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "For RT-TDDFT with hybrid functionals, only exx_separate_loop=0 is supported");
+            }
+        };
         this->add_item(item);
     }
     {

source/module_elecstate/module_dm/density_matrix.cpp

@@ -82,7 +82,7 @@ void ModuleIO::cal_tmp_DM(elecstate::DensityMatrix<std::complex<double>, double>
                 // cal k_phase
                 // if TK==std::complex<double>, kphase is e^{ikR}
                 const ModuleBase::Vector3<double> dR(r_index.x, r_index.y, r_index.z);
-                const double arg = (DM_real.get_kv_pointer()->kvec_d[ik] * dR) * ModuleBase::TWO_PI + arg_td;
+                const double arg = (DM_real.get_kvec_d()[ik] * dR) * ModuleBase::TWO_PI + arg_td;
                 double sinp, cosp;
                 ModuleBase::libm::sincos(arg, &sinp, &cosp);
                 std::complex<double> kphase = std::complex<double>(cosp, sinp);