move LR-init from driver to esolver; rm some move constructors

docs/advanced/input_files/input-main.md

@@ -409,7 +409,7 @@
     - [lr\_solverl](#lr_solver)
     - [lr\_thr](#lr_thr)
     - [nvirt](#nvirt)
-    - [nstates](#nstates)
+    - [lr_nstates](#lr_nstates)
     - [abs\_wavelen\_range](#abs_wavelen_range)
     - [out\_wfc\_lr](#out_wfc_lr)
 [back to top](#full-list-of-input-keywords)
@@ -3767,27 +3767,27 @@ Currently supported: `RPA`, `LDA`, `PBE`, `HSE`, `HF`.
 ### lr_solver
 
 - **Type**: String
-- **Description**: The method to solve the Casida equation in LR-TDDFT.
+- **Description**: The method to solve the Casida equation $AX=\Omega X$ in LR-TDDFT under Tamm-Dancoff approximation (TDA), where $A_{ai,bj}=(\epsilon_a-\epsilon_i)\delta_{ij}\delta_{ab}+(ai|f_{Hxc}|bj)+\alpha_{EX}(ab|ij)$ is the particle-hole excitation matrix and $X$ is the transition amplitude.
   - `dav`: Construct $AX$ and diagonalize the Hamiltonian matrix iteratively with Davidson algorithm.
   - `lapack`: Construct the full $A$ matrix and directly diagonalize with LAPACK.
-  - `spectrum`: Caluclate absorption spectrum only without solving Casida equation. The `OUT.${suffix}/` directory should contain the
+  - `spectrum`: Calculate absorption spectrum only without solving Casida equation. The `OUT.${suffix}/` directory should contain the
   files for LR-TDDFT eigenstates and eigenvalues, i.e. `Excitation_Energy.dat` and `Excitation_Amplitude_${processor_rank}.dat`
    output by setting `out_wfc_lr` to true.
 - **Default**: dav
 
 ### lr_thr
 
 - **Type**: Real
-- **Description**: The convergence threshold of iterative diagonalization fo LR-TDDFT.
-- **Default**: 1e-6
+- **Description**: The convergence threshold of iterative diagonalization solver fo LR-TDDFT. It is a pure-math number with the same as [pw_diag_thr](#pw_diag_thr), but since the Casida equation is a one-shot eigenvalue problem, it is also the convergence threshold of LR-TDDFT.
+- **Default**: 1e-2
 
 ### nvirt
 
 - **Type**: Integer
 - **Description**: The number of virtual orbitals used in the LR-TDDFT calculation.
 - **Default**: 1
 
-### nstates
+### lr_nstates
 
 - **Type**: Integer
 - **Description**:  The number of 2-particle states to be solved

examples/lr-tddft/lcao_H2O/INPUT

@@ -25,7 +25,7 @@ mixing_type             pulay
 mixing_beta             0.4
 mixing_gg0 0
 
-nstates 2
+lr_nstates 2
 xc_kernel lda
 lr_solver dav
 lr_thr 1e-6

examples/lr-tddft/lcao_Si2/INPUT

@@ -24,7 +24,7 @@ smearing_sigma                   0.02
 mixing_type             pulay
 mixing_beta             0.4
 
-nstates 10 # for test/debug, you can try a smaller one like 2
+lr_nstates 10 # for test/debug, you can try a smaller one like 2
 xc_kernel lda
 lr_solver dav
 lr_thr 1e-2

source/driver_run.cpp

@@ -7,13 +7,6 @@
 #include "module_md/run_md.h"
 #include "module_io/para_json.h"
 
-#ifdef __LCAO
-#include "module_beyonddft/esolver_lrtd_lcao.h"
-#endif
-extern "C"
-{
-#include "module_base/blacs_connector.h"
-}
 /**
  * @brief This is the driver function which defines the workflow of ABACUS calculations.
  * It relies on the class Esolver, which is a class that organizes workflows of single point calculations.
@@ -31,9 +24,8 @@ void Driver::driver_run(void)
     ModuleBase::TITLE("Driver", "driver_line");
     ModuleBase::timer::tick("Driver", "driver_line");
 
-    //! 1: initialize the ESolver 
-    ModuleESolver::ESolver *p_esolver = nullptr;
-    ModuleESolver::init_esolver(p_esolver);
+    //! 1: initialize the ESolver
+    ModuleESolver::ESolver* p_esolver = nullptr;
 
     //! 2: setup cell and atom information
 
@@ -49,18 +41,9 @@ void Driver::driver_run(void)
     // delete ucell as a GlobalC in near future
     GlobalC::ucell.setup_cell(GlobalV::stru_file, GlobalV::ofs_running);
 
-    //! 3: initialize Esolver and fill json-structure 
-#ifdef __LCAO
-    if (GlobalV::ESOLVER_TYPE == "lr")
-        // use constructor rather than Init function to initialize reference (instead of pointers) to ucell
-        if (GlobalV::GAMMA_ONLY_LOCAL)
-            p_esolver = new ModuleESolver::ESolver_LRTD<double, double>(INPUT, GlobalC::ucell);
-        else if (GlobalV::NSPIN < 4)
-            p_esolver = new ModuleESolver::ESolver_LRTD<std::complex<double>, double>(INPUT, GlobalC::ucell);
-        else
-            throw std::runtime_error("LR-TDDFT is not implemented for spin polarized case");
-    else
-#endif
+    ModuleESolver::init_esolver(p_esolver, INPUT, GlobalC::ucell);
+
+    //! 3: initialize Esolver and fill json-structure
     p_esolver->before_all_runners(INPUT, GlobalC::ucell);
 
     // this Json part should be moved to before_all_runners, mohan 2024-05-12
@@ -99,33 +82,8 @@ void Driver::driver_run(void)
     //! 5: clean up esolver
     p_esolver->after_all_runners();
 
-#ifdef __LCAO
-    //---------beyond DFT: set up the next ESolver---------
-    if (INPUT.esolver_type == "ks-lr")
-    {
-        std::cout << "setting up the esolver for excited state" << std::endl;
-        // ModuleESolver::ESolver_KS_LCAO* p_esolver_lcao_tmp = dynamic_cast<ModuleESolver::ESolver_KS_LCAO<double, double>*>(p_esolver);
-        ModuleESolver::ESolver* p_esolver_lr = nullptr;
-        if (INPUT.gamma_only)
-            p_esolver_lr = new ModuleESolver::ESolver_LRTD<double, double>(std::move(*dynamic_cast<ModuleESolver::ESolver_KS_LCAO<double, double>*>(p_esolver)), INPUT, GlobalC::ucell);
-        else
-            p_esolver_lr = new ModuleESolver::ESolver_LRTD<std::complex<double>, double>(std::move(*dynamic_cast<ModuleESolver::ESolver_KS_LCAO<std::complex<double>, double>*>(p_esolver)), INPUT, GlobalC::ucell);
-        ModuleESolver::clean_esolver(p_esolver);
-        p_esolver_lr->runner(0, GlobalC::ucell);
-        p_esolver_lr->after_all_runners();
-
-        std::cout << "before clean lr" << std::endl;
-        ModuleESolver::clean_esolver(p_esolver_lr);
-        std::cout << "after clean lr" << std::endl;
-    } //----------------------beyond DFT------------------------
-    else
-        ModuleESolver::clean_esolver(p_esolver);
-
-    if (INPUT.basis_type == "lcao")
-        Cblacs_exit(1); // clean up blacs after all the esolvers are cleaned up without closing MPI
-#else
     ModuleESolver::clean_esolver(p_esolver);
-#endif
+
     ModuleBase::timer::tick("Driver", "driver_line");
     return;
 }