Feature: Add supersine electric fields and refactor RT-TDDFT field handling (deepmodeling#7767)

* Feature: Add supersine electric fields and refactor RT-TDDFT field handling

* Fix PW compile error

* Refactor and centralize RT-TDDFT vector-potential I/O

* Rename supersine parameters to td_supsine

* Initialize expression parsing variables in read_input_tool.h

* Remove Potential double-grid global PARAM dependency

* Split time-dependent field classes by responsibility

* Harden RT-TDDFT tests and field I/O

Author: AsTonyshment

docs/advanced/input_files/input-main.md

@@ -69,6 +69,7 @@ VPATH=./src_global:\
 ./src_ri:\
 ./source_lcao/module_ri:\
 ./source_io/module_parameter:\
+./source_io/module_efield:\
 ./source_lcao/module_lr:\
 ./source_lcao/module_lr/ao_to_mo_transformer:\
 ./source_lcao/module_lr/dm_trans:\
@@ -578,6 +579,8 @@ OBJS_IO=module_parameter/input_conv.o\
     write_init.o\
     td_current_io.o\
     td_current_io_comm.o\
+    td_efield_io.o\
+    td_vector_pot_io.o\
     write_libxc_r.o\
     output_log.o\
     output_mat_sparse.o\

docs/parameters.yaml

@@ -8,6 +8,13 @@
 #include "source_lcao/module_rt/td_moving_gauge.h"
 #include "source_lcao/module_rt/velocity_op.h"
 
+#include <memory>
+
+namespace elecstate
+{
+class TDFieldManager;
+}
+
 namespace ModuleESolver
 {
 
@@ -28,12 +35,7 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO<std::complex<double>, TR>
 
     void store_h_s_psi(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver);
 
-    void iter_finish(UnitCell& ucell,
-                     const int istep,
-                     const int estep,
-                     const int estep_max,
-                     int& iter,
-                     bool& conv_esolver);
+    void iter_finish(UnitCell& ucell, const int istep, const int estep, const int estep_max, int& iter, bool& conv_esolver);
 
     virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
 
@@ -72,6 +74,8 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO<std::complex<double>, TR>
     //! Restart flag
     bool restart_done = false;
 
+    std::shared_ptr<elecstate::TDFieldManager> td_field_manager_;
+
   private:
     void weight_dm_rho(const UnitCell& ucell);
 };

source/Makefile.Objects

@@ -13,6 +13,7 @@ list(APPEND objects
     module_pot/gatefield.cpp
     module_pot/efield.cpp
     module_pot/H_Hartree_pw.cpp
+    module_pot/H_TDDFT_pw.cpp
     module_pot/pot_xc.cpp
     module_pot/pot_local.cpp
     module_pot/potential_new.cpp
@@ -22,6 +23,9 @@ list(APPEND objects
     module_pot/pot_sep.cpp
     module_pot/pot_xc_fdm.cpp
     module_pot/pot_cosikr.cpp
+    module_pot/td_field.cpp
+    module_pot/td_field_profiles.cpp
+    module_pot/td_field_manager.cpp
     module_charge/chgmixing.cpp
     module_charge/gint_precision_controller.cpp
     module_charge/charge.cpp
@@ -46,7 +50,6 @@ list(APPEND objects
 if(ENABLE_LCAO)
   list(APPEND objects
       elecstate_lcao.cpp
-      module_pot/H_TDDFT_pw.cpp
       module_dm/init_dm.cpp
       module_dm/density_matrix.cpp
       module_dm/density_matrix_io.cpp