Skip to content

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

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
mohanchen merged 8 commits into from
Aug 5, 2026
Merged

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

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
8 commits
Select commit Hold shift + click to select a range
6d93dc9
Feature: Add supersine electric fields and refactor RT-TDDFT field ha…
AsTonyshment Aug 3, 2026
74a8818
Fix PW compile error
AsTonyshment Aug 3, 2026
4ebd995
Refactor and centralize RT-TDDFT vector-potential I/O
AsTonyshment Aug 4, 2026
c32b524
Rename supersine parameters to td_supsine
AsTonyshment Aug 4, 2026
43f037b
Initialize expression parsing variables in read_input_tool.h
AsTonyshment Aug 4, 2026
81766f3
Remove Potential double-grid global PARAM dependency
AsTonyshment Aug 4, 2026
8207806
Split time-dependent field classes by responsibility
AsTonyshment Aug 4, 2026
090d7da
Harden RT-TDDFT tests and field I/O
AsTonyshment Aug 4, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
256 changes: 172 additions & 84 deletions docs/advanced/input_files/input-main.md
View file
Open in desktop

Large diffs are not rendered by default.

276 changes: 167 additions & 109 deletions docs/parameters.yaml
View file
Open in desktop

Large diffs are not rendered by default.

3 changes: 3 additions & 0 deletions source/Makefile.Objects
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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:\
Expand Down Expand Up @@ -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\
Expand Down
173 changes: 78 additions & 95 deletions source/source_esolver/esolver_ks_lcao_tddft.cpp
View file
Open in desktop

Large diffs are not rendered by default.

16 changes: 10 additions & 6 deletions source/source_esolver/esolver_ks_lcao_tddft.h
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
{

Expand All @@ -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;

Expand Down Expand Up @@ -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);
};
Expand Down
5 changes: 4 additions & 1 deletion source/source_estate/CMakeLists.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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
Expand All @@ -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
Expand Down
Loading
Loading