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enable output_energy_qp and output_Wc_Rf_mat (unshrinked) in task=g0w0/g0w0_gand #5

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Merged
AroundPeking merged 4 commits into from
Jan 12, 2026
Merged

enable output_energy_qp and output_Wc_Rf_mat (unshrinked) in task=g0w0/g0w0_gand #5

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f79e5c0
1. enable output_energy_qp and out Wc when task=g0w0
Fisherd99 Dec 17, 2025
18135fd
feat: support output_energy_qp and output_Wc_Rf_mat(unshrinked) in ta…
Fisherd99 Dec 26, 2025
458b93f
add `band_continue` for task=g0w0_band.
Fisherd99 Jan 7, 2026
39e31fa
Hermitize the diagonal blocks of W(q, iw) then output W(R, iw)
Fisherd99 Jan 11, 2026
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49 changes: 24 additions & 25 deletions driver/driver_utils.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -48,30 +48,27 @@ std::vector<double> interpolate_dielec_func(int option, const std::vector<double
{
int n_basis, n_states, n_spin;

std::string file_abacus = driver_params.input_dir + "pyatb_librpa_df/velocity_matrix";
// std::string file_aims = driver_params.input_dir + "moment_KS_spin_01_kpt_000001.dat";
std::string file_aims = driver_params.input_dir + "mommat_ks_kpt_000001.dat";
std::string file_abacus = driver_params.input_dir + "velocity_matrix";
std::string file_aims = driver_params.input_dir + "moment_KS_spin_01_kpt_000001.dat";
ifstream infile_abacus;
ifstream infile_aims;
infile_abacus.open(file_abacus);
infile_aims.open(file_aims);
if (infile_abacus.is_open())
{
read_scf_occ_eigenvalues(driver_params.input_dir + "pyatb_librpa_df/band_out",
pyatb_meanfield);
read_eigenvector(driver_params.input_dir + "pyatb_librpa_df/", pyatb_meanfield);
// read_scf_occ_eigenvalues(driver_params.input_dir + "pyatb_librpa_df/band_out",
// pyatb_meanfield);
// read_eigenvector(driver_params.input_dir + "pyatb_librpa_df/", pyatb_meanfield);

read_velocity(file_abacus, pyatb_meanfield);
int flag;
std::vector<Vector3_Order<double>> kfrac_band =
read_band_kpath_info(driver_params.input_dir + "pyatb_librpa_df/k_path_info",
n_basis, n_states, n_spin, flag);
if (Params::use_soc)
{
assert(n_basis % 2 == 0 && "Error: nbasis is not even when SOC!");
n_basis = n_basis / 2;
}
df_headwing.set(pyatb_meanfield, kfrac_band, frequencies_target, n_basis, n_states,
read_velocity(file_abacus, meanfield);
n_basis = meanfield.get_n_aos();
n_states = meanfield.get_n_bands();
n_spin = meanfield.get_n_spins();
// int flag;
// std::vector<Vector3_Order<double>> kfrac_band =
// read_band_kpath_info(driver_params.input_dir + "pyatb_librpa_df/k_path_info",
// n_basis, n_states, n_spin, flag);
df_headwing.set(meanfield, kfrac_list, frequencies_target, n_basis, n_states,
n_spin);
}
else if (infile_aims.is_open())
Expand Down Expand Up @@ -104,21 +101,23 @@ std::vector<double> interpolate_dielec_func(int option, const std::vector<double
{
int n_basis, n_states, n_spin;

std::string file_abacus = driver_params.input_dir + "pyatb_librpa_df/velocity_matrix";
// std::string file_aims = driver_params.input_dir + "moment_KS_spin_01_kpt_000001.dat";
std::string file_aims = driver_params.input_dir + "mommat_ks_kpt_000001.dat";
std::string file_abacus = driver_params.input_dir + "velocity_matrix";
std::string file_aims = driver_params.input_dir + "moment_KS_spin_01_kpt_000001.dat";
ifstream infile_abacus;
ifstream infile_aims;
infile_abacus.open(file_abacus);
infile_aims.open(file_aims);
if (infile_abacus.is_open())
{
read_velocity(file_abacus, meanfield);
int flag;
std::vector<Vector3_Order<double>> kfrac_band =
read_band_kpath_info(driver_params.input_dir + "pyatb_librpa_df/k_path_info",
n_basis, n_states, n_spin, flag);
df_headwing.set(meanfield, kfrac_band, frequencies_target, n_basis, n_states,
n_basis = meanfield.get_n_aos();
n_states = meanfield.get_n_bands();
n_spin = meanfield.get_n_spins();
// int flag;
// std::vector<Vector3_Order<double>> kfrac_band =
// read_band_kpath_info(driver_params.input_dir + "pyatb_librpa_df/k_path_info",
// n_basis, n_states, n_spin, flag);
df_headwing.set(meanfield, kfrac_list, frequencies_target, n_basis, n_states,
n_spin);
}
else if (infile_aims.is_open())
Expand Down
4 changes: 4 additions & 0 deletions driver/inputfile.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -189,6 +189,10 @@ void parse_inputfile_to_params(const std::string &fn)
parser.parse_bool("replace_w_head", Params::replace_w_head, true, flag);
parser.parse_int("option_dielect_func", Params::option_dielect_func, 2, flag);

parser.parse_bool("band_continue", Params::band_continue, false, flag);

parser.parse_int("output_Wc_Rf_mat", Params::output_Wc_Rf_mat, false, flag);
parser.parse_bool("output_energy_qp", Params::output_energy_qp, false, flag);
parser.parse_bool("output_gw_sigc_mat", Params::output_gw_sigc_mat, false, flag);
parser.parse_bool("output_gw_sigc_mat_rt", Params::output_gw_sigc_mat_rt, false, flag);
parser.parse_bool("output_gw_sigc_mat_rf", Params::output_gw_sigc_mat_rf, false, flag);
Expand Down
31 changes: 31 additions & 0 deletions driver/task_gw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -408,6 +408,37 @@ void task_g0w0(std::map<Vector3_Order<double>, ComplexMatrix> &sinvS)
printf("CBM: k-point %4d: (%.5f, %.5f, %.5f) \n", ik_cond + 1, k_cond.x, k_cond.y,
k_cond.z);
lib_printf("Bandgap(eV): %12.7f \n", bandgap);

if (Params::output_energy_qp) {
std::ofstream ofs("energy_qp");
ofs << " state occ_num e_gs(Ha) e_qp(Ha)"<<std::endl;
ofs << banner << std::endl;
for (int i_spin = 0; i_spin < meanfield.get_n_spins(); i_spin++)
{
for (int i_kpoint = 0; i_kpoint < meanfield.get_n_kpoints(); i_kpoint++)
{
const auto &k = kfrac_list[i_kpoint];
ofs << " K_point " << i_kpoint + 1 << " :" << std::setw(10) << std::setprecision(7)
<< k.x << std::setw(10) << k.y << std::setw(10) << k.z << std::setw(10)
<<" Spin " << i_spin + 1 << std::endl;
ofs << banner << std::endl;
for (int i_state = 0; i_state < meanfield.get_n_bands(); i_state++)
{
const auto &occ_state =
meanfield.get_weight()[i_spin](i_kpoint, i_state) * meanfield.get_n_kpoints();
const auto &eks_state =
meanfield.get_eigenvals()[i_spin](i_kpoint, i_state);
const auto &eqp = e_qp_all[i_spin][i_kpoint][i_state];
ofs << std::setw(7) << i_state + 1 << std::setw(10) << std::setprecision(5)
<< occ_state << std::setw(18) << std::setprecision(10) << eks_state
<< std::setw(18) << std::setprecision(10) << eqp << std::endl;
}
ofs << banner << std::endl;
ofs << std::endl;
}
}
ofs.close();
}
}
Profiler::stop("g0w0_solve_qpe");
}
Expand Down
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