Skip to content

Refactor: change the readin directory of deepks_projdm.dat #6673

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
merged 3 commits into from
Nov 4, 2025
Merged

Refactor: change the readin directory of deepks_projdm.dat #6673

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
cc8055b
Fix a bug.
ErjieWu Nov 3, 2025
4db39e9
Move deepks_projdm.dat out from OUT.autotest/.
ErjieWu Nov 3, 2025
82abd16
Add a input shape check for DeePKS model.
ErjieWu Nov 3, 2025
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
10 changes: 9 additions & 1 deletion source/source_lcao/module_deepks/deepks_basic.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -197,7 +197,15 @@ void DeePKS_domain::cal_edelta_gedm(const int nat,
// input_dim:(natom, des_per_atom)
inputs.push_back(torch::cat(descriptor, 0).reshape({1, nat, des_per_atom}));
std::vector<torch::Tensor> ec;
ec.push_back(model_deepks.forward(inputs).toTensor()); // Hartree
try
{
ec.push_back(model_deepks.forward(inputs).toTensor()); // Hartree
}
catch (const c10::Error& e)
{
ModuleBase::WARNING_QUIT("DeePKS_domain::cal_edelta_gedm", "Please check whether the input shape required by model file matches the descriptor!");
throw;
}
E_delta = ec[0].item<double>() * 2; // Ry; *2 is for Hartree to Ry

// cal gedm
Expand Down
2 changes: 1 addition & 1 deletion source/source_lcao/module_deepks/deepks_pdm.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -37,7 +37,7 @@ void DeePKS_domain::read_pdm(bool read_pdm_file,
{
if (read_pdm_file && !init_pdm) // for DeePKS NSCF calculation
{
const std::string file_projdm = PARAM.globalv.global_out_dir + "deepks_projdm.dat";
const std::string file_projdm = PARAM.globalv.global_readin_dir + "deepks_projdm.dat";
std::ifstream ifs(file_projdm.c_str());

if (!ifs)
Expand Down
4 changes: 2 additions & 2 deletions source/source_lcao/spar_hsr.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -92,8 +92,8 @@ void sparse_format::cal_HSR(const UnitCell& ucell,
// cal_STN_R_sparse(current_spin, sparse_thr);
if (nspin == 1 || nspin == 2)
{
hamilt::HamiltLCAO<std::complex<double>, double>* p_ham_lcao
= dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(p_ham);
hamilt::HamiltLCAO<TK, double>* p_ham_lcao
= dynamic_cast<hamilt::HamiltLCAO<TK, double>*>(p_ham);

HS_Arrays.all_R_coor = get_R_range(*(p_ham_lcao->getHR()));

Expand Down
4 changes: 2 additions & 2 deletions source/source_lcao/spar_st.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -28,8 +28,8 @@ void sparse_format::cal_SR(
// cal_STN_R_sparse(current_spin, sparse_thr);
if (nspin == 1 || nspin == 2)
{
hamilt::HamiltLCAO<std::complex<double>, double>* p_ham_lcao
= dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(p_ham);
hamilt::HamiltLCAO<TK, double>* p_ham_lcao
= dynamic_cast<hamilt::HamiltLCAO<TK, double>*>(p_ham);
const int cspin = 0;
sparse_format::cal_HContainer<double>(pv, sparse_thr, *(p_ham_lcao->getSR()), SR_sparse);
}
Expand Down
0 ...eepks_nscf/OUT.autotest/deepks_projdm.dat → ...S/102_NO_GO_deepks_nscf/deepks_projdm.dat
View file
Open in desktop
File renamed without changes.
0 ...eepks_nscf/OUT.autotest/deepks_projdm.dat → ...S/102_NO_KP_deepks_nscf/deepks_projdm.dat
View file
Open in desktop
File renamed without changes.
Loading