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Fix: Fix several bugs in KEDF get_energy functions #7169

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Merged
mohanchen merged 5 commits into from
Mar 29, 2026
Merged

Fix: Fix several bugs in KEDF get_energy functions #7169

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4cc8ebe
Fix: Fix the get_energy function of several KEDFs
sunliang98 Mar 28, 2026
94c35da
Fix: Fix generate_descriptor
sunliang98 Mar 28, 2026
d1966e5
Apply suggestions from code review
mohanchen Mar 28, 2026
fc41548
Merge branch 'develop' into fix_ofdft
mohanchen Mar 28, 2026
71c9ffb
Merge branch 'develop' into fix_ofdft
mohanchen Mar 28, 2026
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4 changes: 3 additions & 1 deletion source/source_estate/module_pot/pot_ml_exx.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -65,8 +65,10 @@ void ML_EXX::set_para(const Input_para& inp, const UnitCell* ucell_in, const Mod
if (this->descriptor_type[i] == "gamma") feg_inpt[i] = 1.;
}

if (PARAM.inp.of_ml_feg == 1)
if (PARAM.inp.of_ml_feg == 1)
{
this->feg_net_F = torch::softplus(this->nn->forward(feg_inpt)).to(this->device_CPU).contiguous().data_ptr<double>()[0];
}
else
{
this->feg_net_F = this->nn->forward(feg_inpt).to(this->device_CPU).contiguous().data_ptr<double>()[0];
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2 changes: 1 addition & 1 deletion source/source_io/module_ml/write_mlkedf_descriptors.cpp
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Expand Up @@ -171,7 +171,7 @@ void Write_MLKEDF_Descriptors::generate_descriptor(

// p
this->cal_tool->getP(prho, pw_rho, nablaRho, container);
npy::SaveArrayAsNumpy("p.npy", false, 1, cshape, container);
npy::SaveArrayAsNumpy(out_dir + "/p.npy", false, 1, cshape, container);

for (int ik = 0; ik < this->cal_tool->nkernel; ++ik)
{
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2 changes: 1 addition & 1 deletion source/source_pw/module_ofdft/kedf_lkt.cpp
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Expand Up @@ -52,7 +52,7 @@ double KEDF_LKT::get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rh
}
delete[] nabla_rho;

return energy;
return this->lkt_energy;
}

/**
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4 changes: 3 additions & 1 deletion source/source_pw/module_ofdft/kedf_ml.cpp
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Expand Up @@ -87,8 +87,10 @@ void KEDF_ML::set_para(
if (this->descriptor_type[i] == "gamma") feg_inpt[i] = 1.;
}

if (PARAM.inp.of_ml_feg == 1)
if (PARAM.inp.of_ml_feg == 1)
{
this->feg_net_F = torch::softplus(this->nn->forward(feg_inpt)).to(this->device_CPU).contiguous().data_ptr<double>()[0];
}
else
{
this->feg_net_F = this->nn->forward(feg_inpt).to(this->device_CPU).contiguous().data_ptr<double>()[0];
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2 changes: 1 addition & 1 deletion source/source_pw/module_ofdft/kedf_tf.cpp
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Expand Up @@ -43,7 +43,7 @@ double KEDF_TF::get_energy(const double* const* prho)
}
this->tf_energy = energy;
Parallel_Reduce::reduce_all(this->tf_energy);
return energy;
return this->tf_energy;
}

/**
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2 changes: 1 addition & 1 deletion source/source_pw/module_ofdft/kedf_vw.cpp
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Expand Up @@ -69,7 +69,7 @@ double KEDF_vW::get_energy(double** pphi, ModulePW::PW_Basis* pw_rho)
delete[] tempPhi;
delete[] LapPhi;

return energy;
return this->vw_energy;
}

/**
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2 changes: 1 addition & 1 deletion source/source_pw/module_ofdft/kedf_wt.cpp
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Expand Up @@ -110,7 +110,7 @@ double KEDF_WT::get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rho
}
delete[] kernelRhoBeta;

return energy;
return this->wt_energy;
}

/**
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2 changes: 1 addition & 1 deletion source/source_pw/module_ofdft/kedf_xwm.cpp
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Expand Up @@ -103,7 +103,7 @@ double KEDF_XWM::get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rh
delete[] w1Rho5_6;
delete[] w2Rho5_6;

return energy;
return this->xwm_energy;
}

/**
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