Update the output of OFDFT, particularly for the ML part #7383
There are no files selected for viewing
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -361,7 +361,8 @@ void ModuleIO::ctrl_runner_pw(UnitCell& ucell, | |
| inp.of_ml_yukawa_alpha, | ||
| inp.of_ml_kernel_file, | ||
| ucell.omega, | ||
| pw_rho, | ||
| GlobalV::ofs_running); | ||
|
|
||
| write_mlkedf_desc.generateTrainData_KS(PARAM.globalv.global_mlkedf_descriptor_dir, | ||
| stp.template get_psi_t<T, Device>(), | ||
|
|
||
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -19,7 +19,8 @@ void Cal_MLKEDF_Descriptors::set_para( | |
| const std::vector<double> &yukawa_alpha, | ||
| const std::vector<std::string> &kernel_file, | ||
| const double &omega, | ||
| const ModulePW::PW_Basis *pw_rho, | ||
| std::ostream& ofs_running | ||
| ) | ||
| { | ||
| this->nx = nx; | ||
|
|
@@ -34,7 +35,7 @@ void Cal_MLKEDF_Descriptors::set_para( | |
| this->kernel_scaling = kernel_scaling; | ||
| this->yukawa_alpha = yukawa_alpha; | ||
| this->kernel_file = kernel_file; | ||
| ofs_running << "nkernel = " << nkernel << std::endl; | ||
|
|
||
| if (PARAM.inp.of_wt_rho0 != 0) | ||
| { | ||
|
|
||
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -38,7 +38,8 @@ class Cal_MLKEDF_Descriptors | |
| const std::vector<double> &yukawa_alpha, | ||
| const std::vector<std::string> &kernel_file, | ||
| const double &omega, | ||
| const ModulePW::PW_Basis *pw_rho, | ||
| std::ostream& ofs_running); | ||
| // get input parameters | ||
| void getGamma(const double * const *prho, std::vector<double> &rgamma); | ||
| void getP(const double * const *prho, const ModulePW::PW_Basis *pw_rho, std::vector<std::vector<double>> &pnablaRho, std::vector<double> &rp); | ||
|
|
||
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -109,12 +109,40 @@ void KEDF_Manager::init( | |
| { | ||
| if (this->ml_ == nullptr) | ||
| this->ml_ = new KEDF_ML(); | ||
| this->ml_->set_para( | ||
| pw_rho->nrxx, | ||
| dV, | ||
| nelec, | ||
| inp.of_tf_weight, | ||
| inp.of_vw_weight, | ||
| inp.of_ml_chi_p, | ||
| inp.of_ml_chi_q, | ||
| inp.of_ml_chi_xi, | ||
| inp.of_ml_chi_pnl, | ||
| inp.of_ml_chi_qnl, | ||
| inp.of_ml_nkernel, | ||
| inp.of_ml_kernel, | ||
| inp.of_ml_kernel_scaling, | ||
| inp.of_ml_yukawa_alpha, | ||
| inp.of_ml_kernel_file, | ||
| inp.of_ml_gamma, | ||
| inp.of_ml_p, | ||
| inp.of_ml_q, | ||
| inp.of_ml_tanhp, | ||
| inp.of_ml_tanhq, | ||
| inp.of_ml_gammanl, | ||
| inp.of_ml_pnl, | ||
| inp.of_ml_qnl, | ||
| inp.of_ml_xi, | ||
| inp.of_ml_tanhxi, | ||
| inp.of_ml_tanhxi_nl, | ||
| inp.of_ml_tanh_pnl, | ||
| inp.of_ml_tanh_qnl, | ||
| inp.of_ml_tanhp_nl, | ||
| inp.of_ml_tanhq_nl, | ||
| inp.of_ml_device, | ||
| pw_rho, | ||
| GlobalV::ofs_running); | ||
| } | ||
| #endif | ||
| } | ||
|
|
@@ -239,8 +267,8 @@ double KEDF_Manager::get_energy() const | |
| kinetic_energy += this->ml_->ml_energy; | ||
| if (this->ml_->ml_energy >= this->tf_->tf_energy) | ||
| { | ||
| GlobalV::ofs_running << "WARNING: ML >= TF" << std::endl; | ||
| GlobalV::ofs_running << "ML Term = " << this->ml_->ml_energy << " Ry, TF Term = " << this->tf_->tf_energy << " Ry." << std::endl; | ||
| } | ||
| } | ||
| #endif | ||
|
|
||
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change | ||||
|---|---|---|---|---|---|---|
|
|
@@ -38,14 +38,15 @@ void KEDF_ML::set_para( | |||||
| const std::vector<int> &of_ml_tanhp_nl, | ||||||
| const std::vector<int> &of_ml_tanhq_nl, | ||||||
| const std::string device_inpt, | ||||||
| ModulePW::PW_Basis *pw_rho, | ||||||
| std::ostream& ofs_running | ||||||
| ) | ||||||
| { | ||||||
| torch::set_default_dtype(caffe2::TypeMeta::fromScalarType(torch::kDouble)); | ||||||
| auto output = torch::get_default_dtype(); | ||||||
| ofs_running << " Default type: " << output << std::endl; | ||||||
|
Collaborator
There was a problem hiding this comment. Same inconsistent leading space as in
Suggested change
|
||||||
|
|
||||||
| this->set_device(device_inpt, ofs_running); | ||||||
|
|
||||||
| this->nx = nx; | ||||||
| this->nx_tot = nx; | ||||||
|
|
@@ -68,17 +69,18 @@ void KEDF_ML::set_para( | |||||
| of_ml_tanh_pnl, | ||||||
| of_ml_tanh_qnl, | ||||||
| of_ml_tanhp_nl, | ||||||
| of_ml_tanhq_nl, | ||||||
| ofs_running); | ||||||
|
|
||||||
| ofs_running << "ninput = " << ninput << std::endl; | ||||||
|
|
||||||
| if (PARAM.inp.of_kinetic == "ml") | ||||||
| { | ||||||
| int nnode = 100; | ||||||
| int nlayer = 3; | ||||||
| this->nn = std::make_shared<NN_OFImpl>(this->nx, 0, this->ninput, nnode, nlayer, this->device, ofs_running); | ||||||
| torch::load(this->nn, "net.pt", this->device_type); | ||||||
| ofs_running << "load net done" << std::endl; | ||||||
| if (PARAM.inp.of_ml_feg != 0) | ||||||
| { | ||||||
| torch::Tensor feg_inpt = torch::zeros(this->ninput, this->device_type); | ||||||
|
|
@@ -96,7 +98,7 @@ void KEDF_ML::set_para( | |||||
| this->feg_net_F = this->nn->forward(feg_inpt).to(this->device_CPU).contiguous().data_ptr<double>()[0]; | ||||||
| } | ||||||
|
|
||||||
| ofs_running << "feg_net_F = " << this->feg_net_F << std::endl; | ||||||
| } | ||||||
| } | ||||||
|
|
||||||
|
|
@@ -111,7 +113,7 @@ void KEDF_ML::set_para( | |||||
| this->chi_qnl = chi_qnl; | ||||||
|
|
||||||
| this->cal_tool->set_para(nx, nelec, tf_weight, vw_weight, chi_p, chi_q, | ||||||
| chi_xi, chi_pnl, chi_qnl, nkernel, kernel_type, kernel_scaling, yukawa_alpha, kernel_file, this->dV * pw_rho->nxyz, pw_rho, ofs_running); | ||||||
| } | ||||||
| } | ||||||
|
|
||||||
|
|
||||||
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -47,7 +47,8 @@ class KEDF_ML : public ML_Base | |
| const std::vector<int> &of_ml_tanhp_nl, | ||
| const std::vector<int> &of_ml_tanhq_nl, | ||
| const std::string device_inpt, | ||
| ModulePW::PW_Basis *pw_rho, | ||
| std::ostream& ofs_running); | ||
|
|
||
| double get_energy(const double * const * prho, ModulePW::PW_Basis *pw_rho); | ||
| // double get_energy_density(const double * const *prho, int is, int ir, ModulePW::PW_Basis *pw_rho); | ||
|
|
@@ -78,7 +79,8 @@ class KEDF_ML : public ML_Base | |
| const std::vector<int> &of_ml_tanh_pnl, | ||
| const std::vector<int> &of_ml_tanh_qnl, | ||
| const std::vector<int> &of_ml_tanhp_nl, | ||
| const std::vector<int> &of_ml_tanhq_nl, | ||
| std::ostream& ofs_running | ||
| ); | ||
| }; | ||
|
|
||
|
|
||
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -38,7 +38,8 @@ void KEDF_ML::init_data( | |
| const std::vector<int> &of_ml_tanh_pnl, | ||
| const std::vector<int> &of_ml_tanh_qnl, | ||
| const std::vector<int> &of_ml_tanhp_nl, | ||
| const std::vector<int> &of_ml_tanhq_nl, | ||
| std::ostream& ofs_running | ||
| ) | ||
| { | ||
|
|
||
|
|
@@ -152,8 +153,8 @@ void KEDF_ML::init_data( | |
| this->descriptor2kernel[descriptor_type[i]].push_back(kernel_index[i]); | ||
| this->descriptor2index[descriptor_type[i]].push_back(i); | ||
| } | ||
| ofs_running << "descriptor2index " << descriptor2index << std::endl; | ||
| ofs_running << "descriptor2kernel " << descriptor2kernel << std::endl; | ||
|
|
||
| this->ml_gamma = this->descriptor2index["gamma"].size() > 0; | ||
| this->ml_p = this->descriptor2index["p"].size() > 0; | ||
|
|
||
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change | ||||
|---|---|---|---|---|---|---|
|
|
@@ -10,24 +10,24 @@ ML_Base::~ML_Base() | |||||
| if (this->cal_tool) delete this->cal_tool; | ||||||
| } | ||||||
|
|
||||||
| void ML_Base::set_device(const std::string& device_inpt, std::ostream& ofs_running) | ||||||
| { | ||||||
| if (device_inpt == "cpu") | ||||||
| { | ||||||
| ofs_running << "------------------- Running Neural Network on CPU -------------------" << std::endl; | ||||||
| this->device_type = torch::kCPU; | ||||||
| } | ||||||
| else if (device_inpt == "gpu") | ||||||
| { | ||||||
| if (torch::cuda::cudnn_is_available()) | ||||||
| { | ||||||
| ofs_running << "------------------- Running Neural Network on GPU -------------------" << std::endl; | ||||||
| this->device_type = torch::kCUDA; | ||||||
| } | ||||||
| else | ||||||
| { | ||||||
|
Collaborator
There was a problem hiding this comment. Typo: "unaviable" should be "unavailable". Since you're already touching this line, it would be a good opportunity to fix it.
Suggested change
|
||||||
| ofs_running << "--------------- Warning: GPU is unaviable ---------------" << std::endl; | ||||||
| ofs_running << "------------------- Running Neural Network on CPU -------------------" << std::endl; | ||||||
| this->device_type = torch::kCPU; | ||||||
| } | ||||||
| } | ||||||
|
|
||||||
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -20,7 +20,7 @@ class ML_Base | |
| ~ML_Base(); | ||
|
|
||
| // Common Interface | ||
| void set_device(const std::string& device_inpt, std::ostream& ofs_running); | ||
|
|
||
| // Tools | ||
| void loadVector(std::string filename, std::vector<double> &data); | ||
|
|
||
Oops, something went wrong.
Oops, something went wrong.
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
There's an inconsistent leading space before
Default type:that was not present in the originalstd::coutversion. Other messages in this same file (e.g.,"ninput = ...","load net done","feg_net_F = ...") do not have this leading space.