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feat(pt): support fparam/aparam in C++ DeepPot #3358

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merged 13 commits into from
Feb 29, 2024
Merged

feat(pt): support fparam/aparam in C++ DeepPot #3358

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91cc6db
feat(pt): support fparam/aparam in C++ DeepPot
njzjz Feb 28, 2024
a22ebea
fix typo
njzjz Feb 28, 2024
e8d2a9d
fix typo
njzjz Feb 28, 2024
318cb4f
fix warning
njzjz Feb 28, 2024
62400f4
fix error
njzjz Feb 28, 2024
fe841fa
revert ntypes
njzjz Feb 28, 2024
441d8c6
rename tests
njzjz Feb 28, 2024
e4c43ac
fix shape
njzjz Feb 28, 2024
6e83531
EPSILON
njzjz Feb 28, 2024
5ca4410
update model
njzjz Feb 28, 2024
3c36cd8
fix missing args
njzjz Feb 28, 2024
a2c6d00
Merge branch 'devel' into ptcc-fparam-aparam
njzjz Feb 28, 2024
a1c2c8f
add comment
njzjz Feb 28, 2024
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12 changes: 6 additions & 6 deletions source/api_cc/include/DeepPotPT.h
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Original file line number Diff line number Diff line change
Expand Up @@ -69,9 +69,9 @@ class DeepPotPT : public DeepPotBase {
std::vector<VALUETYPE>& atom_virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box);
// const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
// const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
const std::vector<VALUETYPE>& box,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
/**
* @brief Evaluate the energy, force, virial, atomic energy, and atomic virial
*by using this DP.
Expand Down Expand Up @@ -108,9 +108,9 @@ class DeepPotPT : public DeepPotBase {
const std::vector<VALUETYPE>& box,
// const int nghost,
const InputNlist& lmp_list,
const int& ago);
// const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
// const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
const int& ago,
const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
/**
* @brief Evaluate the energy, force, and virial with the mixed type
*by using this DP.
Expand Down
74 changes: 58 additions & 16 deletions source/api_cc/src/DeepPotPT.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -62,9 +62,9 @@ void DeepPotPT::init(const std::string& model,
rcut = static_cast<double>(rcut_);
ntypes = 0;
ntypes_spin = 0;
dfparam = 0;
daparam = 0;
aparam_nall = false;
dfparam = module.run_method("get_dim_fparam").toInt();
daparam = module.run_method("get_dim_aparam").toInt();
aparam_nall = module.run_method("is_aparam_nall").toBool();
inited = true;
}
DeepPotPT::~DeepPotPT() {}
Expand All @@ -79,7 +79,9 @@ void DeepPotPT::compute(ENERGYVTYPE& ener,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box,
const InputNlist& lmp_list,
const int& ago) {
const int& ago,
const std::vector<VALUETYPE>& fparam,
const std::vector<VALUETYPE>& aparam) {
torch::Device device(torch::kCUDA, gpu_id);
if (!gpu_enabled) {
device = torch::Device(torch::kCPU);
Expand Down Expand Up @@ -109,11 +111,27 @@ void DeepPotPT::compute(ENERGYVTYPE& ener,
firstneigh_tensor = firstneigh.to(torch::kInt64).to(device);
bool do_atom_virial_tensor = true;
c10::optional<torch::Tensor> optional_tensor;
c10::optional<torch::Tensor> fparam_tensor;
if (!fparam.empty()) {
fparam_tensor =
torch::from_blob(const_cast<VALUETYPE*>(fparam.data()),
{1, static_cast<long int>(fparam.size())}, options)
.to(device);
}
c10::optional<torch::Tensor> aparam_tensor;
if (!aparam.empty()) {
aparam_tensor =
torch::from_blob(const_cast<VALUETYPE*>(aparam.data()),
{1, lmp_list.inum,
static_cast<long int>(aparam.size()) / lmp_list.inum},
options)
.to(device);
}
c10::Dict<c10::IValue, c10::IValue> outputs =
module
.run_method("forward_lower", coord_wrapped_Tensor, atype_Tensor,
firstneigh_tensor, optional_tensor, optional_tensor,
optional_tensor, do_atom_virial_tensor)
firstneigh_tensor, optional_tensor, fparam_tensor,
aparam_tensor, do_atom_virial_tensor)
.toGenericDict();
c10::IValue energy_ = outputs.at("energy");
c10::IValue force_ = outputs.at("extended_force");
Expand Down Expand Up @@ -156,7 +174,9 @@ template void DeepPotPT::compute<double, std::vector<ENERGYTYPE>>(
const std::vector<int>& atype,
const std::vector<double>& box,
const InputNlist& lmp_list,
const int& ago);
const int& ago,
const std::vector<double>& fparam,
const std::vector<double>& aparam);
template void DeepPotPT::compute<float, std::vector<ENERGYTYPE>>(
std::vector<ENERGYTYPE>& ener,
std::vector<float>& force,
Expand All @@ -167,7 +187,9 @@ template void DeepPotPT::compute<float, std::vector<ENERGYTYPE>>(
const std::vector<int>& atype,
const std::vector<float>& box,
const InputNlist& lmp_list,
const int& ago);
const int& ago,
const std::vector<float>& fparam,
const std::vector<float>& aparam);
template <typename VALUETYPE, typename ENERGYVTYPE>
void DeepPotPT::compute(ENERGYVTYPE& ener,
std::vector<VALUETYPE>& force,
Expand All @@ -176,7 +198,9 @@ void DeepPotPT::compute(ENERGYVTYPE& ener,
std::vector<VALUETYPE>& atom_virial,
const std::vector<VALUETYPE>& coord,
const std::vector<int>& atype,
const std::vector<VALUETYPE>& box) {
const std::vector<VALUETYPE>& box,
const std::vector<VALUETYPE>& fparam,
const std::vector<VALUETYPE>& aparam) {
torch::Device device(torch::kCUDA, gpu_id);
if (!gpu_enabled) {
device = torch::Device(torch::kCPU);
Expand Down Expand Up @@ -207,8 +231,21 @@ void DeepPotPT::compute(ENERGYVTYPE& ener,
}
inputs.push_back(box_Tensor);
c10::optional<torch::Tensor> fparam_tensor;
if (!fparam.empty()) {
fparam_tensor =
torch::from_blob(const_cast<VALUETYPE*>(fparam.data()),
{1, static_cast<long int>(fparam.size())}, options)
.to(device);
}
inputs.push_back(fparam_tensor);
c10::optional<torch::Tensor> aparam_tensor;
if (!aparam.empty()) {
aparam_tensor =
torch::from_blob(
const_cast<VALUETYPE*>(aparam.data()),
{1, natoms, static_cast<long int>(aparam.size()) / natoms}, options)
.to(device);
}
inputs.push_back(aparam_tensor);
bool do_atom_virial_tensor = true;
inputs.push_back(do_atom_virial_tensor);
Expand Down Expand Up @@ -253,7 +290,9 @@ template void DeepPotPT::compute<double, std::vector<ENERGYTYPE>>(
std::vector<double>& atom_virial,
const std::vector<double>& coord,
const std::vector<int>& atype,
const std::vector<double>& box);
const std::vector<double>& box,
const std::vector<double>& fparam,
const std::vector<double>& aparam);
template void DeepPotPT::compute<float, std::vector<ENERGYTYPE>>(
std::vector<ENERGYTYPE>& ener,
std::vector<float>& force,
Expand All @@ -262,7 +301,9 @@ template void DeepPotPT::compute<float, std::vector<ENERGYTYPE>>(
std::vector<float>& atom_virial,
const std::vector<float>& coord,
const std::vector<int>& atype,
const std::vector<float>& box);
const std::vector<float>& box,
const std::vector<float>& fparam,
const std::vector<float>& aparam);
void DeepPotPT::get_type_map(std::string& type_map) {
auto ret = module.run_method("get_type_map").toList();
for (const torch::IValue& element : ret) {
Expand All @@ -282,7 +323,8 @@ void DeepPotPT::computew(std::vector<double>& ener,
const std::vector<double>& box,
const std::vector<double>& fparam,
const std::vector<double>& aparam) {
compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box);
compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box,
fparam, aparam);
}
void DeepPotPT::computew(std::vector<double>& ener,
std::vector<float>& force,
Expand All @@ -294,7 +336,8 @@ void DeepPotPT::computew(std::vector<double>& ener,
const std::vector<float>& box,
const std::vector<float>& fparam,
const std::vector<float>& aparam) {
compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box);
compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box,
fparam, aparam);
}
void DeepPotPT::computew(std::vector<double>& ener,
std::vector<double>& force,
Expand All @@ -309,9 +352,8 @@ void DeepPotPT::computew(std::vector<double>& ener,
const int& ago,
const std::vector<double>& fparam,
const std::vector<double>& aparam) {
// TODO: atomic compute unsupported
compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box,
inlist, ago);
inlist, ago, fparam, aparam);
}
void DeepPotPT::computew(std::vector<double>& ener,
std::vector<float>& force,
Expand All @@ -327,7 +369,7 @@ void DeepPotPT::computew(std::vector<double>& ener,
const std::vector<float>& fparam,
const std::vector<float>& aparam) {
compute(ener, force, virial, atom_energy, atom_virial, coord, atype, box,
inlist, ago);
inlist, ago, fparam, aparam);
}
void DeepPotPT::computew_mixed_type(std::vector<double>& ener,
std::vector<double>& force,
Expand Down
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