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Fix bugs #346

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Merged
amcadmus merged 3 commits into from
Feb 2, 2021
Merged

Fix bugs #346

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22f99a6
change 0 -> 0.0 when providing a float variable
Jan 20, 2021
0d5f7e9
Merge remote-tracking branch 'upstream/api' into api
Feb 2, 2021
ede4eab
fix bug of std::std::
Feb 2, 2021
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22 changes: 11 additions & 11 deletions deepmd/loss/ener.py
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Original file line number Diff line number Diff line change
Expand Up @@ -15,12 +15,12 @@ def __init__ (self,
limit_pref_e : float = 1.00,
start_pref_f : float = 1000,
limit_pref_f : float = 1.00,
start_pref_v : float = 0,
limit_pref_v : float = 0,
start_pref_ae : float = 0,
limit_pref_ae : float = 0,
start_pref_pf : float = 0,
limit_pref_pf : float = 0,
start_pref_v : float = 0.0,
limit_pref_v : float = 0.0,
start_pref_ae : float = 0.0,
limit_pref_ae : float = 0.0,
start_pref_pf : float = 0.0,
limit_pref_pf : float = 0.0,
relative_f : float = None
) -> None:
self.starter_learning_rate = starter_learning_rate
Expand All @@ -35,11 +35,11 @@ def __init__ (self,
self.start_pref_pf = start_pref_pf
self.limit_pref_pf = limit_pref_pf
self.relative_f = relative_f
self.has_e = (self.start_pref_e != 0 or self.limit_pref_e != 0)
self.has_f = (self.start_pref_f != 0 or self.limit_pref_f != 0)
self.has_v = (self.start_pref_v != 0 or self.limit_pref_v != 0)
self.has_ae = (self.start_pref_ae != 0 or self.limit_pref_ae != 0)
self.has_pf = (self.start_pref_pf != 0 or self.limit_pref_pf != 0)
self.has_e = (self.start_pref_e != 0.0 or self.limit_pref_e != 0.0)
self.has_f = (self.start_pref_f != 0.0 or self.limit_pref_f != 0.0)
self.has_v = (self.start_pref_v != 0.0 or self.limit_pref_v != 0.0)
self.has_ae = (self.start_pref_ae != 0.0 or self.limit_pref_ae != 0.0)
self.has_pf = (self.start_pref_pf != 0.0 or self.limit_pref_pf != 0.0)
# data required
add_data_requirement('energy', 1, atomic=False, must=False, high_prec=True)
add_data_requirement('force', 3, atomic=True, must=False, high_prec=False)
Expand Down
12 changes: 6 additions & 6 deletions source/op/descrpt_se_a_multi_device.cc
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Expand Up @@ -207,16 +207,16 @@ class DescrptSeAOp : public OpKernel {
float rcut_a;
float rcut_r;
float rcut_r_smth;
std::std::vector<int32> sel_r;
std::std::vector<int32> sel_a;
std::std::vector<int> sec_a;
std::std::vector<int> sec_r;
std::vector<int32> sel_r;
std::vector<int32> sel_a;
std::vector<int> sec_a;
std::vector<int> sec_r;
int ndescrpt, ndescrpt_a, ndescrpt_r;
int nnei, nnei_a, nnei_r, nloc, nall, max_nbor_size;
bool fill_nei_a;

//private func
void cum_sum (std::std::vector<int> & sec, const std::std::vector<int32> & n_sel) const {
void cum_sum (std::vector<int> & sec, const std::vector<int32> & n_sel) const {
sec.resize (n_sel.size() + 1);
sec[0] = 0;
for (int ii = 1; ii < sec.size(); ++ii) {
Expand Down Expand Up @@ -292,4 +292,4 @@ REGISTER_KERNEL_BUILDER(
DescrptSeAOp<GPUDevice, T>);
REGISTER_GPU(float);
REGISTER_GPU(double);
#endif // GOOGLE_CUDA
#endif // GOOGLE_CUDA
12 changes: 6 additions & 6 deletions source/op/descrpt_se_r_multi_device.cc
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Expand Up @@ -196,15 +196,15 @@ class DescrptSeROp : public OpKernel {
private:
float rcut;
float rcut_smth;
std::std::vector<int32> sel;
std::std::vector<int32> sel_null;
std::std::vector<int> sec;
std::std::vector<int> sec_null;
std::vector<int32> sel;
std::vector<int32> sel_null;
std::vector<int> sec;
std::vector<int> sec_null;
int nnei, ndescrpt, nloc, nall;
bool fill_nei_a;

//private func
void cum_sum (std::std::vector<int> & sec, const std::std::vector<int32> & n_sel) const {
void cum_sum (std::vector<int> & sec, const std::vector<int32> & n_sel) const {
sec.resize (n_sel.size() + 1);
sec[0] = 0;
for (int ii = 1; ii < sec.size(); ++ii) {
Expand Down Expand Up @@ -281,4 +281,4 @@ REGISTER_KERNEL_BUILDER(
DescrptSeROp<GPUDevice, T>);
REGISTER_GPU(float);
REGISTER_GPU(double);
#endif // GOOGLE_CUDA
#endif // GOOGLE_CUDA