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sunliang98sunliang98
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1. Rename potential.h (class Potential) as pauli_potential.h (class PauliPotential).
2. Replace si.gga.psp used by 902_OF_KE_CPN5 with si.lda.lps.
1 parent 8487708 commit 3b9876d

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+31
-1641
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8 files changed

+31
-1641
lines changed

‎source/module_hamilt_pw/hamilt_ofdft/ml_tools/CMakeLists.txt

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -21,7 +21,7 @@ else()
2121
endif()
2222
include_directories(${libnpy_SOURCE_DIR}/include)
2323

24-
add_executable(nnof main.cpp data.cpp nn_of.cpp grid.cpp input.cpp kernel.cpp potential.cpp train.cpp)
24+
add_executable(nnof main.cpp data.cpp nn_of.cpp grid.cpp input.cpp kernel.cpp pauli_potential.cpp train.cpp)
2525
target_link_libraries(nnof "${TORCH_LIBRARIES}")
2626
set_property(TARGET nnof PROPERTY CXX_STANDARD 14)
2727

‎source/module_hamilt_pw/hamilt_ofdft/ml_tools/potential.cpp renamed to ‎source/module_hamilt_pw/hamilt_ofdft/ml_tools/pauli_potential.cpp

Lines changed: 23 additions & 23 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
1-
#include "./potential.h"
1+
#include "./pauli_potential.h"
22

3-
void Potential::init(const Input &input,
3+
void PauliPotential::init(const Input &input,
44
const int ninput,
55
const std::vector<std::string> &descriptor_type,
66
const std::vector<int> &kernel_index)
@@ -64,7 +64,7 @@ void Potential::init(const Input &input,
6464
this->ml_tanhq_nl = this->descriptor2index["tanhq_nl"].size() > 0;
6565
}
6666

67-
torch::Tensor Potential::get_potential(const int istru,
67+
torch::Tensor PauliPotential::get_potential(const int istru,
6868
const Data &data,
6969
const torch::Tensor &F,
7070
const torch::Tensor &gradient,
@@ -175,31 +175,31 @@ torch::Tensor Potential::get_potential(const int istru,
175175
return potential;
176176
}
177177

178-
torch::Tensor Potential::potGammaTerm(const torch::Tensor &gamma, const torch::Tensor &gradient)
178+
torch::Tensor PauliPotential::potGammaTerm(const torch::Tensor &gamma, const torch::Tensor &gradient)
179179
{
180180
// std::cout << "potGammaTerm" << std::endl;
181181
return 1. / 3. * gamma
182182
* gradient.index({"...", this->descriptor2index["gamma"][0]})
183183
.reshape({this->fftdim, this->fftdim, this->fftdim});
184184
}
185185

186-
torch::Tensor Potential::potPTerm1(const torch::Tensor &p, const torch::Tensor &gradient)
186+
torch::Tensor PauliPotential::potPTerm1(const torch::Tensor &p, const torch::Tensor &gradient)
187187
{
188188
// std::cout << "potPTerm1" << std::endl;
189189
return -8. / 3. * p
190190
* gradient.index({"...", this->descriptor2index["p"][0]})
191191
.reshape({this->fftdim, this->fftdim, this->fftdim});
192192
}
193193

194-
torch::Tensor Potential::potQTerm1(const torch::Tensor &q, const torch::Tensor &gradient)
194+
torch::Tensor PauliPotential::potQTerm1(const torch::Tensor &q, const torch::Tensor &gradient)
195195
{
196196
// std::cout << "potQTerm1" << std::endl;
197197
return -5. / 3. * q
198198
* gradient.index({"...", this->descriptor2index["q"][0]})
199199
.reshape({this->fftdim, this->fftdim, this->fftdim});
200200
}
201201

202-
torch::Tensor Potential::potGammanlTerm(const torch::Tensor &rho,
202+
torch::Tensor PauliPotential::potGammanlTerm(const torch::Tensor &rho,
203203
const torch::Tensor &gamma,
204204
const Kernel *kernels,
205205
// const torch::Tensor &kernel,
@@ -222,7 +222,7 @@ torch::Tensor Potential::potGammanlTerm(const torch::Tensor &rho,
222222
return result;
223223
}
224224

225-
torch::Tensor Potential::potPPnlTerm(const torch::Tensor &rho,
225+
torch::Tensor PauliPotential::potPPnlTerm(const torch::Tensor &rho,
226226
const torch::Tensor &nablaRho,
227227
const torch::Tensor &p,
228228
const Kernel *kernels,
@@ -268,7 +268,7 @@ torch::Tensor Potential::potPPnlTerm(const torch::Tensor &rho,
268268
return result;
269269
}
270270

271-
torch::Tensor Potential::potQQnlTerm(const torch::Tensor &rho,
271+
torch::Tensor PauliPotential::potQQnlTerm(const torch::Tensor &rho,
272272
const torch::Tensor &q,
273273
const Kernel *kernels,
274274
// const torch::Tensor &kernel,
@@ -307,7 +307,7 @@ torch::Tensor Potential::potQQnlTerm(const torch::Tensor &rho,
307307
return result;
308308
}
309309

310-
torch::Tensor Potential::potXiTerm1(const torch::Tensor &rho, const std::vector<torch::Tensor> &xi, const torch::Tensor &gradient)
310+
torch::Tensor PauliPotential::potXiTerm1(const torch::Tensor &rho, const std::vector<torch::Tensor> &xi, const torch::Tensor &gradient)
311311
{
312312
torch::Tensor result = torch::zeros_like(rho);
313313
for (int ik = 0; ik < this->descriptor2kernel["xi"].size(); ++ik)
@@ -321,7 +321,7 @@ torch::Tensor Potential::potXiTerm1(const torch::Tensor &rho, const std::vector<
321321
return result;
322322
}
323323

324-
torch::Tensor Potential::potTanhxiTerm1(const torch::Tensor &rho,
324+
torch::Tensor PauliPotential::potTanhxiTerm1(const torch::Tensor &rho,
325325
const std::vector<torch::Tensor> &xi,
326326
const std::vector<torch::Tensor> &tanhxi,
327327
const torch::Tensor &gradient)
@@ -337,7 +337,7 @@ torch::Tensor Potential::potTanhxiTerm1(const torch::Tensor &rho,
337337
return result;
338338
}
339339

340-
torch::Tensor Potential::potTanhpTerm1(const torch::Tensor &p,
340+
torch::Tensor PauliPotential::potTanhpTerm1(const torch::Tensor &p,
341341
const torch::Tensor &tanhp,
342342
const torch::Tensor &gradient)
343343
{
@@ -346,7 +346,7 @@ torch::Tensor Potential::potTanhpTerm1(const torch::Tensor &p,
346346
.reshape({this->fftdim, this->fftdim, this->fftdim});
347347
}
348348

349-
torch::Tensor Potential::potTanhqTerm1(const torch::Tensor &q,
349+
torch::Tensor PauliPotential::potTanhqTerm1(const torch::Tensor &q,
350350
const torch::Tensor &tanhq,
351351
const torch::Tensor &gradient)
352352
{
@@ -355,7 +355,7 @@ torch::Tensor Potential::potTanhqTerm1(const torch::Tensor &q,
355355
.reshape({this->fftdim, this->fftdim, this->fftdim});
356356
}
357357

358-
torch::Tensor Potential::potXinlTerm(const torch::Tensor &rho,
358+
torch::Tensor PauliPotential::potXinlTerm(const torch::Tensor &rho,
359359
const Kernel *kernels,
360360
// const torch::Tensor &kernel,
361361
const torch::Tensor &tauTF,
@@ -376,7 +376,7 @@ torch::Tensor Potential::potXinlTerm(const torch::Tensor &rho,
376376
return result;
377377
}
378378

379-
torch::Tensor Potential::potTanhxinlTerm(const torch::Tensor &rho,
379+
torch::Tensor PauliPotential::potTanhxinlTerm(const torch::Tensor &rho,
380380
const std::vector<torch::Tensor> &tanhxi,
381381
const Kernel *kernels,
382382
// const torch::Tensor &kernel,
@@ -399,7 +399,7 @@ torch::Tensor Potential::potTanhxinlTerm(const torch::Tensor &rho,
399399
return result;
400400
}
401401

402-
torch::Tensor Potential::potTanhxi_nlTerm(const torch::Tensor &rho,
402+
torch::Tensor PauliPotential::potTanhxi_nlTerm(const torch::Tensor &rho,
403403
const std::vector<torch::Tensor> &xi,
404404
const std::vector<torch::Tensor> &tanhxi,
405405
const Kernel *kernels,
@@ -428,7 +428,7 @@ torch::Tensor Potential::potTanhxi_nlTerm(const torch::Tensor &rho,
428428
return result;
429429
}
430430

431-
torch::Tensor Potential::potTanhpTanh_pnlTerm(const torch::Tensor &rho,
431+
torch::Tensor PauliPotential::potTanhpTanh_pnlTerm(const torch::Tensor &rho,
432432
const torch::Tensor &nablaRho,
433433
const torch::Tensor &p,
434434
const torch::Tensor &tanhp,
@@ -473,7 +473,7 @@ torch::Tensor Potential::potTanhpTanh_pnlTerm(const torch::Tensor &rho,
473473
return result;
474474
}
475475

476-
torch::Tensor Potential::potTanhqTanh_qnlTerm(const torch::Tensor &rho,
476+
torch::Tensor PauliPotential::potTanhqTanh_qnlTerm(const torch::Tensor &rho,
477477
const torch::Tensor &q,
478478
const torch::Tensor &tanhq,
479479
const std::vector<torch::Tensor> &tanh_qnl,
@@ -513,7 +513,7 @@ torch::Tensor Potential::potTanhqTanh_qnlTerm(const torch::Tensor &rho,
513513
return result;
514514
}
515515

516-
torch::Tensor Potential::potTanhpTanhp_nlTerm(const torch::Tensor &rho,
516+
torch::Tensor PauliPotential::potTanhpTanhp_nlTerm(const torch::Tensor &rho,
517517
const torch::Tensor &nablaRho,
518518
const torch::Tensor &p,
519519
const torch::Tensor &tanhp,
@@ -557,7 +557,7 @@ torch::Tensor Potential::potTanhpTanhp_nlTerm(const torch::Tensor &rho,
557557
return result;
558558
}
559559

560-
torch::Tensor Potential::potTanhqTanhq_nlTerm(const torch::Tensor &rho,
560+
torch::Tensor PauliPotential::potTanhqTanhq_nlTerm(const torch::Tensor &rho,
561561
const torch::Tensor &q,
562562
const torch::Tensor &tanhq,
563563
const Kernel *kernels,
@@ -596,7 +596,7 @@ torch::Tensor Potential::potTanhqTanhq_nlTerm(const torch::Tensor &rho,
596596
return result;
597597
}
598598

599-
torch::Tensor Potential::divergence(const torch::Tensor &input, const std::vector<torch::Tensor> &grid)
599+
torch::Tensor PauliPotential::divergence(const torch::Tensor &input, const std::vector<torch::Tensor> &grid)
600600
{
601601
torch::Tensor result = torch::zeros_like(input[0]);
602602
// torch::Tensor img = torch::tensor({1.0j});
@@ -611,12 +611,12 @@ torch::Tensor Potential::divergence(const torch::Tensor &input, const std::vecto
611611
return result;
612612
}
613613

614-
torch::Tensor Potential::Laplacian(const torch::Tensor &input, const torch::Tensor &gg)
614+
torch::Tensor PauliPotential::Laplacian(const torch::Tensor &input, const torch::Tensor &gg)
615615
{
616616
return torch::real(torch::fft::ifftn(torch::fft::fftn(input) * -gg));
617617
}
618618

619-
torch::Tensor Potential::dtanh(const torch::Tensor &tanhx, const double chi)
619+
torch::Tensor PauliPotential::dtanh(const torch::Tensor &tanhx, const double chi)
620620
{
621621
return (torch::ones_like(tanhx) - tanhx * tanhx) * chi;
622622
// return (1. - tanhx * tanhx) * chi;

‎source/module_hamilt_pw/hamilt_ofdft/ml_tools/potential.h renamed to ‎source/module_hamilt_pw/hamilt_ofdft/ml_tools/pauli_potential.h

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -7,7 +7,7 @@
77
#include "./kernel.h"
88
#include "./grid.h"
99

10-
class Potential{
10+
class PauliPotential{
1111

1212
public:
1313
void init(const Input &input, const int ninput, const std::vector<std::string> &descriptor_type, const std::vector<int> &kernel_index);

‎source/module_hamilt_pw/hamilt_ofdft/ml_tools/train.h

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -6,7 +6,7 @@
66
#include "./input.h"
77
#include "./kernel.h"
88
#include "./nn_of.h"
9-
#include "./potential.h"
9+
#include "./pauli_potential.h"
1010

1111
#include <torch/torch.h>
1212

@@ -22,7 +22,7 @@ class Train
2222
Grid grid_vali;
2323
Kernel *kernel_train = nullptr;
2424
Kernel *kernel_vali = nullptr;
25-
Potential potential;
25+
PauliPotential potential;
2626
//----------- training set -----------
2727
Data data_train;
2828
double *train_volume = nullptr;

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