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pre-commit-ci-lite[bot]pre-commit-ci-lite[bot]
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[pre-commit.ci lite] apply automatic fixes
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2 files changed

+64
-32
lines changed

2 files changed

+64
-32
lines changed

‎source/module_hamilt_pw/hamilt_ofdft/kedf_ml_pot.cpp‎

Lines changed: 6 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -257,7 +257,8 @@ void KEDF_ML::potPPnlTerm(const double * const *prho, ModulePW::PW_Basis *pw_rho
257257
rPPnlTerm[ir] += result[ir];
258258
}
259259

260-
for (int i = 0; i < 3; ++i) delete[] tempP[i];
260+
for (int i = 0; i < 3; ++i) { delete[] tempP[i];
261+
}
261262
delete[] tempP;
262263
}
263264

@@ -361,7 +362,8 @@ void KEDF_ML::potTanhpTanh_pnlTerm(const double * const *prho, ModulePW::PW_Basi
361362
{
362363
rTanhpTanh_pnlTerm[ir] += result[ir];
363364
}
364-
for (int i = 0; i < 3; ++i) delete[] tempP[i];
365+
for (int i = 0; i < 3; ++i) { delete[] tempP[i];
366+
}
365367
delete[] tempP;
366368
}
367369

@@ -468,7 +470,8 @@ void KEDF_ML::potTanhpTanhp_nlTerm(const double * const *prho, ModulePW::PW_Basi
468470
{
469471
rTanhpTanhp_nlTerm[ir] += result[ir];
470472
}
471-
for (int i = 0; i < 3; ++i) delete[] tempP[i];
473+
for (int i = 0; i < 3; ++i) { delete[] tempP[i];
474+
}
472475
delete[] tempP;
473476
}
474477

‎source/module_hamilt_pw/hamilt_ofdft/ml_tools/potential.cpp‎

Lines changed: 58 additions & 29 deletions
Original file line numberDiff line numberDiff line change
@@ -76,48 +76,61 @@ torch::Tensor Potential::get_potential(const int istru,
7676
torch::Tensor potential = 5. / 3. * F;
7777

7878
// semi-local potential terms
79-
if (this->ml_gamma)
79+
if (this->ml_gamma) {
8080
potential += this->potGammaTerm(data.gamma[istru], gradient);
81-
if (this->ml_p)
81+
}
82+
if (this->ml_p) {
8283
potential += this->potPTerm1(data.p[istru], gradient);
83-
if (this->ml_q)
84+
}
85+
if (this->ml_q) {
8486
potential += this->potQTerm1(data.q[istru], gradient);
85-
if (this->ml_xi)
87+
}
88+
if (this->ml_xi) {
8689
potential += this->potXiTerm1(data.rho[istru], data.xi, gradient);
87-
if (this->ml_tanhxi)
90+
}
91+
if (this->ml_tanhxi) {
8892
potential += this->potTanhxiTerm1(data.rho[istru], data.xi, data.tanhxi, gradient);
89-
if (this->ml_tanhp)
93+
}
94+
if (this->ml_tanhp) {
9095
potential += this->potTanhpTerm1(data.p[istru], data.tanhp[istru], gradient);
91-
if (this->ml_tanhq)
96+
}
97+
if (this->ml_tanhq) {
9298
potential += this->potTanhqTerm1(data.q[istru], data.tanhq[istru], gradient);
99+
}
93100
potential *= data.tau_tf[istru] / data.rho[istru];
94101

95102
// non-local potential terms
96-
if (this->ml_gammanl)
103+
if (this->ml_gammanl) {
97104
potential += this->potGammanlTerm(data.rho[istru], data.gamma[istru], kernels, data.tau_tf[istru], gradient);
98-
if (this->ml_p || this->ml_pnl)
105+
}
106+
if (this->ml_p || this->ml_pnl) {
99107
potential += this->potPPnlTerm(data.rho[istru],
100108
data.nablaRho[istru],
101109
data.p[istru],
102110
kernels,
103111
data.tau_tf[istru],
104112
gradient,
105113
grid.fft_grid[istru]);
106-
if (this->ml_q || this->ml_qnl)
114+
}
115+
if (this->ml_q || this->ml_qnl) {
107116
potential += this->potQQnlTerm(data.rho[istru],
108117
data.q[istru],
109118
kernels,
110119
data.tau_tf[istru],
111120
gradient,
112121
grid.fft_gg[istru]);
113-
if (this->ml_xi)
122+
}
123+
if (this->ml_xi) {
114124
potential += this->potXinlTerm(data.rho[istru], kernels, data.tau_tf[istru], gradient);
115-
if (this->ml_tanhxi)
125+
}
126+
if (this->ml_tanhxi) {
116127
potential += this->potTanhxinlTerm(data.rho[istru], data.tanhxi, kernels, data.tau_tf[istru], gradient);
117-
if (this->ml_tanhxi_nl)
128+
}
129+
if (this->ml_tanhxi_nl) {
118130
potential
119131
+= this->potTanhxi_nlTerm(data.rho[istru], data.xi, data.tanhxi, kernels, data.tau_tf[istru], gradient);
120-
if ((this->ml_tanhp || this->ml_tanhp_nl) && !this->ml_tanh_pnl)
132+
}
133+
if ((this->ml_tanhp || this->ml_tanhp_nl) && !this->ml_tanh_pnl) {
121134
potential += this->potTanhpTanhp_nlTerm(data.rho[istru],
122135
data.nablaRho[istru],
123136
data.p[istru],
@@ -126,15 +139,17 @@ torch::Tensor Potential::get_potential(const int istru,
126139
data.tau_tf[istru],
127140
gradient,
128141
grid.fft_grid[istru]);
129-
if ((this->ml_tanhq || this->ml_tanhq_nl) && !this->ml_tanh_qnl)
142+
}
143+
if ((this->ml_tanhq || this->ml_tanhq_nl) && !this->ml_tanh_qnl) {
130144
potential += this->potTanhqTanhq_nlTerm(data.rho[istru],
131145
data.q[istru],
132146
data.tanhq[istru],
133147
kernels,
134148
data.tau_tf[istru],
135149
gradient,
136150
grid.fft_gg[istru]);
137-
if (this->ml_tanh_pnl)
151+
}
152+
if (this->ml_tanh_pnl) {
138153
potential += this->potTanhpTanh_pnlTerm(data.rho[istru],
139154
data.nablaRho[istru],
140155
data.p[istru],
@@ -144,7 +159,8 @@ torch::Tensor Potential::get_potential(const int istru,
144159
data.tau_tf[istru],
145160
gradient,
146161
grid.fft_grid[istru]);
147-
if (this->ml_tanh_qnl)
162+
}
163+
if (this->ml_tanh_qnl) {
148164
potential += this->potTanhqTanh_qnlTerm(data.rho[istru],
149165
data.q[istru],
150166
data.tanhq[istru],
@@ -153,6 +169,7 @@ torch::Tensor Potential::get_potential(const int istru,
153169
data.tau_tf[istru],
154170
gradient,
155171
grid.fft_gg[istru]);
172+
}
156173

157174
// Input::print("get potential done");
158175
return potential;
@@ -235,14 +252,16 @@ torch::Tensor Potential::potPPnlTerm(const torch::Tensor &rho,
235252
.reshape({this->fftdim, this->fftdim, this->fftdim})
236253
* nablaRho[i] / rho * /*Ha to Ry*/ 2.
237254
: torch::zeros_like(nablaRho[i]);
238-
if (this->ml_pnl)
255+
if (this->ml_pnl) {
239256
temp[i] += -this->pqcoef * 2. * nablaRho[i] / torch::pow(rho, 8. / 3.) * dFdpnl_nl;
257+
}
240258
}
241259
// std::cout << torch::slice(temp[0][0][0], 0, 0, 10);
242260
torch::Tensor result = this->divergence(temp, grid);
243261

244-
if (this->ml_pnl)
262+
if (this->ml_pnl) {
245263
result += -8. / 3. * p / rho * dFdpnl_nl;
264+
}
246265
// std::cout << torch::slice(result[0][0], 0, 20) << std::endl;
247266

248267
// std::cout << "potPPnlTerm done" << std::endl;
@@ -275,12 +294,14 @@ torch::Tensor Potential::potQQnlTerm(const torch::Tensor &rho,
275294
.reshape({this->fftdim, this->fftdim, this->fftdim})
276295
* /*Ha2Ry*/ 2.
277296
: torch::zeros_like(q);
278-
if (this->ml_qnl)
297+
if (this->ml_qnl) {
279298
temp += this->pqcoef / torch::pow(rho, 5. / 3.) * dFdqnl_nl;
299+
}
280300
torch::Tensor result = this->Laplacian(temp, gg);
281301

282-
if (this->ml_qnl)
302+
if (this->ml_qnl) {
283303
result += -5. / 3. * q / rho * dFdqnl_nl;
304+
}
284305

285306
// std::cout << "potQQnlTerm done" << std::endl;
286307
return result;
@@ -439,13 +460,15 @@ torch::Tensor Potential::potTanhpTanh_pnlTerm(const torch::Tensor &rho,
439460
.reshape({this->fftdim, this->fftdim, this->fftdim})
440461
* this->dtanh(tanhp, this->chi_p) * nablaRho[i] / rho * /*Ha to Ry*/ 2.
441462
: torch::zeros_like(nablaRho[i]);
442-
if (this->ml_tanh_pnl)
463+
if (this->ml_tanh_pnl) {
443464
temp[i] += -this->pqcoef * 2. * nablaRho[i] / torch::pow(rho, 8. / 3.) * dFdpnl_nl;
465+
}
444466
}
445467
torch::Tensor result = this->divergence(temp, grid);
446468

447-
if (this->ml_tanh_pnl)
469+
if (this->ml_tanh_pnl) {
448470
result += -8. / 3. * p / rho * dFdpnl_nl;
471+
}
449472

450473
return result;
451474
}
@@ -478,12 +501,14 @@ torch::Tensor Potential::potTanhqTanh_qnlTerm(const torch::Tensor &rho,
478501
.reshape({this->fftdim, this->fftdim, this->fftdim})
479502
* this->dtanh(tanhq, this->chi_q) * /*Ha2Ry*/ 2.
480503
: torch::zeros_like(q);
481-
if (this->ml_tanh_qnl)
504+
if (this->ml_tanh_qnl) {
482505
temp += this->pqcoef / torch::pow(rho, 5. / 3.) * dFdqnl_nl;
506+
}
483507
torch::Tensor result = this->Laplacian(temp, gg);
484508

485-
if (this->ml_tanh_qnl)
509+
if (this->ml_tanh_qnl) {
486510
result += -5. / 3. * q / rho * dFdqnl_nl;
511+
}
487512

488513
return result;
489514
}
@@ -519,13 +544,15 @@ torch::Tensor Potential::potTanhpTanhp_nlTerm(const torch::Tensor &rho,
519544
.reshape({this->fftdim, this->fftdim, this->fftdim})
520545
* this->dtanh(tanhp, this->chi_p) * nablaRho[i] / rho * /*Ha to Ry*/ 2.
521546
: torch::zeros_like(nablaRho[i]);
522-
if (this->ml_tanhp_nl)
547+
if (this->ml_tanhp_nl) {
523548
temp[i] += -this->pqcoef * 2. * nablaRho[i] / torch::pow(rho, 8. / 3.) * dFdpnl_nl;
549+
}
524550
}
525551
torch::Tensor result = this->divergence(temp, grid);
526552

527-
if (this->ml_tanhp_nl)
553+
if (this->ml_tanhp_nl) {
528554
result += -8. / 3. * p / rho * dFdpnl_nl;
555+
}
529556

530557
return result;
531558
}
@@ -557,12 +584,14 @@ torch::Tensor Potential::potTanhqTanhq_nlTerm(const torch::Tensor &rho,
557584
.reshape({this->fftdim, this->fftdim, this->fftdim})
558585
* this->dtanh(tanhq, this->chi_q) * /*Ha2Ry*/ 2.
559586
: torch::zeros_like(q);
560-
if (this->ml_tanhq_nl)
587+
if (this->ml_tanhq_nl) {
561588
temp += this->pqcoef / torch::pow(rho, 5. / 3.) * dFdqnl_nl;
589+
}
562590
torch::Tensor result = this->Laplacian(temp, gg);
563591

564-
if (this->ml_tanhq_nl)
592+
if (this->ml_tanhq_nl) {
565593
result += -5. / 3. * q / rho * dFdqnl_nl;
594+
}
566595

567596
return result;
568597
}

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