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abacus_fixer
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style(dfpt): reformat module_dfpt C++ sources with clang-format
Apply the repository .clang-format (Microsoft/Allman style) to all C++ sources and tests under source/source_pw/module_dfpt so that opening braces sit on their own line, parameters are aligned, and tabs are replaced by 4 spaces. Pure mechanical refactor; no logic change. Verified by: make -j 30 (module_dfpt + abacus_basic_para, 0 errors).
1 parent 94c4bc5 commit fa95038

30 files changed

Lines changed: 2335 additions & 1607 deletions

‎source/source_pw/module_dfpt/dfpt_hamilt_shift.cpp‎

Lines changed: 92 additions & 51 deletions
Original file line numberDiff line numberDiff line change
@@ -19,23 +19,22 @@
1919
#include <complex>
2020
#include <vector>
2121

22-
namespace ModuleDFPT {
22+
namespace ModuleDFPT
23+
{
2324

2425
DFPT_HamiltShift::DFPT_HamiltShift(const UnitCell& ucell,
2526
ModulePW::PW_Basis* pw_rho,
2627
ModulePW::PW_Basis_K* pw_wfc,
2728
const std::vector<double>& veff_r,
2829
const DFPT_Pert* pert)
29-
: ucell_(&ucell),
30-
pw_rho_(pw_rho),
31-
pw_wfc_(pw_wfc),
32-
pert_(pert),
33-
veff_r_(veff_r),
34-
tpiba2_(ucell.tpiba2),
35-
nrxx_(pw_rho != nullptr ? pw_rho->nrxx : 0) {
36-
for (int it = 0; it < ucell_->ntype; ++it) {
30+
: ucell_(&ucell), pw_rho_(pw_rho), pw_wfc_(pw_wfc), pert_(pert), veff_r_(veff_r), tpiba2_(ucell.tpiba2),
31+
nrxx_(pw_rho != nullptr ? pw_rho->nrxx : 0)
32+
{
33+
for (int it = 0; it < ucell_->ntype; ++it)
34+
{
3735
const pseudo& ncpp = ucell_->atoms[it].ncpp;
38-
if (ncpp.tvanp || ncpp.has_so) {
36+
if (ncpp.tvanp || ncpp.has_so)
37+
{
3938
ModuleBase::WARNING_QUIT("DFPT_HamiltShift",
4039
"the shifted Sternheimer operator is implemented for "
4140
"normal-conserving separable pseudopotentials only.");
@@ -45,10 +44,13 @@ DFPT_HamiltShift::DFPT_HamiltShift(const UnitCell& ucell,
4544
std::vector<int> ib;
4645
std::vector<int> m;
4746
int mu = 0;
48-
for (int ibeta = 0; ibeta < ncpp.nbeta; ++ibeta) {
47+
for (int ibeta = 0; ibeta < ncpp.nbeta; ++ibeta)
48+
{
4949
const int l = ncpp.lll[ibeta];
50-
for (int im = 0; im < 2 * l + 1; ++im) {
51-
if (mu < ncpp.nh) {
50+
for (int im = 0; im < 2 * l + 1; ++im)
51+
{
52+
if (mu < ncpp.nh)
53+
{
5254
ib.push_back(ibeta);
5355
m.push_back(im);
5456
}
@@ -60,29 +62,36 @@ DFPT_HamiltShift::DFPT_HamiltShift(const UnitCell& ucell,
6062
}
6163
}
6264

63-
DFPT_HamiltShift::~DFPT_HamiltShift() {}
65+
DFPT_HamiltShift::~DFPT_HamiltShift()
66+
{
67+
}
6468

65-
void DFPT_HamiltShift::set_context(const ModuleBase::Vector3<double>& q_cart, int k_idx) {
69+
void DFPT_HamiltShift::set_context(const ModuleBase::Vector3<double>& q_cart, int k_idx)
70+
{
6671
kq_.init(pw_wfc_, pw_rho_, q_cart, k_idx);
6772
ik_cache_ = k_idx;
6873
const int npw = kq_.get_npwk();
6974

7075
// k+q G index -> charge-grid G index (both bases share the FFT cell)
7176
kq2rho_.assign(npw, -1);
72-
for (int igl = 0; igl < npw; ++igl) {
77+
for (int igl = 0; igl < npw; ++igl)
78+
{
7379
kq2rho_[igl] = kq_.get_ig_rho(igl);
7480
}
7581

7682
// cache the beta projectors of every atom on the k+q list
7783
std::vector<ModuleBase::Vector3<double>> gk(npw);
78-
for (int igl = 0; igl < npw; ++igl) {
84+
for (int igl = 0; igl < npw; ++igl)
85+
{
7986
gk[igl] = kq_.get_gpluskq(igl);
8087
}
8188
vkb_cache_.assign(ucell_->nat, std::vector<std::vector<std::complex<double>>>());
82-
for (int iat = 0; iat < ucell_->nat; ++iat) {
89+
for (int iat = 0; iat < ucell_->nat; ++iat)
90+
{
8391
const int it = ucell_->iat2it[iat];
8492
const int ia = ucell_->iat2ia[iat];
85-
if (ucell_->atoms[it].ncpp.nh == 0) {
93+
if (ucell_->atoms[it].ncpp.nh == 0)
94+
{
8695
continue;
8796
}
8897
pert_->build_vkb(it, ia, gk, vkb_cache_[iat]);
@@ -92,120 +101,152 @@ void DFPT_HamiltShift::set_context(const ModuleBase::Vector3<double>& q_cart, in
92101
x_r_.assign(nrxx_, std::complex<double>(0.0, 0.0));
93102
}
94103

95-
void DFPT_HamiltShift::set_shift(double shift) {
104+
void DFPT_HamiltShift::set_shift(double shift)
105+
{
96106
shift_ = shift;
97107
}
98108

99-
int DFPT_HamiltShift::dimension() const {
109+
int DFPT_HamiltShift::dimension() const
110+
{
100111
return kq_.get_npwk();
101112
}
102113

103-
void DFPT_HamiltShift::apply(const std::complex<double>* x, std::complex<double>* y) const {
114+
void DFPT_HamiltShift::apply(const std::complex<double>* x, std::complex<double>* y) const
115+
{
104116
const int npw = kq_.get_npwk();
105-
if (npw <= 0 || x == nullptr || y == nullptr) {
117+
if (npw <= 0 || x == nullptr || y == nullptr)
118+
{
106119
return;
107120
}
108121
// kinetic part minus the eigenvalue shift
109-
for (int igl = 0; igl < npw; ++igl) {
122+
for (int igl = 0; igl < npw; ++igl)
123+
{
110124
y[igl] = (tpiba2_ * kq_.get_gk2(igl) - shift_) * x[igl];
111125
}
112126
// local effective potential: phase-free FFT convolution on the shared
113127
// grid (the k+q Bloch phases cancel in the product, real_space_dv conv.)
114128
std::fill(x_recip_.begin(), x_recip_.end(), std::complex<double>(0.0, 0.0));
115-
for (int igl = 0; igl < npw; ++igl) {
116-
if (kq2rho_[igl] >= 0) {
129+
for (int igl = 0; igl < npw; ++igl)
130+
{
131+
if (kq2rho_[igl] >= 0)
132+
{
117133
x_recip_[kq2rho_[igl]] = x[igl];
118134
}
119135
}
120136
pw_rho_->recip2real(x_recip_.data(), x_r_.data());
121-
for (int ir = 0; ir < nrxx_; ++ir) {
137+
for (int ir = 0; ir < nrxx_; ++ir)
138+
{
122139
x_r_[ir] *= veff_r_[ir];
123140
}
124141
pw_rho_->real2recip(x_r_.data(), x_recip_.data());
125-
for (int igl = 0; igl < npw; ++igl) {
126-
if (kq2rho_[igl] >= 0) {
142+
for (int igl = 0; igl < npw; ++igl)
143+
{
144+
if (kq2rho_[igl] >= 0)
145+
{
127146
y[igl] += x_recip_[kq2rho_[igl]];
128147
}
129148
}
130149
// nonlocal part with the cached k+q projectors
131-
for (int iat = 0; iat < ucell_->nat; ++iat) {
150+
for (int iat = 0; iat < ucell_->nat; ++iat)
151+
{
132152
const int it = ucell_->iat2it[iat];
133153
const int nh = ucell_->atoms[it].ncpp.nh;
134-
if (nh == 0) {
154+
if (nh == 0)
155+
{
135156
continue;
136157
}
137158
const std::vector<std::vector<std::complex<double>>>& vkb = vkb_cache_[iat];
138159
becp_.assign(nh, std::complex<double>(0.0, 0.0));
139-
for (int mu = 0; mu < nh; ++mu) {
140-
for (int igl = 0; igl < npw; ++igl) {
160+
for (int mu = 0; mu < nh; ++mu)
161+
{
162+
for (int igl = 0; igl < npw; ++igl)
163+
{
141164
becp_[mu] += std::conj(vkb[mu][igl]) * x[igl];
142165
}
143166
}
144167
dbecp_.assign(nh, std::complex<double>(0.0, 0.0));
145-
for (int mu = 0; mu < nh; ++mu) {
146-
for (int nu = 0; nu < nh; ++nu) {
147-
if (mu_m_[it][mu] != mu_m_[it][nu]) {
168+
for (int mu = 0; mu < nh; ++mu)
169+
{
170+
for (int nu = 0; nu < nh; ++nu)
171+
{
172+
if (mu_m_[it][mu] != mu_m_[it][nu])
173+
{
148174
continue;
149175
}
150176
dbecp_[mu] += ucell_->atoms[it].ncpp.dion(mu_ib_[it][mu], mu_ib_[it][nu]) * becp_[nu];
151177
}
152178
}
153-
for (int mu = 0; mu < nh; ++mu) {
154-
for (int igl = 0; igl < npw; ++igl) {
179+
for (int mu = 0; mu < nh; ++mu)
180+
{
181+
for (int igl = 0; igl < npw; ++igl)
182+
{
155183
y[igl] += vkb[mu][igl] * dbecp_[mu];
156184
}
157185
}
158186
}
159187
}
160188

161-
double DFPT_HamiltShift::debug_t_vnl(const std::vector<std::complex<double>>& x) const {
189+
double DFPT_HamiltShift::debug_t_vnl(const std::vector<std::complex<double>>& x) const
190+
{
162191
const int npw = kq_.get_npwk();
163192
double ekin = 0.0;
164-
for (int igl = 0; igl < npw; ++igl) {
193+
for (int igl = 0; igl < npw; ++igl)
194+
{
165195
ekin += tpiba2_ * kq_.get_gk2(igl) * std::norm(x[igl]);
166196
}
167197
double vnl = 0.0;
168-
for (int iat = 0; iat < ucell_->nat; ++iat) {
198+
for (int iat = 0; iat < ucell_->nat; ++iat)
199+
{
169200
const int it = ucell_->iat2it[iat];
170201
const int nh = ucell_->atoms[it].ncpp.nh;
171-
if (nh == 0) {
202+
if (nh == 0)
203+
{
172204
continue;
173205
}
174206
const std::vector<std::vector<std::complex<double>>>& vkb = vkb_cache_[iat];
175207
becp_.assign(nh, std::complex<double>(0.0, 0.0));
176-
for (int mu = 0; mu < nh; ++mu) {
177-
for (int igl = 0; igl < npw; ++igl) {
208+
for (int mu = 0; mu < nh; ++mu)
209+
{
210+
for (int igl = 0; igl < npw; ++igl)
211+
{
178212
becp_[mu] += std::conj(vkb[mu][igl]) * x[igl];
179213
}
180214
}
181215
dbecp_.assign(nh, std::complex<double>(0.0, 0.0));
182-
for (int mu = 0; mu < nh; ++mu) {
183-
for (int nu = 0; nu < nh; ++nu) {
184-
if (mu_m_[it][mu] != mu_m_[it][nu]) {
216+
for (int mu = 0; mu < nh; ++mu)
217+
{
218+
for (int nu = 0; nu < nh; ++nu)
219+
{
220+
if (mu_m_[it][mu] != mu_m_[it][nu])
221+
{
185222
continue;
186223
}
187224
dbecp_[mu] += ucell_->atoms[it].ncpp.dion(mu_ib_[it][mu], mu_ib_[it][nu]) * becp_[nu];
188225
}
189226
}
190-
for (int mu = 0; mu < nh; ++mu) {
227+
for (int mu = 0; mu < nh; ++mu)
228+
{
191229
vnl += std::real(std::conj(becp_[mu]) * dbecp_[mu]);
192230
}
193231
}
194232
return ekin + vnl;
195233
}
196234

197-
double DFPT_HamiltShift::debug_v_wfc(const std::vector<std::complex<double>>& x) const {
235+
double DFPT_HamiltShift::debug_v_wfc(const std::vector<std::complex<double>>& x) const
236+
{
198237
const int npw = kq_.get_npwk();
199238
std::vector<std::complex<double>> ur(nrxx_, std::complex<double>(0.0, 0.0));
200239
pw_wfc_->recip2real(x.data(), ur.data(), ik_cache_);
201-
for (int ir = 0; ir < nrxx_; ++ir) {
240+
for (int ir = 0; ir < nrxx_; ++ir)
241+
{
202242
ur[ir] *= veff_r_[ir];
203243
}
204244
std::vector<std::complex<double>> xg(pw_wfc_->npwk[ik_cache_], std::complex<double>(0.0, 0.0));
205245
pw_wfc_->real2recip(ur.data(), xg.data(), ik_cache_);
206246
std::complex<double> dot(0.0, 0.0);
207247
const int n = std::min(static_cast<int>(xg.size()), npw);
208-
for (int igl = 0; igl < n; ++igl) {
248+
for (int igl = 0; igl < n; ++igl)
249+
{
209250
dot += std::conj(x[igl]) * xg[igl];
210251
}
211252
return dot.real();

‎source/source_pw/module_dfpt/dfpt_hamilt_shift.h‎

Lines changed: 10 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -12,17 +12,20 @@
1212
#include "dfpt_kq_basis.h"
1313
#include "dfpt_stern.h"
1414
#include "source_base/vector3.h"
15+
1516
#include <complex>
1617
#include <vector>
1718

18-
namespace ModulePW {
19+
namespace ModulePW
20+
{
1921
class PW_Basis;
2022
class PW_Basis_K;
21-
}
23+
} // namespace ModulePW
2224

2325
class UnitCell;
2426

25-
namespace ModuleDFPT {
27+
namespace ModuleDFPT
28+
{
2629

2730
class DFPT_Pert;
2831

@@ -44,8 +47,9 @@ class DFPT_Pert;
4447
* goes through the (ix,iy,iz) FFT-cell reverse map (C1 finding: the rho
4548
* and wfc stick encodings are not interchangeable).
4649
*/
47-
class DFPT_HamiltShift : public DFPT_Stern::LinearOperator {
48-
public:
50+
class DFPT_HamiltShift : public DFPT_Stern::LinearOperator
51+
{
52+
public:
4953
DFPT_HamiltShift(const UnitCell& ucell,
5054
ModulePW::PW_Basis* pw_rho,
5155
ModulePW::PW_Basis_K* pw_wfc,
@@ -72,7 +76,7 @@ class DFPT_HamiltShift : public DFPT_Stern::LinearOperator {
7276
/// path (validation of the rho-grid scatter/gather convolution)
7377
double debug_v_wfc(const std::vector<std::complex<double>>& x) const;
7478

75-
private:
79+
private:
7680
const UnitCell* ucell_ = nullptr;
7781
ModulePW::PW_Basis* pw_rho_ = nullptr;
7882
ModulePW::PW_Basis_K* pw_wfc_ = nullptr;

‎source/source_pw/module_dfpt/dfpt_kq_basis.cpp‎

Lines changed: 13 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -16,11 +16,16 @@
1616

1717
#include <set>
1818

19-
namespace ModuleDFPT {
19+
namespace ModuleDFPT
20+
{
2021

21-
DFPT_KQ_Basis::DFPT_KQ_Basis() {}
22+
DFPT_KQ_Basis::DFPT_KQ_Basis()
23+
{
24+
}
2225

23-
DFPT_KQ_Basis::~DFPT_KQ_Basis() {}
26+
DFPT_KQ_Basis::~DFPT_KQ_Basis()
27+
{
28+
}
2429

2530
void DFPT_KQ_Basis::init(const ModulePW::PW_Basis_K* pw_wfc,
2631
const ModulePW::PW_Basis* pw_rho,
@@ -49,8 +54,7 @@ void DFPT_KQ_Basis::init(const ModulePW::PW_Basis_K* pw_wfc,
4954
}
5055

5156
// the two bases exchange G vectors through the shared FFT cell position
52-
if (pw_wfc_->nx != pw_rho->nx || pw_wfc_->ny != pw_rho->ny
53-
|| pw_wfc_->nz != pw_rho->nz)
57+
if (pw_wfc_->nx != pw_rho->nx || pw_wfc_->ny != pw_rho->ny || pw_wfc_->nz != pw_rho->nz)
5458
{
5559
ModuleBase::WARNING_QUIT("DFPT_KQ_Basis",
5660
"DFPT requires the wavefunction and charge FFT grids to share "
@@ -75,7 +79,9 @@ void DFPT_KQ_Basis::init(const ModulePW::PW_Basis_K* pw_wfc,
7579
}
7680

7781
std::set<int> taken;
78-
auto try_push = [&](const int ix_in, const int iy_in, const int iz_in,
82+
auto try_push = [&](const int ix_in,
83+
const int iy_in,
84+
const int iz_in,
7985
const ModuleBase::Matrix3& gbase,
8086
const int ig_rho_hint) {
8187
int ix = ix_in;
@@ -93,8 +99,7 @@ void DFPT_KQ_Basis::init(const ModulePW::PW_Basis_K* pw_wfc,
9399
{
94100
iz -= pw_wfc_->nz;
95101
}
96-
const ModuleBase::Vector3<double> gcar
97-
= ModuleBase::Vector3<double>(ix, iy, iz) * gbase;
102+
const ModuleBase::Vector3<double> gcar = ModuleBase::Vector3<double>(ix, iy, iz) * gbase;
98103
const ModuleBase::Vector3<double> gpluskq = gcar + kplusq_c_;
99104
const double gk2 = gpluskq * gpluskq;
100105
if (gk2 > pw_wfc_->gk_ecut)

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