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‎source/module_ri/Matrix_Orbs21.cpp‎

Lines changed: 41 additions & 41 deletions
Original file line numberDiff line numberDiff line change
@@ -9,21 +9,20 @@
99
#include "module_base/tool_title.h"
1010
#include "module_hamilt_pw/hamilt_pwdft/global.h"
1111

12-
void Matrix_Orbs21::init(
13-
const int mode,
14-
const UnitCell& ucell,
15-
const LCAO_Orbitals& orb,
16-
const double kmesh_times,
17-
const double rmax,
18-
int& Lmax)
12+
void Matrix_Orbs21::init(const int mode,
13+
const UnitCell& ucell,
14+
const LCAO_Orbitals& orb,
15+
const double kmesh_times,
16+
const double rmax,
17+
int& Lmax)
1918
{
2019
ModuleBase::TITLE("Matrix_Orbs21", "init");
2120
ModuleBase::timer::tick("Matrix_Orbs21", "init");
2221
int Lmax_used;
2322

2423
const int ntype = orb.get_ntype();
2524
int lmax_orb = -1, lmax_beta = -1;
26-
this->lat0 = &ucell.lat0;
25+
this->lat0 = &ucell.lat0;
2726
for (int it = 0; it < ntype; it++)
2827
{
2928
lmax_orb = std::max(lmax_orb, orb.Phi[it].getLmax());
@@ -47,7 +46,7 @@ void Matrix_Orbs21::init(
4746
kmesh,
4847
Rmesh,
4948
psb_);
50-
49+
5150
Lmax = 2 * Lmax + 1;
5251

5352
// //=========================================
@@ -67,21 +66,21 @@ void Matrix_Orbs21::init_radial(const std::vector<std::vector<std::vector<Numeri
6766
ModuleBase::TITLE("Matrix_Orbs21", "init_radial");
6867
ModuleBase::timer::tick("Matrix_Orbs21", "init_radial");
6968
assert(orb_A1.size() == orb_A2.size());
70-
for (size_t TA = 0; TA != orb_A1.size(); ++TA)
69+
for (size_t TA = 0; TA != orb_A1.size(); ++TA)
7170
{
72-
for (size_t TB = 0; TB != orb_B.size(); ++TB)
71+
for (size_t TB = 0; TB != orb_B.size(); ++TB)
7372
{
74-
for (int LA1 = 0; LA1 != orb_A1[TA].size(); ++LA1)
73+
for (int LA1 = 0; LA1 != orb_A1[TA].size(); ++LA1)
7574
{
76-
for (size_t NA1 = 0; NA1 != orb_A1[TA][LA1].size(); ++NA1)
75+
for (size_t NA1 = 0; NA1 != orb_A1[TA][LA1].size(); ++NA1)
7776
{
78-
for (int LA2 = 0; LA2 != orb_A2[TA].size(); ++LA2)
77+
for (int LA2 = 0; LA2 != orb_A2[TA].size(); ++LA2)
7978
{
80-
for (size_t NA2 = 0; NA2 != orb_A2[TA][LA2].size(); ++NA2)
79+
for (size_t NA2 = 0; NA2 != orb_A2[TA][LA2].size(); ++NA2)
8180
{
82-
for (int LB = 0; LB != orb_B[TB].size(); ++LB)
81+
for (int LB = 0; LB != orb_B[TB].size(); ++LB)
8382
{
84-
for (size_t NB = 0; NB != orb_B[TB][LB].size(); ++NB)
83+
for (size_t NB = 0; NB != orb_B[TB][LB].size(); ++NB)
8584
{
8685
center2_orb21_s[TA][TB][LA1][NA1][LA2][NA2][LB].insert(
8786
std::make_pair(NB,
@@ -109,21 +108,21 @@ void Matrix_Orbs21::init_radial(const std::vector<std::vector<std::vector<Numeri
109108
ModuleBase::TITLE("Matrix_Orbs21", "init_radial");
110109
ModuleBase::timer::tick("Matrix_Orbs21", "init_radial");
111110
assert(orb_A1.size() == orb_A2.get_ntype());
112-
for (size_t TA = 0; TA != orb_A1.size(); ++TA)
111+
for (size_t TA = 0; TA != orb_A1.size(); ++TA)
113112
{
114-
for (size_t TB = 0; TB != orb_B.get_ntype(); ++TB)
113+
for (size_t TB = 0; TB != orb_B.get_ntype(); ++TB)
115114
{
116-
for (int LA1 = 0; LA1 != orb_A1[TA].size(); ++LA1)
115+
for (int LA1 = 0; LA1 != orb_A1[TA].size(); ++LA1)
117116
{
118-
for (size_t NA1 = 0; NA1 != orb_A1[TA][LA1].size(); ++NA1)
117+
for (size_t NA1 = 0; NA1 != orb_A1[TA][LA1].size(); ++NA1)
119118
{
120-
for (int LA2 = 0; LA2 <= orb_A2.Phi[TA].getLmax(); ++LA2)
119+
for (int LA2 = 0; LA2 <= orb_A2.Phi[TA].getLmax(); ++LA2)
121120
{
122-
for (size_t NA2 = 0; NA2 != orb_A2.Phi[TA].getNchi(LA2); ++NA2)
121+
for (size_t NA2 = 0; NA2 != orb_A2.Phi[TA].getNchi(LA2); ++NA2)
123122
{
124-
for (int LB = 0; LB <= orb_B.Phi[TB].getLmax(); ++LB)
123+
for (int LB = 0; LB <= orb_B.Phi[TB].getLmax(); ++LB)
125124
{
126-
for (size_t NB = 0; NB != orb_B.Phi[TB].getNchi(LB); ++NB)
125+
for (size_t NB = 0; NB != orb_B.Phi[TB].getNchi(LB); ++NB)
127126
{
128127
center2_orb21_s[TA][TB][LA1][NA1][LA2][NA2][LB].insert(
129128
std::make_pair(NB,
@@ -147,21 +146,21 @@ void Matrix_Orbs21::init_radial_table()
147146
{
148147
ModuleBase::TITLE("Matrix_Orbs21", "init_radial_table");
149148
ModuleBase::timer::tick("Matrix_Orbs21", "init_radial_table");
150-
for (auto& coA: center2_orb21_s)
149+
for (auto& coA: center2_orb21_s)
151150
{
152-
for (auto& coB: coA.second)
151+
for (auto& coB: coA.second)
153152
{
154-
for (auto& coC: coB.second)
153+
for (auto& coC: coB.second)
155154
{
156-
for (auto& coD: coC.second)
155+
for (auto& coD: coC.second)
157156
{
158-
for (auto& coE: coD.second)
157+
for (auto& coE: coD.second)
159158
{
160-
for (auto& coF: coE.second)
159+
for (auto& coF: coE.second)
161160
{
162-
for (auto& coG: coF.second)
161+
for (auto& coG: coF.second)
163162
{
164-
for (auto& coH: coG.second)
163+
for (auto& coH: coG.second)
165164
{
166165
coH.second.init_radial_table();
167166
}
@@ -180,7 +179,8 @@ void Matrix_Orbs21::init_radial_table(const std::map<size_t, std::map<size_t, st
180179
ModuleBase::TITLE("Matrix_Orbs21", "init_radial_table_Rs");
181180
ModuleBase::timer::tick("Matrix_Orbs21", "init_radial_table");
182181
const double lat0 = *this->lat0;
183-
for (const auto& RsA: Rs) {
182+
for (const auto& RsA: Rs)
183+
{
184184
for (const auto& RsB: RsA.second)
185185
{
186186
if (auto* const center2_orb21_sAB = static_cast<std::map<
@@ -195,22 +195,22 @@ void Matrix_Orbs21::init_radial_table(const std::map<size_t, std::map<size_t, st
195195
{
196196
const double position = R * lat0 / lcao_dr_;
197197
const size_t iq = static_cast<size_t>(position);
198-
for (size_t i = 0; i != 4; ++i)
198+
for (size_t i = 0; i != 4; ++i)
199199
{
200200
radials.insert(iq + i);
201201
}
202202
}
203-
for (auto& coC: *center2_orb21_sAB)
203+
for (auto& coC: *center2_orb21_sAB)
204204
{
205-
for (auto& coD: coC.second)
205+
for (auto& coD: coC.second)
206206
{
207-
for (auto& coE: coD.second)
207+
for (auto& coE: coD.second)
208208
{
209-
for (auto& coF: coE.second)
209+
for (auto& coF: coE.second)
210210
{
211-
for (auto& coG: coF.second)
211+
for (auto& coG: coF.second)
212212
{
213-
for (auto& coH: coG.second)
213+
for (auto& coH: coG.second)
214214
{
215215
coH.second.init_radial_table(radials);
216216
}

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