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

+64
-33
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2 files changed

+64
-33
lines changed

‎source/module_cell/module_neighbor/sltk_atom_input.cpp‎

Lines changed: 63 additions & 32 deletions
Original file line numberDiff line numberDiff line change
@@ -34,14 +34,18 @@ Atom_input::Atom_input(std::ofstream &ofs_in,
3434
{
3535
ModuleBase::TITLE("Atom_input", "Atom_input");
3636

37-
if(test_atom_input) ModuleBase::GlobalFunc::OUT(ofs_in, "ntype", ntype);
38-
if(test_atom_input) ModuleBase::GlobalFunc::OUT(ofs_in, "Amount(atom number)", amount);
39-
if(test_atom_input) ModuleBase::GlobalFunc::OUT(ofs_in, "Periodic_boundary", periodic_boundary);
37+
if(test_atom_input) { ModuleBase::GlobalFunc::OUT(ofs_in, "ntype", ntype);
38+
}
39+
if(test_atom_input) { ModuleBase::GlobalFunc::OUT(ofs_in, "Amount(atom number)", amount);
40+
}
41+
if(test_atom_input) { ModuleBase::GlobalFunc::OUT(ofs_in, "Periodic_boundary", periodic_boundary);
42+
}
4043

4144
//----------------------------------------------------------
4245
// EXPLAIN : check searching raidus
4346
//----------------------------------------------------------
44-
if(test_atom_input)ModuleBase::GlobalFunc::OUT(ofs_in, "Searching radius(lat0)", radius);
47+
if(test_atom_input) {ModuleBase::GlobalFunc::OUT(ofs_in, "Searching radius(lat0)", radius);
48+
}
4549

4650
if (radius < 0)
4751
{
@@ -88,13 +92,15 @@ Atom_input::Atom_input(std::ofstream &ofs_in,
8892
clength1 = sqrt(vec2[0] * vec2[0] + vec2[1] * vec2[1] + vec2[2] * vec2[2]) ;
8993
clength2 = sqrt(vec3[0] * vec3[0] + vec3[1] * vec3[1] + vec3[2] * vec3[2]) ;
9094

91-
if(test_atom_input) ModuleBase::GlobalFunc::OUT(ofs_in,"CellLength(unit: lat0)",clength0,clength1,clength2);
95+
if(test_atom_input) { ModuleBase::GlobalFunc::OUT(ofs_in,"CellLength(unit: lat0)",clength0,clength1,clength2);
96+
}
9297
//==============================
9398
// set lattice constant
9499
//==============================
95100
lat_now = ucell.lat0;
96101

97-
if(test_atom_input) ModuleBase::GlobalFunc::OUT(ofs_in, "lat0_now (Bohr)", lat_now);
102+
if(test_atom_input) { ModuleBase::GlobalFunc::OUT(ofs_in, "lat0_now (Bohr)", lat_now);
103+
}
98104

99105
// random selection, in order to estimate again.
100106
this->x_min = ucell.atoms[0].tau[0].x;
@@ -109,21 +115,29 @@ Atom_input::Atom_input(std::ofstream &ofs_in,
109115
{
110116
for (int j = 0;j < ucell.atoms[i].na;j++)
111117
{
112-
if (ucell.atoms[i].tau[j].x < x_min) this->x_min = ucell.atoms[i].tau[j].x;
113-
if (ucell.atoms[i].tau[j].y < y_min) this->y_min = ucell.atoms[i].tau[j].y;
114-
if (ucell.atoms[i].tau[j].z < z_min) this->z_min = ucell.atoms[i].tau[j].z;
115-
if (ucell.atoms[i].tau[j].x > x_max) this->x_max = ucell.atoms[i].tau[j].x;
116-
if (ucell.atoms[i].tau[j].y > y_max) this->y_max = ucell.atoms[i].tau[j].y;
117-
if (ucell.atoms[i].tau[j].z > z_max) this->z_max = ucell.atoms[i].tau[j].z;
118+
if (ucell.atoms[i].tau[j].x < x_min) { this->x_min = ucell.atoms[i].tau[j].x;
119+
}
120+
if (ucell.atoms[i].tau[j].y < y_min) { this->y_min = ucell.atoms[i].tau[j].y;
121+
}
122+
if (ucell.atoms[i].tau[j].z < z_min) { this->z_min = ucell.atoms[i].tau[j].z;
123+
}
124+
if (ucell.atoms[i].tau[j].x > x_max) { this->x_max = ucell.atoms[i].tau[j].x;
125+
}
126+
if (ucell.atoms[i].tau[j].y > y_max) { this->y_max = ucell.atoms[i].tau[j].y;
127+
}
128+
if (ucell.atoms[i].tau[j].z > z_max) { this->z_max = ucell.atoms[i].tau[j].z;
129+
}
118130
}
119131
}
120132

121133
if(test_atom_input)
122134
{
123135
ofs_in << " Find the coordinate range of the input atom(unit:lat0)." << std::endl;
124136
}
125-
if(test_atom_input) ModuleBase::GlobalFunc::OUT(ofs_in,"min_tau", x_min, y_min, z_min);
126-
if(test_atom_input) ModuleBase::GlobalFunc::OUT(ofs_in,"max_tau", x_max, y_max, z_max);
137+
if(test_atom_input) { ModuleBase::GlobalFunc::OUT(ofs_in,"min_tau", x_min, y_min, z_min);
138+
}
139+
if(test_atom_input) { ModuleBase::GlobalFunc::OUT(ofs_in,"max_tau", x_max, y_max, z_max);
140+
}
127141

128142
//----------------------------------------------------------
129143
// CALL MEMBER FUNCTION :
@@ -146,8 +160,10 @@ Atom_input::Atom_input(std::ofstream &ofs_in,
146160
//glayerY_minus-=2;
147161
//glayerZ_minus-=2;
148162

149-
if(test_atom_input) ModuleBase::GlobalFunc::OUT(ofs_in,"glayer+",glayerX,glayerY,glayerZ);
150-
if(test_atom_input) ModuleBase::GlobalFunc::OUT(ofs_in,"glayer-",glayerX_minus,glayerY_minus,glayerZ_minus);
163+
if(test_atom_input) { ModuleBase::GlobalFunc::OUT(ofs_in,"glayer+",glayerX,glayerY,glayerZ);
164+
}
165+
if(test_atom_input) { ModuleBase::GlobalFunc::OUT(ofs_in,"glayer-",glayerX_minus,glayerY_minus,glayerZ_minus);
166+
}
151167

152168
//----------------------------------------------------------
153169
// CALL MEMBER FUNCTION :
@@ -161,15 +177,17 @@ Atom_input::Atom_input(std::ofstream &ofs_in,
161177
this->Expand_Grid(ucell, ntype);
162178
}
163179

164-
if(PARAM.inp.test_grid) ModuleBase::GlobalFunc::OUT(ofs_in, "expand_flag", expand_flag);
180+
if(PARAM.inp.test_grid) { ModuleBase::GlobalFunc::OUT(ofs_in, "expand_flag", expand_flag);
181+
}
165182

166183
//----------------------------------------------------------
167184
// CALL MEMBER FUNCTION :
168185
// NAME : calculate_cells
169186
// Calculate how many cells we need in each direction.
170187
//----------------------------------------------------------
171188
this->calculate_cells();
172-
if(test_atom_input) ModuleBase::GlobalFunc::OUT(ofs_in, "CellDim", cell_nx, cell_ny, cell_nz);
189+
if(test_atom_input) { ModuleBase::GlobalFunc::OUT(ofs_in, "CellDim", cell_nx, cell_ny, cell_nz);
190+
}
173191
return;
174192
}
175193

@@ -186,7 +204,8 @@ void Atom_input::Check_Expand_Condition(const UnitCell &ucell)
186204
{
187205
// ModuleBase::TITLE(GlobalV::ofs_running, "Atom_input", "Check_Expand_Condition");
188206

189-
if (!periodic_boundary) return;
207+
if (!periodic_boundary) { return;
208+
}
190209

191210
// mohan update 2011-04-14
192211
// d stands for direct coordinates.
@@ -230,7 +249,8 @@ void Atom_input::Check_Expand_Condition(const UnitCell &ucell)
230249
}
231250

232251

233-
if(test_atom_input)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Radius",radius);
252+
if(test_atom_input) {ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Radius",radius);
253+
}
234254

235255
/*2016-07-19, LiuXh
236256
// the unit of extent_1DX,Y,Z is lat0.
@@ -306,7 +326,8 @@ void Atom_input::Check_Expand_Condition(const UnitCell &ucell)
306326
double extend_d1 = extend_v/ucell.omega*ucell.lat0*ucell.lat0*ucell.lat0;
307327
int extend_d11 = static_cast<int>(extend_d1);
308328
//2016-09-05, LiuXh
309-
if(extend_d1 - extend_d11 > 0.0) extend_d11 += 1;
329+
if(extend_d1 - extend_d11 > 0.0) { extend_d11 += 1;
330+
}
310331

311332
double a31_1 = ucell.latvec.e32*ucell.latvec.e13 - ucell.latvec.e33*ucell.latvec.e12;
312333
double a31_2 = ucell.latvec.e31*ucell.latvec.e13 - ucell.latvec.e33*ucell.latvec.e11;
@@ -315,7 +336,8 @@ void Atom_input::Check_Expand_Condition(const UnitCell &ucell)
315336
double extend_d2 = a31_norm*radius/ucell.omega*ucell.lat0*ucell.lat0*ucell.lat0;
316337
int extend_d22 = static_cast<int>(extend_d2);
317338
//2016-09-05, LiuXh
318-
if(extend_d2 - extend_d22 > 0.0) extend_d22 += 1;
339+
if(extend_d2 - extend_d22 > 0.0) { extend_d22 += 1;
340+
}
319341

320342
double a12_1 = ucell.latvec.e12*ucell.latvec.e23 - ucell.latvec.e13*ucell.latvec.e22;
321343
double a12_2 = ucell.latvec.e11*ucell.latvec.e23 - ucell.latvec.e13*ucell.latvec.e21;
@@ -324,7 +346,8 @@ void Atom_input::Check_Expand_Condition(const UnitCell &ucell)
324346
double extend_d3 = a12_norm * radius/ucell.omega*ucell.lat0*ucell.lat0*ucell.lat0;
325347
int extend_d33 = static_cast<int>(extend_d3);
326348
//2016-09-05, LiuXh
327-
if(extend_d3 - extend_d33 > 0.0) extend_d33 += 1;
349+
if(extend_d3 - extend_d33 > 0.0) { extend_d33 += 1;
350+
}
328351

329352
glayerX = extend_d11 +1;
330353
glayerY = extend_d22 +1;
@@ -338,12 +361,18 @@ void Atom_input::Check_Expand_Condition(const UnitCell &ucell)
338361
glayerZ_minus = extend_d33;
339362
//End, 2016-09-05, LiuXh
340363

341-
if(glayerX==1) glayerX++;
342-
if(glayerY==1) glayerY++;
343-
if(glayerZ==1) glayerZ++;
344-
if(glayerX_minus==1) glayerX_minus++;
345-
if(glayerY_minus==1) glayerY_minus++;
346-
if(glayerZ_minus==1) glayerZ_minus++;
364+
if(glayerX==1) { glayerX++;
365+
}
366+
if(glayerY==1) { glayerY++;
367+
}
368+
if(glayerZ==1) { glayerZ++;
369+
}
370+
if(glayerX_minus==1) { glayerX_minus++;
371+
}
372+
if(glayerY_minus==1) { glayerY_minus++;
373+
}
374+
if(glayerZ_minus==1) { glayerZ_minus++;
375+
}
347376
//End, 2016-07-19, LiuXh
348377
/*
349378
if(test_atom_input)
@@ -394,11 +423,13 @@ void Atom_input::Expand_Grid(const UnitCell &ucell, const int ntype)
394423
(glayerY + glayerY_minus) *
395424
(glayerZ + glayerZ_minus) ;
396425

397-
if(test_atom_input)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Grid_copy_times",gcopy);
426+
if(test_atom_input) {ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Grid_copy_times",gcopy);
427+
}
398428

399429
this->d_amount_expand = d_amount * gcopy;
400430

401-
if(test_atom_input)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Atom_number_now",d_amount_expand);
431+
if(test_atom_input) {ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"Atom_number_now",d_amount_expand);
432+
}
402433

403434
// store new atom positions.
404435

@@ -474,7 +505,7 @@ void Atom_input::Expand_Grid(const UnitCell &ucell, const int ntype)
474505
return;
475506
}
476507

477-
void Atom_input::calculate_cells(void)
508+
void Atom_input::calculate_cells()
478509
{
479510
ModuleBase::TITLE("Atom_input", "calculate_cells");
480511
//----------------------------------------------------------

‎source/module_cell/module_neighbor/sltk_grid_driver.h‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -72,7 +72,7 @@ class Grid_Driver : public Grid
7272
// NAME : getNatom
7373
// NAME : getAdjaentTau
7474
//==========================================================
75-
const int& getAdjacentNum(void)const { return adj_info.adj_num; }
75+
const int& getAdjacentNum()const { return adj_info.adj_num; }
7676
const int& getType(const int i) const { return adj_info.ntype[i]; }
7777
const int& getNatom(const int i) const { return adj_info.natom[i]; }
7878
const ModuleBase::Vector3<double>& getAdjacentTau(const int i) const { return adj_info.adjacent_tau[i]; }

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