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wenfei-li
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format document unitcell.cpp
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‎source/module_cell/unitcell.cpp‎

Lines changed: 71 additions & 71 deletions
Original file line numberDiff line numberDiff line change
@@ -276,59 +276,59 @@ void UnitCell::set_iat2itia(void)
276276
void UnitCell::update_pos_tau(const double* pos)
277277
{
278278
int iat = 0;
279-
for(int it = 0;it < this->ntype;it++)
280-
{
281-
Atom* atom = &this->atoms[it];
282-
for(int ia =0;ia< atom->na;ia++)
283-
{
284-
if(atom->mbl[ia].x!=0)
285-
{
286-
atom->tau_original[ia].x += (pos[3*iat] / this->lat0 - atom->tau[ia].x);
287-
atom->tau[ia].x = pos[3*iat] / this->lat0;
288-
}
289-
if(atom->mbl[ia].y!=0)
290-
{
291-
atom->tau_original[ia].y += (pos[3*iat+1] / this->lat0 - atom->tau[ia].y);
292-
atom->tau[ia].y = pos[3*iat+1] / this->lat0;
293-
}
294-
if(atom->mbl[ia].z!=0)
295-
{
296-
atom->tau_original[ia].z += (pos[3*iat+2] / this->lat0 - atom->tau[ia].z);
297-
atom->tau[ia].z = pos[3*iat+2] / this->lat0;
298-
}
299-
300-
// the direct coordinates also need to be updated.
301-
atom->taud[ia] = atom->tau[ia] * this->GT;
302-
iat++;
303-
}
304-
}
305-
assert(iat == this->nat);
279+
for (int it = 0; it < this->ntype; it++)
280+
{
281+
Atom* atom = &this->atoms[it];
282+
for (int ia = 0; ia < atom->na; ia++)
283+
{
284+
if (atom->mbl[ia].x != 0)
285+
{
286+
atom->tau_original[ia].x += (pos[3 * iat] / this->lat0 - atom->tau[ia].x);
287+
atom->tau[ia].x = pos[3 * iat] / this->lat0;
288+
}
289+
if (atom->mbl[ia].y != 0)
290+
{
291+
atom->tau_original[ia].y += (pos[3 * iat + 1] / this->lat0 - atom->tau[ia].y);
292+
atom->tau[ia].y = pos[3 * iat + 1] / this->lat0;
293+
}
294+
if (atom->mbl[ia].z != 0)
295+
{
296+
atom->tau_original[ia].z += (pos[3 * iat + 2] / this->lat0 - atom->tau[ia].z);
297+
atom->tau[ia].z = pos[3 * iat + 2] / this->lat0;
298+
}
299+
300+
// the direct coordinates also need to be updated.
301+
atom->taud[ia] = atom->tau[ia] * this->GT;
302+
iat++;
303+
}
304+
}
305+
assert(iat == this->nat);
306306
return;
307307
}
308308

309309
void UnitCell::update_pos_tau(const ModuleBase::Vector3<double>* posd_in)
310310
{
311311
int iat = 0;
312-
for(int it = 0; it < this->ntype; ++it)
313-
{
314-
Atom* atom = &this->atoms[it];
315-
for(int ia = 0; ia < atom->na; ++ia)
316-
{
317-
if(atom->mbl[ia].x!=0)
318-
{
312+
for (int it = 0; it < this->ntype; ++it)
313+
{
314+
Atom* atom = &this->atoms[it];
315+
for (int ia = 0; ia < atom->na; ++ia)
316+
{
317+
if (atom->mbl[ia].x != 0)
318+
{
319319
atom->tau_original[ia].x += (posd_in[iat].x / this->lat0 - atom->tau[ia].x);
320-
atom->tau[ia].x = posd_in[iat].x / this->lat0;
321-
}
322-
if(atom->mbl[ia].y!=0)
323-
{
320+
atom->tau[ia].x = posd_in[iat].x / this->lat0;
321+
}
322+
if (atom->mbl[ia].y != 0)
323+
{
324324
atom->tau_original[ia].y += (posd_in[iat].y / this->lat0 - atom->tau[ia].y);
325-
atom->tau[ia].y = posd_in[iat].y / this->lat0;
326-
}
327-
if(atom->mbl[ia].z!=0)
328-
{
325+
atom->tau[ia].y = posd_in[iat].y / this->lat0;
326+
}
327+
if (atom->mbl[ia].z != 0)
328+
{
329329
atom->tau_original[ia].z += (posd_in[iat].z / this->lat0 - atom->tau[ia].z);
330-
atom->tau[ia].z = posd_in[iat].z / this->lat0;
331-
}
330+
atom->tau[ia].z = posd_in[iat].z / this->lat0;
331+
}
332332

333333
// the direct coordinates also need to be updated.
334334
atom->taud[ia] = atom->tau[ia] * this->GT;
@@ -425,31 +425,31 @@ void UnitCell::bcast_atoms_tau()
425425
#endif
426426
}
427427

428-
void UnitCell::save_cartesian_position(double* pos)const
428+
void UnitCell::save_cartesian_position(double* pos) const
429429
{
430-
int iat=0;
431-
for(int it = 0;it < this->ntype;it++)
432-
{
433-
Atom* atom = &this->atoms[it];
434-
for(int ia =0; ia<atom->na; ia++)
435-
{
436-
pos[3*iat ] = atom->tau[ia].x*this->lat0;
437-
pos[3*iat+1] = atom->tau[ia].y*this->lat0;
438-
pos[3*iat+2] = atom->tau[ia].z*this->lat0;
430+
int iat = 0;
431+
for (int it = 0; it < this->ntype; it++)
432+
{
433+
Atom* atom = &this->atoms[it];
434+
for (int ia = 0; ia < atom->na; ia++)
435+
{
436+
pos[3 * iat] = atom->tau[ia].x * this->lat0;
437+
pos[3 * iat + 1] = atom->tau[ia].y * this->lat0;
438+
pos[3 * iat + 2] = atom->tau[ia].z * this->lat0;
439439
iat++;
440440
}
441441
}
442442
assert(iat == this->nat);
443443
return;
444444
}
445445

446-
void UnitCell::save_cartesian_position(ModuleBase::Vector3<double>* pos)const
446+
void UnitCell::save_cartesian_position(ModuleBase::Vector3<double>* pos) const
447447
{
448448
int iat = 0;
449-
for(int it = 0; it < this->ntype; ++it)
449+
for (int it = 0; it < this->ntype; ++it)
450450
{
451451
Atom* atom = &this->atoms[it];
452-
for(int ia = 0; ia < atom->na; ++ia)
452+
for (int ia = 0; ia < atom->na; ++ia)
453453
{
454454
pos[iat] = atom->tau_original[ia] * this->lat0;
455455
iat++;
@@ -459,31 +459,31 @@ void UnitCell::save_cartesian_position(ModuleBase::Vector3<double>* pos)const
459459
return;
460460
}
461461

462-
void UnitCell::save_cartesian_position_original(double* pos)const
462+
void UnitCell::save_cartesian_position_original(double* pos) const
463463
{
464-
int iat=0;
465-
for(int it = 0;it < this->ntype;it++)
466-
{
467-
Atom* atom = &this->atoms[it];
468-
for(int ia =0; ia<atom->na; ia++)
469-
{
470-
pos[3*iat ] = atom->tau_original[ia].x*this->lat0;
471-
pos[3*iat+1] = atom->tau_original[ia].y*this->lat0;
472-
pos[3*iat+2] = atom->tau_original[ia].z*this->lat0;
464+
int iat = 0;
465+
for (int it = 0; it < this->ntype; it++)
466+
{
467+
Atom* atom = &this->atoms[it];
468+
for (int ia = 0; ia < atom->na; ia++)
469+
{
470+
pos[3 * iat] = atom->tau_original[ia].x * this->lat0;
471+
pos[3 * iat + 1] = atom->tau_original[ia].y * this->lat0;
472+
pos[3 * iat + 2] = atom->tau_original[ia].z * this->lat0;
473473
iat++;
474474
}
475475
}
476476
assert(iat == this->nat);
477477
return;
478478
}
479479

480-
void UnitCell::save_cartesian_position_original(ModuleBase::Vector3<double>* pos)const
480+
void UnitCell::save_cartesian_position_original(ModuleBase::Vector3<double>* pos) const
481481
{
482482
int iat = 0;
483-
for(int it = 0; it < this->ntype; ++it)
483+
for (int it = 0; it < this->ntype; ++it)
484484
{
485485
Atom* atom = &this->atoms[it];
486-
for(int ia = 0; ia < atom->na; ++ia)
486+
for (int ia = 0; ia < atom->na; ++ia)
487487
{
488488
pos[iat] = atom->tau_original[ia] * this->lat0;
489489
iat++;
@@ -493,7 +493,7 @@ void UnitCell::save_cartesian_position_original(ModuleBase::Vector3<double>* pos
493493
return;
494494
}
495495

496-
bool UnitCell::judge_big_cell(void)const
496+
bool UnitCell::judge_big_cell(void) const
497497
{
498498
double diameter = 2 * GlobalV::SEARCH_RADIUS;
499499

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