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Refactor: split tau from Charge_Mixing::mix_rho_real()
1 parent 55b847b commit 842c556

2 files changed

Lines changed: 66 additions & 48 deletions

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‎source/source_estate/module_charge/charge_mixing.h‎

Lines changed: 8 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -153,7 +153,14 @@ class Charge_Mixing
153153
* @brief charge mixing for real space
154154
* @param chr pointer of Charge object
155155
*/
156-
void mix_rho_real(Charge* chr);
156+
template<typename TCharge>
157+
void mix_rho_real(TCharge*const chr);
158+
159+
/**
160+
* @brief charge mixing for real space
161+
* @param chr pointer of Charge object
162+
*/
163+
void mix_rho_real_tau(Charge*const chr);
157164

158165
/**
159166
* @brief Kerker screen method for reciprocal space

‎source/source_estate/module_charge/charge_mixing_rho.cpp‎

Lines changed: 58 additions & 47 deletions
Original file line numberDiff line numberDiff line change
@@ -310,21 +310,19 @@ void Charge_Mixing::mix_rho_recip(Charge* chr)
310310
return;
311311
}
312312

313-
void Charge_Mixing::mix_rho_real(Charge* chr)
313+
314+
template<typename TCharge>
315+
void Charge_Mixing::mix_rho_real(TCharge*const chr)
314316
{
315317
ModuleBase::TITLE("Charge_Mixing", "mix_rho_real");
316318
ModuleBase::timer::tick("Charge_Mixing", "mix_rho_real");
317319

318320
const int nspin = PARAM.inp.nspin;
319321
assert(nspin==1 || nspin==2 || nspin==4);
320-
321-
double* rhor_in=nullptr;
322-
double* rhor_out=nullptr;
323-
324322
if (nspin == 1)
325323
{
326-
rhor_in = chr->rho_save[0];
327-
rhor_out = chr->rho[0];
324+
double* rhor_in = chr->rho_save[0];
325+
double* rhor_out = chr->rho[0];
328326
auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1);
329327
this->mixing->push_data(this->rho_mdata, rhor_in, rhor_out, screen, true);
330328
auto inner_product
@@ -355,22 +353,23 @@ void Charge_Mixing::mix_rho_real(Charge* chr)
355353
rho_mag_save[ir + nrxx] = chr->rho_save[0][ir] - chr->rho_save[1][ir];
356354
}
357355
//
358-
rhor_in = rho_mag_save;
359-
rhor_out = rho_mag;
356+
double* rhor_in = rho_mag_save;
357+
double* rhor_out = rho_mag;
360358
auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1);
361359
auto twobeta_mix
362-
= [this, nrxx](double* out, const double* in, const double* sres) {
363-
#ifdef _OPENMP
364-
#pragma omp parallel for schedule(static, 256)
365-
#endif
360+
= [this, nrxx](double* out, const double* in, const double* sres)
361+
{
362+
#ifdef _OPENMP
363+
#pragma omp parallel for schedule(static, 256)
364+
#endif
366365
for (int i = 0; i < nrxx; ++i)
367366
{
368367
out[i] = in[i] + this->mixing_beta * sres[i];
369368
}
370369
// magnetism
371-
#ifdef _OPENMP
372-
#pragma omp parallel for schedule(static, 256)
373-
#endif
370+
#ifdef _OPENMP
371+
#pragma omp parallel for schedule(static, 256)
372+
#endif
374373
for (int i = nrxx; i < 2 * nrxx; ++i)
375374
{
376375
out[i] = in[i] + this->mixing_beta_mag * sres[i];
@@ -399,23 +398,24 @@ void Charge_Mixing::mix_rho_real(Charge* chr)
399398
else if (nspin == 4 && PARAM.inp.mixing_angle <= 0)
400399
{
401400
// normal broyden mixing for {rho, mx, my, mz}
402-
rhor_in = chr->rho_save[0];
403-
rhor_out = chr->rho[0];
401+
double* rhor_in = chr->rho_save[0];
402+
double* rhor_out = chr->rho[0];
404403
const int nrxx = this->rhopw->nrxx;
405404
auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1);
406405
auto twobeta_mix
407-
= [this, nrxx](double* out, const double* in, const double* sres) {
408-
#ifdef _OPENMP
409-
#pragma omp parallel for schedule(static, 256)
410-
#endif
406+
= [this, nrxx](double* out, const double* in, const double* sres)
407+
{
408+
#ifdef _OPENMP
409+
#pragma omp parallel for schedule(static, 256)
410+
#endif
411411
for (int i = 0; i < nrxx; ++i)
412412
{
413413
out[i] = in[i] + this->mixing_beta * sres[i];
414414
}
415415
// magnetism, mx, my, mz
416-
#ifdef _OPENMP
417-
#pragma omp parallel for schedule(static, 256)
418-
#endif
416+
#ifdef _OPENMP
417+
#pragma omp parallel for schedule(static, 256)
418+
#endif
419419
for (int i = nrxx; i < 4 * nrxx; ++i)
420420
{
421421
out[i] = in[i] + this->mixing_beta_mag * sres[i];
@@ -451,23 +451,24 @@ void Charge_Mixing::mix_rho_real(Charge* chr)
451451
+ chr->rho_save[2][ir] * chr->rho_save[2][ir]
452452
+ chr->rho_save[3][ir] * chr->rho_save[3][ir]);
453453
}
454-
rhor_in = rho_magabs_save;
455-
rhor_out = rho_magabs;
454+
double* rhor_in = rho_magabs_save;
455+
double* rhor_out = rho_magabs;
456456

457457
auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1);
458458
auto twobeta_mix
459-
= [this, nrxx](double* out, const double* in, const double* sres) {
460-
#ifdef _OPENMP
461-
#pragma omp parallel for schedule(static, 256)
462-
#endif
459+
= [this, nrxx](double* out, const double* in, const double* sres)
460+
{
461+
#ifdef _OPENMP
462+
#pragma omp parallel for schedule(static, 256)
463+
#endif
463464
for (int i = 0; i < nrxx; ++i)
464465
{
465466
out[i] = in[i] + this->mixing_beta * sres[i];
466467
}
467468
// magnetism, |m|
468-
#ifdef _OPENMP
469-
#pragma omp parallel for schedule(static, 256)
470-
#endif
469+
#ifdef _OPENMP
470+
#pragma omp parallel for schedule(static, 256)
471+
#endif
471472
for (int i = nrxx; i < 2 * nrxx; ++i)
472473
{
473474
out[i] = in[i] + this->mixing_beta_mag * sres[i];
@@ -500,22 +501,28 @@ void Charge_Mixing::mix_rho_real(Charge* chr)
500501
delete[] rho_magabs;
501502
delete[] rho_magabs_save;
502503
}
503-
504-
double *taur_out=nullptr;
505-
double *taur_in=nullptr;
506-
if ((XC_Functional::get_ked_flag()) && mixing_tau)
504+
else
507505
{
508-
taur_in = chr->kin_r_save[0];
509-
taur_out = chr->kin_r[0];
510-
// Note: there is no kerker modification for tau because I'm not sure
511-
// if we should have it. If necessary we can try it in the future.
512-
this->mixing->push_data(this->tau_mdata, taur_in, taur_out, nullptr, false);
513-
514-
this->mixing->mix_data(this->tau_mdata, taur_out);
506+
ModuleBase::WARNING_QUIT("Charge_Mixing::mix_rho_real", std::string(__FILE__)+" line "+std::to_string(__LINE__));
515507
}
516508

517509
ModuleBase::timer::tick("Charge_Mixing", "mix_rho_real");
518-
return;
510+
}
511+
512+
template void Charge_Mixing::mix_rho_real(Charge*const chr);
513+
514+
515+
void Charge_Mixing::mix_rho_real_tau(Charge*const chr)
516+
{
517+
ModuleBase::TITLE("Charge_Mixing", "mix_rho_real_tau");
518+
ModuleBase::timer::tick("Charge_Mixing", "mix_rho_real_tau");
519+
double *taur_out=chr->kin_r[0];
520+
double *taur_in=chr->kin_r_save[0];
521+
// Note: there is no kerker modification for tau because I'm not sure
522+
// if we should have it. If necessary we can try it in the future.
523+
this->mixing->push_data(this->tau_mdata, taur_in, taur_out, nullptr, false);
524+
this->mixing->mix_data(this->tau_mdata, taur_out);
525+
ModuleBase::timer::tick("Charge_Mixing", "mix_rho_real_tau");
519526
}
520527

521528

@@ -568,6 +575,10 @@ void Charge_Mixing::mix_rho(Charge* chr)
568575
else if (PARAM.inp.scf_thr_type == 2)
569576
{
570577
mix_rho_real(chr);
578+
if ((XC_Functional::get_ked_flag()) && mixing_tau)
579+
{
580+
mix_rho_real_tau(chr);
581+
}
571582
}
572583
// ---------------------------------------------------
573584

@@ -610,4 +621,4 @@ void Charge_Mixing::mix_rho(Charge* chr)
610621

611622
ModuleBase::timer::tick("Charge_Mixing", "mix_rho");
612623
return;
613-
}
624+
}

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