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ttadanottadano
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Minor refactoring
1 parent f213731 commit ef34793

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2 files changed

+80
-83
lines changed

2 files changed

+80
-83
lines changed

‎anphon/thermodynamics.cpp‎

Lines changed: 77 additions & 80 deletions
Original file line numberDiff line numberDiff line change
@@ -19,18 +19,15 @@
1919
#include "mpi_common.h"
2020
#include "phonon_dos.h"
2121
#include "pointers.h"
22+
#include "progress_bar.h"
2223
#include "relaxation.h"
2324
#include "system.h"
24-
#include "progress_bar.h"
2525

2626
using namespace PHON_NS;
2727

28-
Thermodynamics::Thermodynamics(PHON *phon) : Pointers(phon)
29-
{
30-
T_to_Ryd = k_Boltzmann / Ryd;
31-
calc_FE_bubble = false;
32-
FE_bubble = nullptr;
33-
}
28+
Thermodynamics::Thermodynamics(PHON *phon) :
29+
Pointers(phon), T_to_Ryd(k_Boltzmann / Ryd), classical(false), calc_FE_bubble(false), FE_bubble(nullptr)
30+
{}
3431

3532
Thermodynamics::~Thermodynamics()
3633
{
@@ -44,40 +41,40 @@ void Thermodynamics::setup()
4441
MPI_Bcast(&classical, 1, MPI_CXX_BOOL, 0, MPI_COMM_WORLD);
4542
}
4643

47-
double Thermodynamics::Cv(const double omega, const double temp_in) const
44+
auto Thermodynamics::Cv(const double omega, const double temp_in) const -> double
4845
{
4946
if (std::abs(temp_in) < eps) return 0.0;
5047

5148
const auto x = omega / (T_to_Ryd * temp_in);
5249
return k_Boltzmann * std::pow(x / (2.0 * sinh(0.5 * x)), 2);
5350
}
5451

55-
double Thermodynamics::Cv_classical(const double omega, const double temp_in) const
52+
auto Thermodynamics::Cv_classical(const double omega, const double temp_in) -> double
5653
{
5754
if (std::abs(temp_in) < eps) return 0.0;
5855

5956
return k_Boltzmann;
6057
}
6158

62-
double Thermodynamics::fB(const double omega, const double temp_in) const
59+
auto Thermodynamics::fB(const double omega, const double temp_in) const -> double
6360
{
6461
if (std::abs(temp_in) < eps || omega < eps8) return 0.0;
6562

6663
const auto x = omega / (T_to_Ryd * temp_in);
6764
return 1.0 / (std::exp(x) - 1.0);
6865
}
6966

70-
double Thermodynamics::fC(const double omega, const double temp_in) const
67+
auto Thermodynamics::fC(const double omega, const double temp_in) const -> double
7168
{
7269
if (std::abs(temp_in) < eps || omega < eps8) return 0.0;
7370

7471
const auto x = omega / (T_to_Ryd * temp_in);
7572
return 1.0 / x;
7673
}
7774

78-
double Thermodynamics::Cv_tot(const double temp_in, const unsigned int nk_irred, const unsigned int ns,
79-
const std::vector<std::vector<KpointList>> &kp_irred, const double *weight_k_irred,
80-
const double *const *eval_in) const
75+
auto Thermodynamics::Cv_tot(const double temp_in, const unsigned int nk_irred, const unsigned int ns,
76+
const std::vector<std::vector<KpointList>> &kp_irred, const double *weight_k_irred,
77+
const double *const *eval_in) const -> double
8178
{
8279
int i;
8380
unsigned int ik, is;
@@ -118,10 +115,10 @@ double Thermodynamics::Cv_tot(const double temp_in, const unsigned int nk_irred,
118115
return ret;
119116
}
120117

121-
double Thermodynamics::Cv_anharm_correction(const double temp_in, const unsigned int nk_irred, const unsigned int ns,
122-
const std::vector<std::vector<KpointList>> &kp_irred,
123-
const double *weight_k_irred, const double *const *eval_in,
124-
const double *const *del_eval_in) const
118+
auto Thermodynamics::Cv_anharm_correction(const double temp_in, const unsigned int nk_irred, const unsigned int ns,
119+
const std::vector<std::vector<KpointList>> &kp_irred,
120+
const double *weight_k_irred, const double *const *eval_in,
121+
const double *const *del_eval_in) const -> double
125122
{
126123
int i;
127124
unsigned int ik, is;
@@ -164,9 +161,9 @@ double Thermodynamics::Cv_anharm_correction(const double temp_in, const unsigned
164161
return ret;
165162
}
166163

167-
double Thermodynamics::internal_energy(const double temp_in, const unsigned int nk_irred, const unsigned int ns,
168-
const std::vector<std::vector<KpointList>> &kp_irred,
169-
const double *weight_k_irred, const double *const *eval_in) const
164+
auto Thermodynamics::internal_energy(const double temp_in, const unsigned int nk_irred, const unsigned int ns,
165+
const std::vector<std::vector<KpointList>> &kp_irred, const double *weight_k_irred,
166+
const double *const *eval_in) const -> double
170167
{
171168
int i;
172169
unsigned int ik, is;
@@ -206,9 +203,9 @@ double Thermodynamics::internal_energy(const double temp_in, const unsigned int
206203
return ret * 0.5;
207204
}
208205

209-
double Thermodynamics::vibrational_entropy(const double temp_in, const unsigned int nk_irred, const unsigned int ns,
210-
const std::vector<std::vector<KpointList>> &kp_irred,
211-
const double *weight_k_irred, const double *const *eval_in) const
206+
auto Thermodynamics::vibrational_entropy(const double temp_in, const unsigned int nk_irred, const unsigned int ns,
207+
const std::vector<std::vector<KpointList>> &kp_irred,
208+
const double *weight_k_irred, const double *const *eval_in) const -> double
212209
{
213210
int i;
214211
unsigned int ik, is;
@@ -249,9 +246,9 @@ double Thermodynamics::vibrational_entropy(const double temp_in, const unsigned
249246
return -k_Boltzmann * ret;
250247
}
251248

252-
double Thermodynamics::free_energy_QHA(const double temp_in, const unsigned int nk_irred, const unsigned int ns,
253-
const std::vector<std::vector<KpointList>> &kp_irred,
254-
const double *weight_k_irred, const double *const *eval_in) const
249+
auto Thermodynamics::free_energy_QHA(const double temp_in, const unsigned int nk_irred, const unsigned int ns,
250+
const std::vector<std::vector<KpointList>> &kp_irred, const double *weight_k_irred,
251+
const double *const *eval_in) const -> double
255252
{
256253
int i;
257254
unsigned int ik, is;
@@ -302,25 +299,25 @@ double Thermodynamics::free_energy_QHA(const double temp_in, const unsigned int
302299
return temp_in * T_to_Ryd * ret;
303300
}
304301

305-
double Thermodynamics::disp2_avg(const double T_in, const unsigned int ncrd1, const unsigned int ncrd2,
306-
const unsigned int nk, const unsigned int ns, const double *const *xk_in,
307-
const double *const *eval_in, std::complex<double> ***evec_in) const
302+
auto Thermodynamics::disp2_avg(const double T_in, const unsigned int ncrd1, const unsigned int ncrd2,
303+
const unsigned int nk, const unsigned int ns, const double *const *xk_in,
304+
const double *const *eval_in, std::complex<double> ***evec_in) const -> double
308305
{
309-
const double cell_shift[3]{0, 0, 0};
306+
constexpr double cell_shift[3]{0, 0, 0};
310307
return disp_corrfunc(T_in, ncrd1, ncrd2, cell_shift, nk, ns, xk_in, eval_in, evec_in);
311308
}
312309

313-
double Thermodynamics::disp_corrfunc(const double T_in, const unsigned int ncrd1, const unsigned int ncrd2,
314-
const double cell_shift[3], const unsigned int nk, const unsigned int ns,
315-
const double *const *xk_in, const double *const *eval_in,
316-
std::complex<double> ***evec_in) const
310+
auto Thermodynamics::disp_corrfunc(const double T_in, const unsigned int ncrd1, const unsigned int ncrd2,
311+
const double cell_shift[3], const unsigned int nk, const unsigned int ns,
312+
const double *const *xk_in, const double *const *eval_in,
313+
std::complex<double> ***evec_in) const -> double
317314
{
318315
int i;
319-
int N = nk * ns;
316+
int const N = nk * ns;
320317
unsigned int ik, is;
321318
double omega;
322319
double phase;
323-
const std::complex<double> im(0.0, 1.0);
320+
constexpr std::complex<double> im(0.0, 1.0);
324321
double ret = 0.0;
325322

326323
if (classical) {
@@ -362,7 +359,7 @@ double Thermodynamics::disp_corrfunc(const double T_in, const unsigned int ncrd1
362359
return ret;
363360
}
364361

365-
double Thermodynamics::coth_T(const double omega, const double T) const
362+
auto Thermodynamics::coth_T(const double omega, const double T) const -> double
366363
{
367364
// This function returns coth(hbar*omega/2*kB*T)
368365

@@ -373,7 +370,7 @@ double Thermodynamics::coth_T(const double omega, const double T) const
373370
return 1.0 + 2.0 / (std::exp(2.0 * x) - 1.0);
374371
}
375372

376-
void Thermodynamics::compute_free_energy_bubble()
373+
auto Thermodynamics::compute_free_energy_bubble() -> void
377374
{
378375
const auto NT = static_cast<unsigned int>((system->Tmax - system->Tmin) / system->dT) + 1;
379376

@@ -392,7 +389,7 @@ void Thermodynamics::compute_free_energy_bubble()
392389
}
393390
}
394391

395-
void Thermodynamics::compute_FE_bubble(double **eval, std::complex<double> ***evec, double *FE_bubble_out) const
392+
auto Thermodynamics::compute_FE_bubble(double **eval, std::complex<double> ***evec, double *FE_bubble_out) const -> void
396393
{
397394
// This function calculates the free energy of the bubble diagram
398395
double omega_sum[2];
@@ -451,7 +448,7 @@ void Thermodynamics::compute_FE_bubble(double **eval, std::complex<double> ***ev
451448
triplet,
452449
1);
453450

454-
const int npair_uniq = triplet.size();
451+
const size_t npair_uniq = triplet.size();
455452

456453
arr_cubic[0] = ns * ik0 + is0;
457454

@@ -523,24 +520,21 @@ void Thermodynamics::compute_FE_bubble(double **eval, std::complex<double> ***ev
523520
deallocate(FE_tmp);
524521
}
525522

526-
void Thermodynamics::compute_FE_bubble_SCPH(double ***eval_in, std::complex<double> ****evec_in, double *FE_bubble)
523+
auto Thermodynamics::compute_FE_bubble_SCPH(double ***eval_in, std::complex<double> ****evec_in,
524+
double *FE_bubble) const -> void
527525
{
528526
// This function calculates the free energy from the bubble diagram
529527
// at the given temperature and lattice dynamics wavefunction
530-
int ik;
531-
int multi;
532-
double omega0, omega1, omega2, omega_sum[2];
528+
double omega_sum[2];
533529
double n0, n1, n2, nsum[2];
534530
const auto nk = dos->kmesh_dos->nk;
535531
const auto nk_reduced = dos->kmesh_dos->nk_irred;
536532
const auto ns = dynamical->neval;
537-
double v3_tmp;
538-
unsigned int ik0, ik1, ik2, is0, is1, is2, i0, iT;
533+
unsigned int i0, iT;
539534
unsigned int arr_cubic[3];
540535
const auto nks0 = nk_reduced * ns;
541-
unsigned int NT = static_cast<unsigned int>((system->Tmax - system->Tmin) / system->dT) + 1;
542-
double temp;
543-
double factor = -1.0 / (static_cast<double>(nk * nk) * 48.0);
536+
const unsigned int NT = static_cast<unsigned int>((system->Tmax - system->Tmin) / system->dT) + 1;
537+
const double factor = -1.0 / (static_cast<double>(nk * nk) * 48.0);
544538

545539
double *FE_local;
546540
double *FE_tmp;
@@ -558,9 +552,9 @@ void Thermodynamics::compute_FE_bubble_SCPH(double ***eval_in, std::complex<doub
558552
}
559553
}
560554

561-
auto startTime = std::chrono::system_clock::now();
555+
const auto startTime = std::chrono::system_clock::now();
562556
auto lastUpdate = startTime;
563-
bool isConsole = isOutputToConsole();
557+
const bool isConsole = isOutputToConsole();
564558

565559
unsigned int nk_tmp;
566560

@@ -573,11 +567,11 @@ void Thermodynamics::compute_FE_bubble_SCPH(double ***eval_in, std::complex<doub
573567
vks_l.push_back(-1);
574568
}
575569

576-
auto nks_tmp = vks_l.size();
570+
const auto nks_tmp = vks_l.size();
577571

578-
579-
for (iT = 0; iT < NT; ++iT)
572+
for (iT = 0; iT < NT; ++iT) {
580573
FE_local[iT] = 0.0;
574+
}
581575

582576
if (mympi->my_rank == 0) {
583577
std::cout << " Total number of modes per MPI process: " << nk_tmp << '\n';
@@ -587,8 +581,8 @@ void Thermodynamics::compute_FE_bubble_SCPH(double ***eval_in, std::complex<doub
587581

588582
if (vks_l[i0] != -1) {
589583

590-
ik0 = dos->kmesh_dos->kpoint_irred_all[vks_l[i0] / ns][0].knum;
591-
is0 = vks_l[i0] % ns;
584+
unsigned int const ik0 = dos->kmesh_dos->kpoint_irred_all[vks_l[i0] / ns][0].knum;
585+
unsigned int const is0 = vks_l[i0] % ns;
592586

593587
dos->kmesh_dos->get_unique_triplet_k(vks_l[i0] / ns,
594588
symmetry->SymmList,
@@ -597,43 +591,44 @@ void Thermodynamics::compute_FE_bubble_SCPH(double ***eval_in, std::complex<doub
597591
triplet,
598592
1);
599593

600-
int npair_uniq = triplet.size();
594+
const size_t npair_uniq = triplet.size();
601595

602596
arr_cubic[0] = ns * ik0 + is0;
603597

604598
for (iT = 0; iT < NT; ++iT)
605599
FE_tmp[iT] = 0.0;
606600

607-
for (ik = 0; ik < npair_uniq; ++ik) {
608-
multi = static_cast<double>(triplet[ik].group.size());
601+
for (size_t ik = 0; ik < npair_uniq; ++ik) {
602+
const auto multi = static_cast<double>(triplet[ik].group.size());
609603

610604
arr_cubic[0] = ns * ik0 + is0;
611605

612-
ik1 = triplet[ik].group[0].ks[0];
613-
ik2 = triplet[ik].group[0].ks[1];
606+
const unsigned int ik1 = triplet[ik].group[0].ks[0];
607+
const unsigned int ik2 = triplet[ik].group[0].ks[1];
614608

615-
for (is1 = 0; is1 < ns; ++is1) {
609+
for (unsigned int is1 = 0; is1 < ns; ++is1) {
616610
arr_cubic[1] = ns * ik1 + is1;
617611

618-
for (is2 = 0; is2 < ns; ++is2) {
612+
for (unsigned int is2 = 0; is2 < ns; ++is2) {
619613
arr_cubic[2] = ns * ik2 + is2;
620614

621615
for (iT = 0; iT < NT; ++iT) {
622616

623-
temp = system->Tmin + static_cast<double>(iT) * system->dT;
617+
const double temp = system->Tmin + static_cast<double>(iT) * system->dT;
624618

625-
omega0 = eval_in[iT][ik0][is0];
626-
omega1 = eval_in[iT][ik1][is1];
627-
omega2 = eval_in[iT][ik2][is2];
619+
const double omega0 = eval_in[iT][ik0][is0];
620+
const double omega1 = eval_in[iT][ik1][is1];
621+
const double omega2 = eval_in[iT][ik2][is2];
628622

629623
if (omega0 < eps8 || omega1 < eps8 || omega2 < eps8) continue;
630624

631625
omega_sum[0] = 1.0 / (omega0 + omega1 + omega2);
632626
omega_sum[1] = 1.0 / (-omega0 + omega1 + omega2);
633627

634-
v3_tmp = std::norm(
635-
anharmonic_core->V3(arr_cubic, dos->kmesh_dos->xk, eval_in[iT], evec_in[iT])) *
636-
static_cast<double>(multi);
628+
const double v3_tmp =
629+
std::norm(
630+
anharmonic_core->V3(arr_cubic, dos->kmesh_dos->xk, eval_in[iT], evec_in[iT])) *
631+
multi;
637632

638633
if (classical) {
639634
n0 = fC(omega0, temp);
@@ -656,16 +651,17 @@ void Thermodynamics::compute_FE_bubble_SCPH(double ***eval_in, std::complex<doub
656651
}
657652
}
658653
}
659-
double weight = static_cast<double>(dos->kmesh_dos->kpoint_irred_all[vks_l[i0] / ns].size());
660-
for (iT = 0; iT < NT; ++iT)
654+
const double weight = static_cast<double>(dos->kmesh_dos->kpoint_irred_all[vks_l[i0] / ns].size());
655+
for (iT = 0; iT < NT; ++iT) {
661656
FE_local[iT] += FE_tmp[iT] * weight;
657+
}
662658
}
663659
if (mympi->my_rank == 0) {
664660
auto currentTime = std::chrono::system_clock::now();
665-
long long totalElapsedTime =
661+
const long long totalElapsedTime =
666662
std::chrono::duration_cast<std::chrono::milliseconds>(currentTime - startTime).count();
667-
long long avgTimePerStep = (i0 == 0) ? 0 : totalElapsedTime / i0;
668-
long long timeRemaining = (i0 == 0) ? 0 : avgTimePerStep * (nks_tmp - i0 - 1);
663+
const long long avgTimePerStep = (i0 == 0) ? 0 : totalElapsedTime / i0;
664+
const long long timeRemaining = (i0 == 0) ? 0 : avgTimePerStep * (nks_tmp - i0 - 1);
669665
displayProgressBar(i0, nks_tmp - 1, std::cout, timeRemaining, isConsole, "Fe-bubble");
670666
lastUpdate = currentTime;
671667
if (i0 == nk_tmp - 1) std::cout << "\n done. \n\n" << std::flush;
@@ -682,9 +678,9 @@ void Thermodynamics::compute_FE_bubble_SCPH(double ***eval_in, std::complex<doub
682678
deallocate(FE_tmp);
683679
}
684680

685-
double Thermodynamics::FE_scph_correction(unsigned int iT, double **eval, std::complex<double> ***evec,
686-
double **eval_harm_renormalized,
687-
std::complex<double> ***evec_harm_renormalized) const
681+
auto Thermodynamics::FE_scph_correction(unsigned int iT, double **eval, std::complex<double> ***evec,
682+
double **eval_harm_renormalized,
683+
std::complex<double> ***evec_harm_renormalized) const -> double
688684
{
689685
using namespace Eigen;
690686
const auto nk = dos->kmesh_dos->nk;
@@ -735,7 +731,8 @@ double Thermodynamics::FE_scph_correction(unsigned int iT, double **eval, std::c
735731
return ret / static_cast<double>(nk);
736732
}
737733

738-
double Thermodynamics::compute_FE_total(unsigned int iT, double fe_qha, double dfe_scph = 0.0)
734+
auto Thermodynamics::compute_FE_total(const unsigned int iT, const double fe_qha, const double dfe_scph = 0.0) const
735+
-> double
739736
{
740737
double fe_total = fe_qha;
741738
// skip scph correction for QHA + structural optimization

‎anphon/thermodynamics.h‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -33,7 +33,7 @@ class Thermodynamics: protected Pointers
3333

3434
double Cv(const double omega, const double temp_in) const;
3535

36-
double Cv_classical(const double omega, const double temp_in) const;
36+
static double Cv_classical(const double omega, const double temp_in);
3737

3838
double fB(const double omega, const double temp_in) const;
3939

@@ -74,12 +74,12 @@ class Thermodynamics: protected Pointers
7474

7575
void compute_FE_bubble(double **, std::complex<double> ***, double *) const;
7676

77-
void compute_FE_bubble_SCPH(double ***eval_in, std::complex<double> ****evec_in, double *FE_bubble);
77+
void compute_FE_bubble_SCPH(double ***eval_in, std::complex<double> ****evec_in, double *FE_bubble) const;
7878

7979
double FE_scph_correction(unsigned int, double **, std::complex<double> ***, double **,
8080
std::complex<double> ***) const;
8181

82-
double compute_FE_total(unsigned int, double, double);
82+
double compute_FE_total(unsigned int, double, double) const;
8383
};
8484

8585
} // namespace PHON_NS

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