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Merge branch 'develop' of github.com:ttadano/alamode into develop
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@ttadano
ttadano committed May 3, 2018
2 parents d971e10 + 7420b7e commit 3841d76
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Showing 3 changed files with 71 additions and 51 deletions.
85 changes: 53 additions & 32 deletions anphon/scph.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -187,20 +187,19 @@ void Scph::exec_scph()
double Tmax = system->Tmax;
double dT = system->dT;

double ***eval_anharm;
std::complex<double> ****evec_anharm;
std::complex<double> ****delta_dymat_scph;
double ***eval_anharm = nullptr;
std::complex<double> ****evec_anharm = nullptr;
std::complex<double> ****delta_dymat_scph = nullptr;


unsigned int NT = static_cast<unsigned int>((Tmax - Tmin) / dT) + 1;
auto NT = static_cast<unsigned int>((Tmax - Tmin) / dT) + 1;

MPI_Bcast(&restart_scph, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD);
MPI_Bcast(&selfenergy_offdiagonal, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD);
MPI_Bcast(&ialgo, 1, MPI_UNSIGNED, 0, MPI_COMM_WORLD);

// if (mympi->my_rank == 0) {
memory->allocate(delta_dymat_scph, NT, ns, ns, nk_interpolate);
memory->allocate(eval_anharm, NT, nk_ref, ns);
memory->allocate(evec_anharm, NT, nk_ref, ns, ns);
// }

if (restart_scph) {

Expand All @@ -218,18 +217,35 @@ void Scph::exec_scph()
}
}

for (unsigned int iT = 0; iT < NT; ++iT) {
// if (mympi->my_rank == 0) {
memory->allocate(eval_anharm, NT, nk_ref, ns);
memory->allocate(evec_anharm, NT, nk_ref, ns, ns); // This requires lots of RAM

for (auto iT = 0; iT < NT; ++iT) {
exec_interpolation(delta_dymat_scph[iT],
eval_anharm[iT],
evec_anharm[iT]);
}
// }
// if (delta_dymat_scph) {
memory->deallocate(delta_dymat_scph);
// }

if (kpoint->kpoint_mode == 2) {
if (thermodynamics->calc_FE_bubble) {

/*
if (mympi->my_rank > 0) {
memory->allocate(eval_anharm, NT, nk_ref, ns);
memory->allocate(evec_anharm, NT, nk_ref, ns, ns); // Memory intensive
}
MPI_Bcast(&eval_anharm[0][0][0], NT * nk_ref * ns, MPI_DOUBLE, 0, MPI_COMM_WORLD);
mpi_bcast_complex(evec_anharm, NT, nk_ref, ns);
*/
thermodynamics->compute_free_energy_bubble_SCPH(eval_anharm,
evec_anharm);
}

}

if (mympi->my_rank == 0) {
Expand All @@ -248,9 +264,12 @@ void Scph::exec_scph()
}
}

memory->deallocate(eval_anharm);
memory->deallocate(evec_anharm);
memory->deallocate(delta_dymat_scph);
if (eval_anharm) {
memory->deallocate(eval_anharm);
}
if (evec_anharm) {
memory->deallocate(evec_anharm);
}
}


Expand Down Expand Up @@ -3533,43 +3552,45 @@ void Scph::mpi_bcast_complex(std::complex<double> ****data,
{
#ifdef MPI_COMPLEX16
MPI_Bcast(&data[0][0][0][0], NT * nk * ns * ns, MPI_COMPLEX16, 0, MPI_COMM_WORLD);
#elif defined MPI_DOUBLE_COMPLEX
MPI_Bcast(&data[0][0][0][0], NT * nk * ns * ns, MPI_DOUBLE_COMPLEX, 0, MPI_COMM_WORLD);
#else
unsigned int i, iT, ik, is, js;
double ****data_real, ****data_imag;
unsigned int iT, ik, is, js;
double ***data_real, ***data_imag;

memory->allocate(data_real, NT, ns, ns, nk);
memory->allocate(data_imag, NT, ns, ns, nk);
memory->allocate(data_real, ns, ns, nk);
memory->allocate(data_imag, ns, ns, nk);

if (mympi->my_rank == 0) {
for (iT = 0; iT < NT; ++iT) {
for (iT = 0; iT < NT; ++iT) {

if (mympi->my_rank == 0) {
for (is = 0; is < ns; ++is) {
for (js = 0; js < ns; ++js) {
for (ik = 0; ik < nk; ++ik) {

data_real[iT][is][js][ik] = data[iT][is][js][ik].real();
data_imag[iT][is][js][ik] = data[iT][is][js][ik].imag();
data_real[is][js][ik] = data[iT][is][js][ik].real();
data_imag[is][js][ik] = data[iT][is][js][ik].imag();
}
}
}
}
}

MPI_Bcast(&data_real[0][0][0][0], NT * nk * ns * ns, MPI_DOUBLE, 0, MPI_COMM_WORLD);
MPI_Bcast(&data_imag[0][0][0][0], NT * nk * ns * ns, MPI_DOUBLE, 0, MPI_COMM_WORLD);
MPI_Bcast(&data_real[0][0][0], nk * ns * ns, MPI_DOUBLE, 0, MPI_COMM_WORLD);
MPI_Bcast(&data_imag[0][0][0], nk * ns * ns, MPI_DOUBLE, 0, MPI_COMM_WORLD);

if (mympi->my_rank > 0) {
for (iT = 0; iT < NT; ++iT) {
for (is = 0; is < ns; ++is) {
for (js = 0; js < ns; ++js) {
for (ik = 0; ik < nk; ++ik) {
data[iT][is][js][ik]
= std::complex<double>(data_real[iT][is][js][ik],
data_imag[iT][is][js][ik]);
if (mympi->my_rank > 0) {
for (iT = 0; iT < NT; ++iT) {
for (is = 0; is < ns; ++is) {
for (js = 0; js < ns; ++js) {
for (ik = 0; ik < nk; ++ik) {
data[iT][is][js][ik]
= std::complex<double>(data_real[is][js][ik],
data_imag[is][js][ik]);
}
}
}
}
}

}

memory->deallocate(data_real);
Expand Down
24 changes: 12 additions & 12 deletions anphon/thermodynamics.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -399,9 +399,9 @@ void Thermodynamics::compute_free_energy_bubble()

memory->allocate(FE_bubble, NT);

Calc_FE_bubble(dynamical->eval_phonon,
dynamical->evec_phonon,
FE_bubble);
compute_FE_bubble(dynamical->eval_phonon,
dynamical->evec_phonon,
FE_bubble);

if (mympi->my_rank == 0) {
std::cout << " done!" << std::endl << std::endl;
Expand All @@ -424,17 +424,17 @@ void Thermodynamics::compute_free_energy_bubble_SCPH(double ***eval_scph,

memory->allocate(FE_bubble, NT);

Calc_FE_bubble_SCPH(eval_scph, evec_scph, FE_bubble);
compute_FE_bubble_SCPH(eval_scph, evec_scph, FE_bubble);

if (mympi->my_rank == 0) {
std::cout << " done!" << std::endl << std::endl;
}
}


void Thermodynamics::Calc_FE_bubble(double **eval,
std::complex<double> ***evec,
double *FE_bubble)
void Thermodynamics::compute_FE_bubble(double **eval,
std::complex<double> ***evec,
double *FE_bubble)
{
// This function calculates the free energy of the bubble diagram
int i;
Expand Down Expand Up @@ -554,9 +554,9 @@ void Thermodynamics::Calc_FE_bubble(double **eval,
}


void Thermodynamics::Calc_FE_bubble_SCPH(double ***eval,
std::complex<double> ****evec,
double *FE_bubble)
void Thermodynamics::compute_FE_bubble_SCPH(double ***eval,
std::complex<double> ****evec,
double *FE_bubble)
{
// This function calculates the free energy of the bubble diagram
int i;
Expand Down Expand Up @@ -646,8 +646,8 @@ void Thermodynamics::Calc_FE_bubble_SCPH(double ***eval,
omega_sum[0] = 1.0 / (omega0 + omega1 + omega2);
omega_sum[1] = 1.0 / (-omega0 + omega1 + omega2);

v3_tmp = std::norm(anharmonic_core->V3(arr_cubic, eval[iT], evec[iT])) * static_cast<double>
(multi);
v3_tmp = std::norm(anharmonic_core->V3(arr_cubic, eval[iT], evec[iT]))
* static_cast<double>(multi);

temp = system->Tmin + static_cast<double>(iT) * system->dT;
n0 = thermodynamics->fB(omega0, temp);
Expand Down
13 changes: 6 additions & 7 deletions anphon/thermodynamics.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -66,13 +66,12 @@ namespace PHON_NS
void compute_free_energy_bubble_SCPH(double ***,
std::complex<double> ****);

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

void Calc_FE_bubble(double **,
std::complex<double> ***,
double *);

void Calc_FE_bubble_SCPH(double ***,
std::complex<double> ****,
double *);
void compute_FE_bubble_SCPH(double ***,
std::complex<double> ****,
double *);
};
}

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