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Refactor: move rho_mag from Charge into Charge_Mixing, making t…
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…hem independent of each other (deepmodeling#3435)

* move the code about recipical magnetic density from Charge to Charge_Mixing

* move the code about real magnetic density from Charge to Charge_Mixing

* replace _ngmc by npw

* delete rho_mag and rhog_mag in Charge

* fix some bugs

* delete AutoSetTest in charge_mixing_test

* move renormalize_rho() outside Charge_Mixing

* delete the mocks of rho_mag/renormalize_rho/sum_rho in charge_mixing_test
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@WHUweiqingzhou
WHUweiqingzhou authored Jan 5, 2024
1 parent 7626e80 commit e6d6df4
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Showing 5 changed files with 71 additions and 373 deletions.
107 changes: 0 additions & 107 deletions source/module_elecstate/module_charge/charge.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -258,113 +258,6 @@ void Charge::renormalize_rho(void)
return;
}

// for real space magnetic density
void Charge::get_rho_mag(void)
{
ModuleBase::TITLE("Charge", "get_rho_tot_mag");

for (int ir = 0; ir < nrxx; ir++)
{
rho_mag[ir] = rho[0][ir] + rho[1][ir];
rho_mag_save[ir] = rho_save[0][ir] + rho_save[1][ir];
}
for (int ir = 0; ir < nrxx; ir++)
{
rho_mag[ir + nrxx] = rho[0][ir] - rho[1][ir];
rho_mag_save[ir + nrxx] = rho_save[0][ir] - rho_save[1][ir];
}
return;
}

void Charge::get_rho_from_mag(void)
{
ModuleBase::TITLE("Charge", "get_rho_from_mag");
for (int is = 0; is < nspin; is++)
{
ModuleBase::GlobalFunc::ZEROS(rho[is], nrxx);
//ModuleBase::GlobalFunc::ZEROS(rho_save[is], nrxx);
}
for (int ir = 0; ir < nrxx; ir++)
{
rho[0][ir] = 0.5 * (rho_mag[ir] + rho_mag[ir+nrxx]);
rho[1][ir] = 0.5 * (rho_mag[ir] - rho_mag[ir+nrxx]);
}

return;
}

void Charge::allocate_rho_mag(void)
{
rho_mag = new double[nrxx * nspin];
rho_mag_save = new double[nrxx * nspin];

ModuleBase::GlobalFunc::ZEROS(rho_mag, nrxx * nspin);
ModuleBase::GlobalFunc::ZEROS(rho_mag_save, nrxx * nspin);

return;
}

void Charge::destroy_rho_mag(void)
{
delete[] rho_mag;
delete[] rho_mag_save;

return;
}

// for reciprocal space magnetic density
void Charge::get_rhog_mag(void)
{
ModuleBase::TITLE("Charge", "get_rhog_tot_mag");

for (int ig = 0; ig < ngmc; ig++)
{
rhog_mag[ig] = rhog[0][ig] + rhog[1][ig];
rhog_mag_save[ig] = rhog_save[0][ig] + rhog_save[1][ig];
}
for (int ig = 0; ig < ngmc; ig++)
{
rhog_mag[ig + ngmc] = rhog[0][ig] - rhog[1][ig];
rhog_mag_save[ig + ngmc] = rhog_save[0][ig] - rhog_save[1][ig];
}
return;
}

void Charge::get_rhog_from_mag(void)
{
ModuleBase::TITLE("Charge", "get_rhog_from_mag");
for (int is = 0; is < nspin; is++)
{
ModuleBase::GlobalFunc::ZEROS(rhog[is], ngmc);
}
for (int ig = 0; ig < ngmc; ig++)
{
rhog[0][ig] = 0.5 * (rhog_mag[ig] + rhog_mag[ig+ngmc]);
rhog[1][ig] = 0.5 * (rhog_mag[ig] - rhog_mag[ig+ngmc]);
}

return;
}

void Charge::allocate_rhog_mag(void)
{
rhog_mag = new std::complex<double>[ngmc * nspin];
rhog_mag_save = new std::complex<double>[ngmc * nspin];

ModuleBase::GlobalFunc::ZEROS(rhog_mag, ngmc * nspin);
ModuleBase::GlobalFunc::ZEROS(rhog_mag_save, ngmc * nspin);

return;
}

void Charge::destroy_rhog_mag(void)
{
delete[] rhog_mag;
delete[] rhog_mag_save;

return;
}

//-------------------------------------------------------
// superposition of atomic charges contained in the array
// rho_at (read from pseudopotential files)
Expand Down
47 changes: 0 additions & 47 deletions source/module_elecstate/module_charge/charge.h
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Original file line number Diff line number Diff line change
Expand Up @@ -36,12 +36,6 @@ class Charge
double **rho = nullptr;
double **rho_save = nullptr;

// for magnetic density, onyl support nspin=2 now
double *rho_mag = nullptr;
double *rho_mag_save = nullptr;
std::complex<double> *rhog_mag = nullptr;
std::complex<double> *rhog_mag_save = nullptr;

std::complex<double> **rhog = nullptr;
std::complex<double> **rhog_save = nullptr;

Expand Down Expand Up @@ -89,47 +83,6 @@ class Charge

void renormalize_rho(void);

// for magnetic density
/**
* @brief allocate rho_mag[is*nnrx] and rho_mag_save[is*nnrx]
*/
void allocate_rho_mag(void);

/**
* @brief destroy rho_mag[is*nnrx] and rho_mag_save[is*nnrx]
*/
void destroy_rho_mag(void);

/**
* @brief get rho_mag[is*nnrx]
*/
void get_rho_mag(void);

/**
* @brief get rho[is][nnrx] from rho_mag[is*nnrx]
*/
void get_rho_from_mag(void);

/**
* @brief // allocate rhog_mag[is*ngmc] and rhog_mag_save[is*ngmc]
*/
void allocate_rhog_mag(void);

/**
* @brief destroy rhog_mag[is*ngmc] and rhog_mag_save[is*ngmc]
*/
void destroy_rhog_mag(void);

/**
* @brief get rhog_mag[is*ngmc]
*/
void get_rhog_mag(void);

/**
* @brief get rhog[is][nnrx] from rhog_mag[is*ngmc]
*/
void get_rhog_from_mag(void);

double sum_rho(void) const;

void save_rho_before_sum_band(void);
Expand Down
86 changes: 70 additions & 16 deletions source/module_elecstate/module_charge/charge_mixing.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -319,11 +319,30 @@ void Charge_Mixing::mix_rho_recip_new(Charge* chr)
}
else if (GlobalV::NSPIN == 2)
{
chr->allocate_rhog_mag();
chr->get_rhog_mag();
rhog_in = chr->rhog_mag_save;
rhog_out = chr->rhog_mag;
// magnetic density
std::complex<double> *rhog_mag = nullptr;
std::complex<double> *rhog_mag_save = nullptr;
const int npw = this->rhopw->npw;
// allocate rhog_mag[is*ngmc] and rhog_mag_save[is*ngmc]
rhog_mag = new std::complex<double>[npw * GlobalV::NSPIN];
rhog_mag_save = new std::complex<double>[npw * GlobalV::NSPIN];
ModuleBase::GlobalFunc::ZEROS(rhog_mag, npw * GlobalV::NSPIN);
ModuleBase::GlobalFunc::ZEROS(rhog_mag_save, npw * GlobalV::NSPIN);
// get rhog_mag[is*ngmc] and rhog_mag_save[is*ngmc]
for (int ig = 0; ig < npw; ig++)
{
rhog_mag[ig] = chr->rhog[0][ig] + chr->rhog[1][ig];
rhog_mag_save[ig] = chr->rhog_save[0][ig] + chr->rhog_save[1][ig];
}
for (int ig = 0; ig < npw; ig++)
{
rhog_mag[ig + npw] = chr->rhog[0][ig] - chr->rhog[1][ig];
rhog_mag_save[ig + npw] = chr->rhog_save[0][ig] - chr->rhog_save[1][ig];
}
//
rhog_in = rhog_mag_save;
rhog_out = rhog_mag;
//
auto screen = std::bind(&Charge_Mixing::Kerker_screen_recip_new, this, std::placeholders::_1);
auto twobeta_mix
= [this, npw](std::complex<double>* out, const std::complex<double>* in, const std::complex<double>* sres) {
Expand All @@ -346,9 +365,19 @@ void Charge_Mixing::mix_rho_recip_new(Charge* chr)
this->mixing->push_data(this->rho_mdata, rhog_in, rhog_out, screen, twobeta_mix, true);
this->mixing->cal_coef(this->rho_mdata, inner_product_new);
this->mixing->mix_data(this->rho_mdata, rhog_out);
// get rhog[is][ngmc] from rhog_mag[is*ngmc]
for (int is = 0; is < GlobalV::NSPIN; is++)
{
ModuleBase::GlobalFunc::ZEROS(chr->rhog[is], npw);
}
for (int ig = 0; ig < npw; ig++)
{
chr->rhog[0][ig] = 0.5 * (rhog_mag[ig] + rhog_mag[ig+npw]);
chr->rhog[1][ig] = 0.5 * (rhog_mag[ig] - rhog_mag[ig+npw]);
}
// delete
chr->get_rhog_from_mag();
chr->destroy_rhog_mag();
delete[] rhog_mag;
delete[] rhog_mag_save;
}
else if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE <= 0)
{
Expand Down Expand Up @@ -472,9 +501,6 @@ void Charge_Mixing::mix_rho_recip_new(Charge* chr)
}
}

// renormalize rho in R-space would induce a error in K-space
//chr->renormalize_rho();

// For kinetic energy density
if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
{
Expand Down Expand Up @@ -542,11 +568,29 @@ void Charge_Mixing::mix_rho_real(Charge* chr)
}
else if (GlobalV::NSPIN == 2)
{
chr->allocate_rho_mag();
chr->get_rho_mag();
rhor_in = chr->rho_mag_save;
rhor_out = chr->rho_mag;
// magnetic density
double *rho_mag = nullptr;
double *rho_mag_save = nullptr;
const int nrxx = this->rhopw->nrxx;
// allocate rho_mag[is*nnrx] and rho_mag_save[is*nnrx]
rho_mag = new double[nrxx * GlobalV::NSPIN];
rho_mag_save = new double[nrxx * GlobalV::NSPIN];
ModuleBase::GlobalFunc::ZEROS(rho_mag, nrxx * GlobalV::NSPIN);
ModuleBase::GlobalFunc::ZEROS(rho_mag_save, nrxx * GlobalV::NSPIN);
// get rho_mag[is*nnrx] and rho_mag_save[is*nnrx]
for (int ir = 0; ir < nrxx; ir++)
{
rho_mag[ir] = chr->rho[0][ir] + chr->rho[1][ir];
rho_mag_save[ir] = chr->rho_save[0][ir] + chr->rho_save[1][ir];
}
for (int ir = 0; ir < nrxx; ir++)
{
rho_mag[ir + nrxx] = chr->rho[0][ir] - chr->rho[1][ir];
rho_mag_save[ir + nrxx] = chr->rho_save[0][ir] - chr->rho_save[1][ir];
}
//
rhor_in = rho_mag_save;
rhor_out = rho_mag;
auto screen = std::bind(&Charge_Mixing::Kerker_screen_real, this, std::placeholders::_1);
auto twobeta_mix
= [this, nrxx](double* out, const double* in, const double* sres) {
Expand All @@ -571,9 +615,20 @@ void Charge_Mixing::mix_rho_real(Charge* chr)
= std::bind(&Charge_Mixing::inner_product_real, this, std::placeholders::_1, std::placeholders::_2);
this->mixing->cal_coef(this->rho_mdata, inner_product);
this->mixing->mix_data(this->rho_mdata, rhor_out);
// get new rho[is][nrxx] from rho_mag[is*nrxx]
for (int is = 0; is < GlobalV::NSPIN; is++)
{
ModuleBase::GlobalFunc::ZEROS(chr->rho[is], nrxx);
//ModuleBase::GlobalFunc::ZEROS(rho_save[is], nrxx);
}
for (int ir = 0; ir < nrxx; ir++)
{
chr->rho[0][ir] = 0.5 * (rho_mag[ir] + rho_mag[ir+nrxx]);
chr->rho[1][ir] = 0.5 * (rho_mag[ir] - rho_mag[ir+nrxx]);
}
// delete
chr->get_rho_from_mag();
chr->destroy_rho_mag();
delete[] rho_mag;
delete[] rho_mag_save;
}
else if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE <= 0)
{
Expand Down Expand Up @@ -668,7 +723,6 @@ void Charge_Mixing::mix_rho_real(Charge* chr)
delete[] rho_magabs_save;
}

chr->renormalize_rho();
double *taur_out, *taur_in;
if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
{
Expand Down
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