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Refactor: charge_mixing::set_mixing() (#3596)
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* move mixing_data object from public to private

* move kerker and inner_product functions from public to private

* move mix_rho_real() and mix_rho_recip() functions from public to private

* add some comments

* add some private parameters in charge_mixing.h

* define a get_mixing() to return mixing object

* fix bugs induced by new set_mixing()

* move parameters checks from esolver_ks::Init() to set_mixing()

* polish charge_mixing_test to protect set_mixing()

* fix a bug induced by negative mixing_beta_mag
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@WHUweiqingzhou
WHUweiqingzhou authored Feb 4, 2024
1 parent bbb6849 commit ec9e42f
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Showing 8 changed files with 274 additions and 143 deletions.
22 changes: 21 additions & 1 deletion source/module_elecstate/module_charge/charge_mixing.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -24,15 +24,35 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
const int& mixing_ndim_in,
const double& mixing_gg0_in,
const bool& mixing_tau_in,
const double& mixing_beta_mag_in)
const double& mixing_beta_mag_in,
const double& mixing_gg0_mag_in,
const double& mixing_gg0_min_in,
const double& mixing_angle_in,
const bool& mixing_dmr_in)
{
// get private mixing parameters
this->mixing_mode = mixing_mode_in;
this->mixing_beta = mixing_beta_in;
this->mixing_beta_mag = mixing_beta_mag_in;
this->mixing_ndim = mixing_ndim_in;
this->mixing_gg0 = mixing_gg0_in;
this->mixing_tau = mixing_tau_in;
this->mixing_gg0_mag = mixing_gg0_mag_in;
this->mixing_gg0_min = mixing_gg0_min_in;
this->mixing_angle = mixing_angle_in;
this->mixing_dmr = mixing_dmr_in;

// check the paramters
if (this->mixing_beta > 1.0 || this->mixing_beta < 0.0)
{
ModuleBase::WARNING_QUIT("Charge_Mixing", "You'd better set mixing_beta to [0.0, 1.0]!");
}
if (GlobalV::NSPIN >= 2 && this->mixing_beta_mag < 0.0)
{
ModuleBase::WARNING_QUIT("Charge_Mixing", "You'd better set mixing_beta_mag >= 0.0!");
}

// print into running.log
GlobalV::ofs_running<<"\n----------- Double Check Mixing Parameters Begin ------------"<<std::endl;
GlobalV::ofs_running<<"mixing_type: "<< this->mixing_mode <<std::endl;
GlobalV::ofs_running<<"mixing_beta: "<< this->mixing_beta <<std::endl;
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162 changes: 83 additions & 79 deletions source/module_elecstate/module_charge/charge_mixing.h
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Original file line number Diff line number Diff line change
Expand Up @@ -10,95 +10,65 @@
#include "module_cell/unitcell.h"
class Charge_Mixing
{
/// Charge_Mixing class
/// This class is used to mix charge density, kinetic energy density and real-space density matrix
/// This Charge_Mixing class offers the following interfaces:
/// 1. set_mixing() to set all private mixing parameters
/// 2. init_mixing() to initialize mixing, including allocating memory for mixing data and reset mixing
/// 3. mix_rho() to mix charge density
/// 4. mix_dmr() to mix real-space density matrix
/// how to use it:
/// you can (re)start a mixing by calling set_mixing() and init_mixing() before calling mix_rho() or mix_dmr()

public:
Charge_Mixing();
~Charge_Mixing();
Base_Mixing::Mixing* mixing = nullptr; ///< Mixing object to mix charge density, kinetic energy density and compensation density
Base_Mixing::Mixing_Data rho_mdata; ///< Mixing data for charge density
Base_Mixing::Mixing_Data tau_mdata; ///< Mixing data for kinetic energy density
Base_Mixing::Mixing_Data nhat_mdata; ///< Mixing data for compensation density
Base_Mixing::Mixing_Data dmr_mdata; ///< Mixing data for real space density matrix

Base_Mixing::Plain_Mixing* mixing_highf = nullptr; ///< The high_frequency part is mixed by plain mixing method.

/**
* @brief reset mixing
*
*/
void mix_reset();

/**
* @brief charge mixing
*
* @param chr pointer of Charge object
*/
void mix_rho(Charge* chr);

/**
* @brief density matrix mixing, only for LCAO
*
* @param DM pointer of DensityMatrix object
*/
void mix_dmr(elecstate::DensityMatrix<double, double>* DM);
void mix_dmr(elecstate::DensityMatrix<std::complex<double>, double>* DM);

/**
* @brief charge mixing for reciprocal space
*
*/
void mix_rho_recip_new(Charge* chr);

/**
* @brief charge mixing for real space
*
*/
void mix_rho_real(Charge* chr);

/**
* @brief Kerker screen method for reciprocal space
*
*/
void Kerker_screen_recip(std::complex<double>* rhog);
void Kerker_screen_recip_new(std::complex<double>* rhog);

/**
* @brief Kerker screen method for real space
*
*/
void Kerker_screen_real(double* rho);

/**
* @brief Inner product of two complex vectors
*
*/
double inner_product_recip(std::complex<double>* rho1, std::complex<double>* rho2);
double inner_product_recip_new1(std::complex<double>* rho1, std::complex<double>* rho2);
double inner_product_recip_new2(std::complex<double>* rho1, std::complex<double>* rho2);

/**
* @brief Inner product of two double vectors
*
*/
double inner_product_real(double* rho1, double* rho2);

/**
* @brief Set the mixing object
*
* @brief Set all private mixing paramters
* @param mixing_mode_in mixing mode: "plain", "broyden", "pulay"
* @param mixing_beta_in mixing beta
* @param mixing_ndim_in mixing ndim
* @param mixing_gg0_in mixing gg0 for Kerker screen
* @param mixing_tau_in whether to use tau mixing
* @param mixing_beta_mag_in mixing beta for magnetism
* @param mixing_gg0_mag_in mixing gg0 for Kerker screen for magnetism
* @param mixing_gg0_min_in minimum kerker coefficient
* @param mixing_angle_in mixing angle for nspin=4
* @param mixing_dmr_in whether to mixing real space density matrix
*/
void set_mixing(const std::string& mixing_mode_in,
const double& mixing_beta_in,
const int& mixing_ndim_in,
const double& mixing_gg0_in,
const bool& mixing_tau_in,
const double& mixing_beta_mag_in);
const double& mixing_beta_mag_in,
const double& mixing_gg0_mag_in,
const double& mixing_gg0_min_in,
const double& mixing_angle_in,
const bool& mixing_dmr_in);

/**
* @brief allocate memory of dmr_mdata
*
* @param nnr size of real-space density matrix
*/
void allocate_mixing_dmr(int nnr);

Expand All @@ -107,56 +77,90 @@ class Charge_Mixing
*
*/
double get_drho(Charge* chr, const double nelec);

// init pwrho and rhodpw

/**
* @brief Set the smooth and dense grids
*
* @param rhopw_in smooth grid
* @param rhodpw_in dense grid when double grid is used, otherwise same as rhopw
*/
void set_rhopw(ModulePW::PW_Basis* rhopw_in, ModulePW::PW_Basis* rhodpw_in);

// extracting parameters
// normally these parameters will not be used
// outside charge mixing, but Exx is using them
// as well as some other places
const std::string& get_mixing_mode() const
{
return mixing_mode;
}
double get_mixing_beta() const
{
return mixing_beta;
}
int get_mixing_ndim() const
{
return mixing_ndim;
}
double get_mixing_gg0() const
{
return mixing_gg0;
}
// extracting parameters normally these parameters will not be used outside charge mixing
// while Exx is using them as well as some other places
const std::string& get_mixing_mode() const {return mixing_mode;}
double get_mixing_beta() const {return mixing_beta;}
int get_mixing_ndim() const {return mixing_ndim;}
double get_mixing_gg0() const {return mixing_gg0;}
Base_Mixing::Mixing* get_mixing() const {return mixing;}

private:

// mixing_data
Base_Mixing::Mixing* mixing = nullptr; ///< Mixing object to mix charge density, kinetic energy density and compensation density
Base_Mixing::Mixing_Data rho_mdata; ///< Mixing data for charge density
Base_Mixing::Mixing_Data tau_mdata; ///< Mixing data for kinetic energy density
Base_Mixing::Mixing_Data nhat_mdata; ///< Mixing data for compensation density
Base_Mixing::Mixing_Data dmr_mdata; ///< Mixing data for real space density matrix
Base_Mixing::Plain_Mixing* mixing_highf = nullptr; ///< The high_frequency part is mixed by plain mixing method.

//======================================
// General parameters
// private mixing parameters
//======================================
std::string mixing_mode = "broyden"; ///< mixing mode: "plain", "broyden", "pulay"
double mixing_beta = 0.8; ///< mixing beta for density
double mixing_beta_mag = 1.6; ///< mixing beta for magnetism
int mixing_ndim = 8; ///< mixing ndim for broyden and pulay
double mixing_gg0 = 0.0; ///< mixing gg0 for Kerker screen
bool mixing_tau = false; ///< whether to use tau mixing
double mixing_gg0_mag = 0.0; ///< mixing gg0 for Kerker screen for magnetism
double mixing_gg0_min = 0.1; ///< minimum kerker coefficient
double mixing_angle = 0.0; ///< mixing angle for nspin=4
bool mixing_dmr = false; ///< whether to mixing real space density matrix

bool new_e_iteration = true;

ModulePW::PW_Basis* rhopw = nullptr; ///< smooth grid
ModulePW::PW_Basis* rhodpw = nullptr; ///< dense grid, same as rhopw for ncpp.
// bool autoset = false;

private:
/**
* @brief charge mixing for reciprocal space
* @param chr pointer of Charge object
*/
void mix_rho_recip_new(Charge* chr);

/**
* @brief charge mixing for real space
* @param chr pointer of Charge object
*/
void mix_rho_real(Charge* chr);

/**
* @brief Kerker screen method for reciprocal space
* @param rhog charge density in reciprocal space
*/
void Kerker_screen_recip(std::complex<double>* rhog);
void Kerker_screen_recip_new(std::complex<double>* rhog);

/**
* @brief Kerker screen method for real space
* @param rho charge density in real space
*/
void Kerker_screen_real(double* rho);

/**
* @brief Inner product of two complex vectors
*
*/
double inner_product_recip(std::complex<double>* rho1, std::complex<double>* rho2);
double inner_product_recip_new1(std::complex<double>* rho1, std::complex<double>* rho2);
double inner_product_recip_new2(std::complex<double>* rho1, std::complex<double>* rho2);

/**
* @brief Inner product of two double vectors
*
*/
double inner_product_real(double* rho1, double* rho2);

double rhog_dot_product(const std::complex<double>* const* const rhog1,
const std::complex<double>* const* const rhog2) const;

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