From a6631a6addf00cdcb9941145c96c7b1eb54cc2f8 Mon Sep 17 00:00:00 2001
From: Mohan Chen <mohanchen@pku.edu.cn>
Date: Sat, 30 Nov 2024 09:54:28 +0800
Subject: [PATCH] Update elecstate_pw.h (#5651)

* Update elecstate_pw.h

* [pre-commit.ci lite] apply automatic fixes

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
---
 source/module_elecstate/elecstate_pw.h | 50 ++++++++++++++++----------
 1 file changed, 32 insertions(+), 18 deletions(-)

diff --git a/source/module_elecstate/elecstate_pw.h b/source/module_elecstate/elecstate_pw.h
index 408dd76a96..d879d872ac 100644
--- a/source/module_elecstate/elecstate_pw.h
+++ b/source/module_elecstate/elecstate_pw.h
@@ -17,6 +17,7 @@ class ElecStatePW : public ElecState
 {
   private:
     using Real = typename GetTypeReal<T>::type;
+
   public:
     ElecStatePW(ModulePW::PW_Basis_K* wfc_basis_in,
                 Charge* chg_in,
@@ -26,46 +27,59 @@ class ElecStatePW : public ElecState
                 ModulePW::PW_Basis* rhodpw_in,
                 ModulePW::PW_Basis* rhopw_in,
                 ModulePW::PW_Basis_Big* bigpw_in);
-    // void init(Charge* chg_in):charge(chg_in){} override;
 
     ~ElecStatePW();
-    // interface for HSolver to calculate rho from Psi
+
+    //! interface for HSolver to calculate rho from Psi
     virtual void psiToRho(const psi::Psi<T, Device>& psi);
-    // return current electronic density rho, as a input for constructing Hamiltonian
-    // const double* getRho(int spin) const override;
-    virtual void cal_tau(const psi::Psi<T, Device>& psi);
 
-    // update charge density for next scf step
-    // void getNewRho() override;
+    virtual void cal_tau(const psi::Psi<T, Device>& psi);
 
     Real* becsum = nullptr;
-    // init rho_data and kin_r_data
+
+    //! init rho_data and kin_r_data
     void init_rho_data();
-    Real ** rho = nullptr, ** kin_r = nullptr; //[Device] [spin][nrxx] rho and kin_r
+    Real** rho = nullptr; 
+    Real** kin_r = nullptr; //[Device] [spin][nrxx] rho and kin_r
 
   protected:
+
     ModulePW::PW_Basis* rhopw_smooth = nullptr;
+
     ModulePW::PW_Basis_K* basis = nullptr;
+
     UnitCell* ucell = nullptr;
+
     const pseudopot_cell_vnl* ppcell = nullptr;
 
-    // calculate electronic charge density on grid points or density matrix in real space
-    // the consequence charge density rho saved into rho_out, preparing for charge mixing.
+    //! calculate electronic charge density on grid points or density matrix in real space
+    //! the consequence charge density rho saved into rho_out, preparing for charge mixing.
     void updateRhoK(const psi::Psi<T, Device>& psi); // override;
-    // sum over all pools for rho and ebands
+    
+    //! sum over all pools for rho and ebands
     void parallelK();
-    // calcualte rho for each k
+    
+    //! calcualte rho for each k
     void rhoBandK(const psi::Psi<T, Device>& psi);
-    // add to the charge density in reciprocal space the part which is due to the US augmentation.
+    
+    //! add to the charge density in reciprocal space the part which is due to the US augmentation.
     void add_usrho(const psi::Psi<T, Device>& psi);
-    // \sum_lm Q_lm(r) \sum_i <psi_i|beta_l><beta_m|psi_i> w_i
+
+    //! Non-local pseudopotentials
+    //! \sum_lm Q_lm(r) \sum_i <psi_i|beta_l><beta_m|psi_i> w_i
     void addusdens_g(const Real* becsum, T* rhog);
 
     Device * ctx = {};
+
     bool init_rho = false;
+
     mutable T* vkb = nullptr;
-    Real * rho_data = nullptr, * kin_r_data = nullptr;
-    T * wfcr = nullptr, * wfcr_another_spin = nullptr;
+
+    Real* rho_data = nullptr; 
+    Real* kin_r_data = nullptr;
+    T* wfcr = nullptr; 
+    T* wfcr_another_spin = nullptr;
+
   private:
     using meta_op = hamilt::meta_pw_op<Real, Device>;
     using elecstate_pw_op = elecstate::elecstate_pw_op<Real, Device>;
@@ -85,4 +99,4 @@ class ElecStatePW : public ElecState
 
 } // namespace elecstate
 
-#endif
\ No newline at end of file
+#endif