Refactor: add XC_Functional::get_has_kedf() (#5879)

* Refactor: remove elecstate_getters * Refactor: add XC_Functional::get_has_kedf() * Refactor: update unit tests * [pre-commit.ci lite] apply automatic fixes * Refactor: rename has_kedf to ked_flag --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
deepmodeling · Jan 24, 2025 · 46797ad · 46797ad
1 parent 602ebe5
commit 46797ad
Show file tree

Hide file tree

Showing 42 changed files with 234 additions and 287 deletions.
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -651,7 +651,6 @@ OBJS_SRCPW=H_Ewald_pw.o\
     vnl_op.o\
     global.o\
     magnetism.o\
-    elecstate_getters.o\
     occupy.o\
     structure_factor.o\
     structure_factor_k.o\

diff --git a/source/module_elecstate/CMakeLists.txt b/source/module_elecstate/CMakeLists.txt
@@ -1,6 +1,5 @@
 list(APPEND objects
     elecstate.cpp
-    elecstate_getters.cpp
     elecstate_energy_terms.cpp
     elecstate_energy.cpp
     elecstate_exx.cpp

diff --git a/source/module_elecstate/elecstate_energy.cpp b/source/module_elecstate/elecstate_energy.cpp
@@ -1,7 +1,7 @@
 #include "elecstate.h"
-#include "elecstate_getters.h"
 #include "module_base/global_variable.h"
 #include "module_base/parallel_reduce.h"
+#include "module_hamilt_general/module_xc/xc_functional.h"
 #include "module_parameter/parameter.h"
 
 #include <cmath>
@@ -103,7 +103,7 @@ double ElecState::cal_delta_eband(const UnitCell& ucell) const
     const double* v_eff = this->pot->get_effective_v(0);
     const double* v_fixed = this->pot->get_fixed_v();
     const double* v_ofk = nullptr;
-    const bool v_ofk_flag = (get_xc_func_type() == 3 || get_xc_func_type() == 5);
+    const bool v_ofk_flag = (XC_Functional::get_ked_flag());
 #ifdef USE_PAW
     if (PARAM.inp.use_paw)
     {
@@ -208,14 +208,14 @@ double ElecState::cal_delta_escf() const
     const double* v_fixed = this->pot->get_fixed_v();
     const double* v_ofk = nullptr;
 
-    if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
+    if (XC_Functional::get_ked_flag())
     {
         v_ofk = this->pot->get_effective_vofk(0);
     }
     for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++)
     {
         descf -= (this->charge->rho[0][ir] - this->charge->rho_save[0][ir]) * (v_eff[ir] - v_fixed[ir]);
-        if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
+        if (XC_Functional::get_ked_flag())
         {
             // cause in the get_effective_vofk, the func will return nullptr
             assert(v_ofk != nullptr);
@@ -226,14 +226,14 @@ double ElecState::cal_delta_escf() const
     if (PARAM.inp.nspin == 2)
     {
         v_eff = this->pot->get_effective_v(1);
-        if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
+        if (XC_Functional::get_ked_flag())
         {
             v_ofk = this->pot->get_effective_vofk(1);
         }
         for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++)
         {
             descf -= (this->charge->rho[1][ir] - this->charge->rho_save[1][ir]) * (v_eff[ir] - v_fixed[ir]);
-            if (get_xc_func_type() == 3 || get_xc_func_type() == 5)
+            if (XC_Functional::get_ked_flag())
             {
                 descf -= (this->charge->kin_r[1][ir] - this->charge->kin_r_save[1][ir]) * v_ofk[ir];
             }

diff --git a/source/module_elecstate/elecstate_getters.cpp b/source/module_elecstate/elecstate_getters.cpp
diff --git a/source/module_elecstate/elecstate_getters.h b/source/module_elecstate/elecstate_getters.h
diff --git a/source/module_elecstate/elecstate_lcao.cpp b/source/module_elecstate/elecstate_lcao.cpp
@@ -63,7 +63,7 @@ void ElecStateLCAO<std::complex<double>>::psiToRho(const psi::Psi<std::complex<d
     Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
     this->gint_k->cal_gint(&inout);
 
-    if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+    if (XC_Functional::get_ked_flag())
     {
         elecstate::lcao_cal_tau_k(gint_k, this->charge);
     }
@@ -98,7 +98,7 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
 
     this->gint_gamma->cal_gint(&inout);
 
-    if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+    if (XC_Functional::get_ked_flag())
     {
         elecstate::lcao_cal_tau_gamma(gint_gamma, this->charge);
     }
@@ -161,7 +161,7 @@ void ElecStateLCAO<double>::dmToRho(std::vector<double*> pexsi_DM, std::vector<d
     this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint
     Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
     this->gint_gamma->cal_gint(&inout);
-    if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+    if (XC_Functional::get_ked_flag())
     {
         for (int is = 0; is < PARAM.inp.nspin; is++)
         {

diff --git a/source/module_elecstate/elecstate_print.cpp b/source/module_elecstate/elecstate_print.cpp
@@ -1,5 +1,4 @@
 #include "elecstate.h"
-#include "elecstate_getters.h"
 #include "module_base/formatter.h"
 #include "module_base/global_variable.h"
 #include "module_base/parallel_common.h"
@@ -461,7 +460,7 @@ void ElecState::print_etot(const Magnetism& magnet,
             break;
         }
         std::vector<double> drho = {scf_thr};
-        if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5)
+        if (XC_Functional::get_ked_flag())
         {
             drho.push_back(scf_thr_kin);
         }

diff --git a/source/module_elecstate/elecstate_pw.cpp b/source/module_elecstate/elecstate_pw.cpp
@@ -1,12 +1,13 @@
 #include "elecstate_pw.h"
-#include "module_parameter/parameter.h"
-#include "elecstate_getters.h"
+
 #include "module_base/constants.h"
 #include "module_base/libm/libm.h"
 #include "module_base/math_ylmreal.h"
+#include "module_base/module_device/device.h"
 #include "module_base/parallel_reduce.h"
 #include "module_base/timer.h"
-#include "module_base/module_device/device.h"
+#include "module_hamilt_general/module_xc/xc_functional.h"
+#include "module_parameter/parameter.h"
 
 namespace elecstate {
 
@@ -41,7 +42,7 @@ ElecStatePW<T, Device>::~ElecStatePW()
             delmem_complex_op()(this->rhog_data);
             delete[] this->rhog;
         }
-        if (get_xc_func_type() == 3 || PARAM.inp.out_elf[0] > 0)
+        if (XC_Functional::get_func_type() == 3 || PARAM.inp.out_elf[0] > 0)
         {
             delmem_var_op()(this->kin_r_data);
             delete[] this->kin_r;
@@ -80,7 +81,7 @@ void ElecStatePW<T, Device>::init_rho_data()
                 this->rhog[ii] = this->rhog_data + ii * this->charge->rhopw->npw;
             }
         }
-        if (get_xc_func_type() == 3 || PARAM.inp.out_elf[0] > 0)
+        if (XC_Functional::get_func_type() == 3 || PARAM.inp.out_elf[0] > 0)
         {
             this->kin_r = new Real*[this->charge->nspin];
             resmem_var_op()(this->kin_r_data, this->charge->nspin * this->charge->nrxx);
@@ -96,7 +97,7 @@ void ElecStatePW<T, Device>::init_rho_data()
         {
             this->rhog = reinterpret_cast<T**>(this->charge->rhog);
         }
-        if (get_xc_func_type() == 3 || PARAM.inp.out_elf[0] > 0)
+        if (XC_Functional::get_func_type() == 3 || PARAM.inp.out_elf[0] > 0)
         {
             this->kin_r = reinterpret_cast<Real **>(this->charge->kin_r);
         }
@@ -119,7 +120,7 @@ void ElecStatePW<T, Device>::psiToRho(const psi::Psi<T, Device>& psi)
         // denghui replaced at 20221110
 		// ModuleBase::GlobalFunc::ZEROS(this->rho[is], this->charge->nrxx);
         setmem_var_op()(this->rho[is], 0,  this->charge->nrxx);
-        if (get_xc_func_type() == 3)
+        if (XC_Functional::get_func_type() == 3)
         {
             // ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);
             setmem_var_op()(this->kin_r[is], 0,  this->charge->nrxx);
@@ -143,7 +144,7 @@ void ElecStatePW<T, Device>::psiToRho(const psi::Psi<T, Device>& psi)
         for (int ii = 0; ii < PARAM.inp.nspin; ii++)
         {
             castmem_var_d2h_op()(this->charge->rho[ii], this->rho[ii], this->charge->nrxx);
-            if (get_xc_func_type() == 3)
+            if (XC_Functional::get_func_type() == 3)
             {
                 castmem_var_d2h_op()(this->charge->kin_r[ii], this->kin_r[ii], this->charge->nrxx);
             }
@@ -240,7 +241,7 @@ void ElecStatePW<T, Device>::rhoBandK(const psi::Psi<T, Device>& psi)
             }
 
             // kinetic energy density
-            if (get_xc_func_type() == 3)
+            if (XC_Functional::get_func_type() == 3)
             {
                 for (int j = 0; j < 3; j++)
                 {

diff --git a/source/module_elecstate/elecstate_pw_cal_tau.cpp b/source/module_elecstate/elecstate_pw_cal_tau.cpp
@@ -1,5 +1,4 @@
 #include "elecstate_pw.h"
-#include "elecstate_getters.h"
 
 namespace elecstate {
 

diff --git a/source/module_elecstate/magnetism.cpp b/source/module_elecstate/magnetism.cpp
@@ -1,7 +1,7 @@
 #include "magnetism.h"
-#include "elecstate_getters.h"
-#include "module_parameter/parameter.h"
+
 #include "module_base/parallel_reduce.h"
+#include "module_parameter/parameter.h"
 
 Magnetism::Magnetism()
 {

diff --git a/source/module_elecstate/module_charge/charge.cpp b/source/module_elecstate/module_charge/charge.cpp
@@ -17,20 +17,21 @@
 // even in a LSDA calculation.
 //----------------------------------------------------------
 #include "charge.h"
-#include <vector>
-#include "module_parameter/parameter.h"
+
 #include "module_base/global_function.h"
 #include "module_base/global_variable.h"
-#include "module_parameter/parameter.h"
 #include "module_base/libm/libm.h"
 #include "module_base/math_integral.h"
 #include "module_base/memory.h"
 #include "module_base/parallel_reduce.h"
 #include "module_base/timer.h"
 #include "module_base/tool_threading.h"
 #include "module_cell/unitcell.h"
-#include "module_elecstate/elecstate_getters.h"
 #include "module_elecstate/magnetism.h"
+#include "module_hamilt_general/module_xc/xc_functional.h"
+#include "module_parameter/parameter.h"
+
+#include <vector>
 
 #ifdef USE_PAW
 #include "module_cell/module_paw/paw_cell.h"
@@ -80,7 +81,7 @@ void Charge::destroy()
         delete[] _space_rhog_save;
         delete[] _space_kin_r;
         delete[] _space_kin_r_save;
-        if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5 || PARAM.inp.out_elf[0] > 0)
+        if (XC_Functional::get_ked_flag() || PARAM.inp.out_elf[0] > 0)
         {
             delete[] kin_r;
             delete[] kin_r_save;
@@ -121,7 +122,7 @@ void Charge::allocate(const int& nspin_in)
     _space_rho_save = new double[nspin * nrxx];
     _space_rhog = new std::complex<double>[nspin * ngmc];
     _space_rhog_save = new std::complex<double>[nspin * ngmc];
-    if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5 || PARAM.inp.out_elf[0] > 0)
+    if (XC_Functional::get_ked_flag() || PARAM.inp.out_elf[0] > 0)
     {
         _space_kin_r = new double[nspin * nrxx];
         _space_kin_r_save = new double[nspin * nrxx];
@@ -130,7 +131,7 @@ void Charge::allocate(const int& nspin_in)
     rhog = new std::complex<double>*[nspin];
     rho_save = new double*[nspin];
     rhog_save = new std::complex<double>*[nspin];
-    if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5 || PARAM.inp.out_elf[0] > 0)
+    if (XC_Functional::get_ked_flag() || PARAM.inp.out_elf[0] > 0)
     {
         kin_r = new double*[nspin];
         kin_r_save = new double*[nspin];
@@ -151,7 +152,7 @@ void Charge::allocate(const int& nspin_in)
         ModuleBase::GlobalFunc::ZEROS(rhog[is], ngmc);
         ModuleBase::GlobalFunc::ZEROS(rho_save[is], nrxx);
         ModuleBase::GlobalFunc::ZEROS(rhog_save[is], ngmc);
-        if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5 || PARAM.inp.out_elf[0] > 0)
+        if (XC_Functional::get_ked_flag() || PARAM.inp.out_elf[0] > 0)
         {
             kin_r[is] = _space_kin_r + is * nrxx;
             ModuleBase::GlobalFunc::ZEROS(kin_r[is], nrxx);
@@ -171,7 +172,7 @@ void Charge::allocate(const int& nspin_in)
     ModuleBase::Memory::record("Chg::rho_save", sizeof(double) * nspin * nrxx);
     ModuleBase::Memory::record("Chg::rhog", sizeof(double) * nspin * ngmc);
     ModuleBase::Memory::record("Chg::rhog_save", sizeof(double) * nspin * ngmc);
-    if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5 || PARAM.inp.out_elf[0] > 0)
+    if (XC_Functional::get_ked_flag() || PARAM.inp.out_elf[0] > 0)
     {
         ModuleBase::Memory::record("Chg::kin_r", sizeof(double) * nspin * ngmc);
         ModuleBase::Memory::record("Chg::kin_r_save", sizeof(double) * nspin * ngmc);
@@ -701,9 +702,10 @@ void Charge::save_rho_before_sum_band()
     for (int is = 0; is < PARAM.inp.nspin; is++)
     {
         ModuleBase::GlobalFunc::DCOPY(rho[is], rho_save[is], this->rhopw->nrxx);
-        if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5) {
+        if (XC_Functional::get_ked_flag())
+        {
             ModuleBase::GlobalFunc::DCOPY(kin_r[is], kin_r_save[is], this->rhopw->nrxx);
-}
+        }
 #ifdef USE_PAW
         if(PARAM.inp.use_paw) {
             ModuleBase::GlobalFunc::DCOPY(nhat[is], nhat_save[is], this->rhopw->nrxx);

diff --git a/source/module_elecstate/module_charge/charge_init.cpp b/source/module_elecstate/module_charge/charge_init.cpp
@@ -117,7 +117,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
             }
         }
 
-        if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+        if (XC_Functional::get_ked_flag())
         {
             // If the charge density is not read in, then the kinetic energy density is not read in either
             if (!read_error)
@@ -188,7 +188,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
     }
 
     // wenfei 2021-7-29 : initial tau = 3/5 rho^2/3, Thomas-Fermi
-    if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
+    if (XC_Functional::get_ked_flag())
     {
         if (PARAM.inp.init_chg == "atomic" || read_kin_error)
         {

diff --git a/source/module_elecstate/module_charge/charge_mixing.cpp b/source/module_elecstate/module_charge/charge_mixing.cpp
@@ -144,7 +144,7 @@ void Charge_Mixing::init_mixing()
     }
 
     // initailize tau_mdata
-    if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
+    if ((XC_Functional::get_ked_flag()) && mixing_tau)
     {
         if (PARAM.inp.scf_thr_type == 1)
         {
@@ -180,7 +180,7 @@ void Charge_Mixing::mix_reset()
     this->mixing->reset();
     this->rho_mdata.reset();
     // initailize tau_mdata
-    if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
+    if ((XC_Functional::get_ked_flag()) && mixing_tau)
     {
         this->tau_mdata.reset();
     }

diff --git a/source/module_elecstate/module_charge/charge_mixing_residual.cpp b/source/module_elecstate/module_charge/charge_mixing_residual.cpp
@@ -72,7 +72,7 @@ double Charge_Mixing::get_drho(Charge* chr, const double nelec)
 
 double Charge_Mixing::get_dkin(Charge* chr, const double nelec)
 {
-    if (!(XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)) 
+    if (!(XC_Functional::get_ked_flag()))
     {
         return 0.0;
     };

diff --git a/source/module_elecstate/module_charge/charge_mixing_rho.cpp b/source/module_elecstate/module_charge/charge_mixing_rho.cpp
@@ -249,7 +249,7 @@ void Charge_Mixing::mix_rho_recip(Charge* chr)
     }
 
     // For kinetic energy density
-    if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
+    if ((XC_Functional::get_ked_flag()) && mixing_tau)
     {
         std::vector<std::complex<double>> kin_g(PARAM.inp.nspin * rhodpw->npw);
         std::vector<std::complex<double>> kin_g_save(PARAM.inp.nspin * rhodpw->npw);
@@ -485,7 +485,7 @@ void Charge_Mixing::mix_rho_real(Charge* chr)
     }
 
     double *taur_out, *taur_in;
-    if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
+    if ((XC_Functional::get_ked_flag()) && mixing_tau)
     {
         taur_in = chr->kin_r_save[0];
         taur_out = chr->kin_r[0];
@@ -521,7 +521,7 @@ void Charge_Mixing::mix_rho(Charge* chr)
         }
     }
     std::vector<double> kin_r123;
-    if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
+    if ((XC_Functional::get_ked_flag()) && mixing_tau)
     {
         kin_r123.resize(PARAM.inp.nspin * nrxx);
         for (int is = 0; is < PARAM.inp.nspin; ++is)
@@ -581,7 +581,7 @@ void Charge_Mixing::mix_rho(Charge* chr)
         }
     }
 
-    if ((XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5) && mixing_tau)
+    if ((XC_Functional::get_ked_flag()) && mixing_tau)
     {
         for (int is = 0; is < PARAM.inp.nspin; ++is)
         {