remove vector<vector> in bfgs and remove const number (#6613)

19hello · Fei Yang · mohanchen · web-flow · commit 2df3712ef5a5 · 2025-10-18T17:24:19.000+08:00
* fix relax_method parameter bug

* remove vector&lt;vector&gt; in bfgs and remove const number

* remove vector&lt;vector&gt; in bfgs and remove const number

---------

Co-authored-by: Fei Yang &lt;2501213217@stu.pku.edu.cn&gt;
Co-authored-by: Mohan Chen &lt;mohanchen@pku.edu.cn&gt;
diff --git a/source/source_cell/module_neighbor/test/prepare_unitcell.h b/source/source_cell/module_neighbor/test/prepare_unitcell.h
@@ -98,7 +98,7 @@ class UcellTestPrepare
 		}
 		//lattice info
 		ucell->lat0 = this->lat0;
-		ucell->lat0_angstrom = ucell->lat0 * 0.529177;
+		ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;
 		ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
 		ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
 		ucell->latvec.e11 = this->latvec[0];
diff --git a/source/source_cell/read_atom_species.cpp b/source/source_cell/read_atom_species.cpp
@@ -150,7 +150,7 @@ bool read_lattice_constant(std::ifstream& ifa,
         {
             ModuleBase::WARNING_QUIT("read_atom_species","Lattice constant <= 0.0");
         }
-        lat0_angstrom = lat0 * 0.529177;
+        lat0_angstrom = lat0 * ModuleBase::BOHR_TO_A;
         ModuleBase::GlobalFunc::OUT(ofs_running,"Lattice constant (Bohr)",lat0);
         ModuleBase::GlobalFunc::OUT(ofs_running,"Lattice constant (Angstrom)",lat0_angstrom);
         lat.tpiba  = ModuleBase::TWO_PI / lat0;
diff --git a/source/source_cell/read_atoms.cpp b/source/source_cell/read_atoms.cpp
@@ -414,39 +414,39 @@ bool unitcell::read_atom_positions(UnitCell& ucell,
                     }
                     else if(Coordinate=="Cartesian_angstrom")
                     {
-                        ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0;
+                        ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0;
                     }    
                     else if(Coordinate=="Cartesian_angstrom_center_xy")
                     {
                         // calculate lattice center 
                         ucell.latcenter.x = (ucell.latvec.e11 + ucell.latvec.e21 + ucell.latvec.e31)/2.0;
                         ucell.latcenter.y = (ucell.latvec.e12 + ucell.latvec.e22 + ucell.latvec.e32)/2.0;
                         ucell.latcenter.z = 0.0;
-                        ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter; 
+                        ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter; 
                     }
                     else if(Coordinate=="Cartesian_angstrom_center_xz")
                     {
                         // calculate lattice center 
                         ucell.latcenter.x = (ucell.latvec.e11 + ucell.latvec.e21 + ucell.latvec.e31)/2.0;
                         ucell.latcenter.y = 0.0; 
                         ucell.latcenter.z = (ucell.latvec.e13 + ucell.latvec.e23 + ucell.latvec.e33)/2.0;    
-                        ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter; 
+                        ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter; 
                     }
                     else if(Coordinate=="Cartesian_angstrom_center_yz")
                     {
                         // calculate lattice center 
                         ucell.latcenter.x = 0.0; 
                         ucell.latcenter.y = (ucell.latvec.e12 + ucell.latvec.e22 + ucell.latvec.e32)/2.0;
                         ucell.latcenter.z = (ucell.latvec.e13 + ucell.latvec.e23 + ucell.latvec.e33)/2.0;    
-                        ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter; 
+                        ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter; 
                     }
                     else if(Coordinate=="Cartesian_angstrom_center_xyz")
                     {
                         // calculate lattice center 
                         ucell.latcenter.x = (ucell.latvec.e11 + ucell.latvec.e21 + ucell.latvec.e31)/2.0;
                         ucell.latcenter.y = (ucell.latvec.e12 + ucell.latvec.e22 + ucell.latvec.e32)/2.0;
                         ucell.latcenter.z = (ucell.latvec.e13 + ucell.latvec.e23 + ucell.latvec.e33)/2.0;    
-                        ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter; 
+                        ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter; 
                     }
                     else if(Coordinate=="Cartesian_au")
                     {
diff --git a/source/source_cell/test/prepare_unitcell.h b/source/source_cell/test/prepare_unitcell.h
@@ -97,7 +97,7 @@ class UcellTestPrepare
 		}
 		//lattice info
 		ucell->lat0 = this->lat0;
-		ucell->lat0_angstrom = ucell->lat0 * 0.529177;
+		ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;
 		ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
 		ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
 		ucell->latvec.e11 = this->latvec[0];
diff --git a/source/source_cell/update_cell.cpp b/source/source_cell/update_cell.cpp
@@ -319,7 +319,7 @@ void setup_cell_after_vc(UnitCell& ucell, std::ofstream& log)
                                     ucell.omega * pow(ModuleBase::BOHR_TO_A, 3));
     }
 
-    ucell.lat0_angstrom = ucell.lat0 * 0.529177;
+    ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
     ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
     ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
 
diff --git a/source/source_estate/module_charge/charge_mixing_preconditioner.cpp b/source/source_estate/module_charge/charge_mixing_preconditioner.cpp
@@ -56,7 +56,7 @@ void Charge_Mixing::Kerker_screen_recip(std::complex<double>* drhog)
             amin = this->mixing_beta;
         }
 
-        gg0 = std::pow(fac * 0.529177 / *this->tpiba, 2);
+        gg0 = std::pow(fac * ModuleBase::BOHR_TO_A / *this->tpiba, 2);
 
         const double gg0_amin = this->mixing_gg0_min / amin;
 
@@ -138,7 +138,7 @@ void Charge_Mixing::Kerker_screen_real(double* drhor)
             amin = this->mixing_beta;
         }
         
-        gg0 = std::pow(fac * 0.529177 / *this->tpiba, 2);
+        gg0 = std::pow(fac * ModuleBase::BOHR_TO_A / *this->tpiba, 2);
 
         const int is_idx = is * this->rhopw->npw;
         const double gg0_amin = this->mixing_gg0_min / amin;
diff --git a/source/source_estate/module_dm/test/prepare_unitcell.h b/source/source_estate/module_dm/test/prepare_unitcell.h
@@ -96,7 +96,7 @@ class UcellTestPrepare
         }
         // lattice info
         ucell.lat0 = this->lat0;
-        ucell.lat0_angstrom = ucell.lat0 * 0.529177;
+        ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
         ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
         ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
         ucell.latvec.e11 = this->latvec[0];
diff --git a/source/source_estate/test/charge_mixing_test.cpp b/source/source_estate/test/charge_mixing_test.cpp
@@ -619,7 +619,7 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
     // kerker
     CMtest.mixing_gg0 = 1.0;
     CMtest.Kerker_screen_recip(drhog);
-    double gg0 = std::pow(0.529177, 2);
+    double gg0 = std::pow(ModuleBase::BOHR_TO_A, 2);
     for (int i = 0; i < pw_basis.npw; ++i)
     {
         double gg = this->pw_basis.gg[i];
@@ -650,7 +650,7 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
     // mixing_gg0 = 1.0, mixing_gg0_mag = 0.0
     CMtest.mixing_gg0 = 1.0;
     CMtest.Kerker_screen_recip(drhog);
-    gg0 = std::pow(0.529177, 2);
+    gg0 = std::pow(ModuleBase::BOHR_TO_A, 2);
     for (int i = 0; i < pw_basis.npw; ++i)
     {
         double gg = this->pw_basis.gg[i];
@@ -683,7 +683,7 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
     // mixing_gg0 = 1.0, mixing_gg0_mag = 0.0
     CMtest.mixing_gg0 = 1.0;
     CMtest.Kerker_screen_recip(drhog);
-    gg0 = std::pow(0.529177, 2);
+    gg0 = std::pow(ModuleBase::BOHR_TO_A, 2);
     for (int i = 0; i < pw_basis.npw; ++i)
     {
         double gg = this->pw_basis.gg[i];
@@ -701,8 +701,8 @@ TEST_F(ChargeMixingTest, KerkerScreenRecipTest)
     CMtest.mixing_gg0 = 1.0;
     CMtest.mixing_gg0_mag = 2.0;
     CMtest.Kerker_screen_recip(drhog);
-    double gg1 = std::pow(1.0 * 0.529177, 2);
-    double gg2 = std::pow(2.0 * 0.529177, 2);
+    double gg1 = std::pow(1.0 * ModuleBase::BOHR_TO_A, 2);
+    double gg2 = std::pow(2.0 * ModuleBase::BOHR_TO_A, 2);
     for (int i = 0; i < pw_basis.npw; ++i)
     {
         double gg = this->pw_basis.gg[i];
@@ -782,7 +782,7 @@ TEST_F(ChargeMixingTest, KerkerScreenRealTest)
     CMtest.mixing_gg0 = 1.0;
     PARAM.input.mixing_gg0_mag = 0.0;
     CMtest.Kerker_screen_recip(drhog);
-    const double gg0 = std::pow(0.529177, 2);
+    const double gg0 = std::pow(ModuleBase::BOHR_TO_A, 2);
     for (int i = 0; i < pw_basis.npw; ++i)
     {
         std::complex<double> ration = drhog[i] / drhog[i+pw_basis.npw];
diff --git a/source/source_estate/test/prepare_unitcell.h b/source/source_estate/test/prepare_unitcell.h
@@ -82,7 +82,7 @@ class UcellTestPrepare
 		}
 		//lattice info
 		ucell->lat0 = this->lat0;
-		ucell->lat0_angstrom = ucell->lat0 * 0.529177;
+		ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;
 		ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
 		ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
 		ucell->latvec.e11 = this->latvec[0];
diff --git a/source/source_hamilt/module_surchem/test/setcell.h b/source/source_hamilt/module_surchem/test/setcell.h
@@ -50,7 +50,7 @@ class Setcell
         ucell.atoms[1].ncpp.psd = "O";
 
         ucell.lat0 = 1;
-        ucell.lat0_angstrom = ucell.lat0 * 0.529177;
+        ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
         ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
         ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
 
diff --git a/source/source_io/output_log.cpp b/source/source_io/output_log.cpp
@@ -224,7 +224,7 @@ void print_force(std::ofstream& ofs_running,
     double fac = 1.0;
     if (!ry)
     {
-        fac = ModuleBase::Ry_to_eV / 0.529177;
+        fac = ModuleBase::Ry_to_eV / ModuleBase::BOHR_TO_A;
     }
 
     std::vector<std::string> atom_label;
diff --git a/source/source_io/test/prepare_unitcell.h b/source/source_io/test/prepare_unitcell.h
@@ -98,7 +98,7 @@ class UcellTestPrepare
 		}
 		//lattice info
 		ucell->lat0 = this->lat0;
-		ucell->lat0_angstrom = ucell->lat0 * 0.529177;
+		ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;
 		ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
 		ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
 		ucell->latvec.e11 = this->latvec[0];
diff --git a/source/source_io/test_serial/prepare_unitcell.h b/source/source_io/test_serial/prepare_unitcell.h
@@ -98,7 +98,7 @@ class UcellTestPrepare
 		}
 		//lattice info
 		ucell->lat0 = this->lat0;
-		ucell->lat0_angstrom = ucell->lat0 * 0.529177;
+		ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;
 		ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;
 		ucell->tpiba2 = ucell->tpiba * ucell->tpiba;
 		ucell->latvec.e11 = this->latvec[0];
diff --git a/source/source_io/write_dipole.cpp b/source/source_io/write_dipole.cpp
@@ -37,9 +37,9 @@ void ModuleIO::write_dipole(const UnitCell& ucell,
 
 #ifndef __MPI
     double dipole_elec_x = 0.0, dipole_elec_y = 0.0, dipole_elec_z = 0.0;
-    double lat_factor_x = ucell.lat0 * 0.529177 / rhopw->nx;
-    double lat_factor_y = ucell.lat0 * 0.529177 / rhopw->ny;
-    double lat_factor_z = ucell.lat0 * 0.529177 / rhopw->nz;
+    double lat_factor_x = ucell.lat0 * ModuleBase::BOHR_TO_A / rhopw->nx;
+    double lat_factor_y = ucell.lat0 * ModuleBase::BOHR_TO_A / rhopw->ny;
+    double lat_factor_z = ucell.lat0 * ModuleBase::BOHR_TO_A / rhopw->nz;
 
     for (int k = 0; k < rhopw->nz; k++)
     {
diff --git a/source/source_lcao/FORCE_STRESS.cpp b/source/source_lcao/FORCE_STRESS.cpp
@@ -536,7 +536,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
                 GlobalV::ofs_running << " " << std::setw(8) << iat;
                 for (int i = 0; i < 3; i++)
                 {
-                    if (std::abs(fcs(iat, i) * ModuleBase::Ry_to_eV / 0.529177)
+                    if (std::abs(fcs(iat, i) * ModuleBase::Ry_to_eV / ModuleBase::BOHR_TO_A)
                         < Force_Stress_LCAO::force_invalid_threshold_ev)
                     {
                         fcs(iat, i) = 0.0;
diff --git a/source/source_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp b/source/source_lcao/module_deltaspin/test/lambda_loop_helper_test.cpp
@@ -83,7 +83,7 @@ TEST_F(spinconstrain::SpinConstrainTest, CheckRestriction)
     std::vector<ModuleBase::Vector3<double>> search = {
         {0.0, 0.0, 40}
     };
-    double alpha_trial = 0.1 / 13.605698;
+    double alpha_trial = 0.1 / ModuleBase::Ry_to_eV;
     testing::internal::CaptureStdout();
     sc.check_restriction(search, alpha_trial);
     std::string output = testing::internal::GetCapturedStdout();
diff --git a/source/source_lcao/module_deltaspin/test/prepare_unitcell.h b/source/source_lcao/module_deltaspin/test/prepare_unitcell.h
@@ -95,7 +95,7 @@ class UcellTestPrepare
         }
         // lattice info
         ucell.lat0 = this->lat0;
-        ucell.lat0_angstrom = ucell.lat0 * 0.529177;
+        ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
         ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
         ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
         ucell.latvec.e11 = this->latvec[0];
diff --git a/source/source_lcao/module_hcontainer/test/prepare_unitcell.h b/source/source_lcao/module_hcontainer/test/prepare_unitcell.h
@@ -94,7 +94,7 @@ class UcellTestPrepare
         }
         // lattice info
         ucell.lat0 = this->lat0;
-        ucell.lat0_angstrom = ucell.lat0 * 0.529177;
+        ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
         ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
         ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
         ucell.latvec.e11 = this->latvec[0];
diff --git a/source/source_md/test/setcell.h b/source/source_md/test/setcell.h
@@ -36,7 +36,7 @@ class Setcell
         ucell.atom_label[0] = "Ar";
 
         ucell.lat0 = 1;
-        ucell.lat0_angstrom = ucell.lat0 * 0.529177;
+        ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;
         ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
         ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
 
diff --git a/source/source_relax/bfgs.cpp b/source/source_relax/bfgs.cpp
diff --git a/source/source_relax/bfgs.h b/source/source_relax/bfgs.h
diff --git a/source/source_relax/ions_move_basic.cpp b/source/source_relax/ions_move_basic.cpp
diff --git a/source/source_relax/ions_move_cg.cpp b/source/source_relax/ions_move_cg.cpp
diff --git a/source/source_relax/lbfgs.cpp b/source/source_relax/lbfgs.cpp
diff --git a/source/source_relax/lbfgs.h b/source/source_relax/lbfgs.h
diff --git a/source/source_relax/matrix_methods.cpp b/source/source_relax/matrix_methods.cpp
diff --git a/source/source_relax/matrix_methods.h b/source/source_relax/matrix_methods.h
diff --git a/source/source_relax/test/bfgs_test.cpp b/source/source_relax/test/bfgs_test.cpp

Original file line number	Diff line number	Diff line change
`@@ -98,7 +98,7 @@ class UcellTestPrepare`
`98`	`98`	`}`
`99`	`99`	`//lattice info`
`100`	`100`	`ucell->lat0 = this->lat0;`
`101`		`- ucell->lat0_angstrom = ucell->lat0 * 0.529177;`
	`101`	`+ ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;`
`102`	`102`	`ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;`
`103`	`103`	`ucell->tpiba2 = ucell->tpiba * ucell->tpiba;`
`104`	`104`	`ucell->latvec.e11 = this->latvec[0];`
Original file line number	Diff line number	Diff line change
`@@ -150,7 +150,7 @@ bool read_lattice_constant(std::ifstream& ifa,`
`150`	`150`	`{`
`151`	`151`	`ModuleBase::WARNING_QUIT("read_atom_species","Lattice constant <= 0.0");`
`152`	`152`	`}`
`153`		`- lat0_angstrom = lat0 * 0.529177;`
	`153`	`+ lat0_angstrom = lat0 * ModuleBase::BOHR_TO_A;`
`154`	`154`	`ModuleBase::GlobalFunc::OUT(ofs_running,"Lattice constant (Bohr)",lat0);`
`155`	`155`	`ModuleBase::GlobalFunc::OUT(ofs_running,"Lattice constant (Angstrom)",lat0_angstrom);`
`156`	`156`	`lat.tpiba = ModuleBase::TWO_PI / lat0;`
Original file line number	Diff line number	Diff line change
`@@ -414,39 +414,39 @@ bool unitcell::read_atom_positions(UnitCell& ucell,`
`414`	`414`	`}`
`415`	`415`	`else if(Coordinate=="Cartesian_angstrom")`
`416`	`416`	`{`
`417`		`- ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0;`
	`417`	`+ ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0;`
`418`	`418`	`}`
`419`	`419`	`else if(Coordinate=="Cartesian_angstrom_center_xy")`
`420`	`420`	`{`
`421`	`421`	`// calculate lattice center`
`422`	`422`	`ucell.latcenter.x = (ucell.latvec.e11 + ucell.latvec.e21 + ucell.latvec.e31)/2.0;`
`423`	`423`	`ucell.latcenter.y = (ucell.latvec.e12 + ucell.latvec.e22 + ucell.latvec.e32)/2.0;`
`424`	`424`	`ucell.latcenter.z = 0.0;`
`425`		`- ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter;`
	`425`	`+ ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter;`
`426`	`426`	`}`
`427`	`427`	`else if(Coordinate=="Cartesian_angstrom_center_xz")`
`428`	`428`	`{`
`429`	`429`	`// calculate lattice center`
`430`	`430`	`ucell.latcenter.x = (ucell.latvec.e11 + ucell.latvec.e21 + ucell.latvec.e31)/2.0;`
`431`	`431`	`ucell.latcenter.y = 0.0;`
`432`	`432`	`ucell.latcenter.z = (ucell.latvec.e13 + ucell.latvec.e23 + ucell.latvec.e33)/2.0;`
`433`		`- ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter;`
	`433`	`+ ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter;`
`434`	`434`	`}`
`435`	`435`	`else if(Coordinate=="Cartesian_angstrom_center_yz")`
`436`	`436`	`{`
`437`	`437`	`// calculate lattice center`
`438`	`438`	`ucell.latcenter.x = 0.0;`
`439`	`439`	`ucell.latcenter.y = (ucell.latvec.e12 + ucell.latvec.e22 + ucell.latvec.e32)/2.0;`
`440`	`440`	`ucell.latcenter.z = (ucell.latvec.e13 + ucell.latvec.e23 + ucell.latvec.e33)/2.0;`
`441`		`- ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter;`
	`441`	`+ ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter;`
`442`	`442`	`}`
`443`	`443`	`else if(Coordinate=="Cartesian_angstrom_center_xyz")`
`444`	`444`	`{`
`445`	`445`	`// calculate lattice center`
`446`	`446`	`ucell.latcenter.x = (ucell.latvec.e11 + ucell.latvec.e21 + ucell.latvec.e31)/2.0;`
`447`	`447`	`ucell.latcenter.y = (ucell.latvec.e12 + ucell.latvec.e22 + ucell.latvec.e32)/2.0;`
`448`	`448`	`ucell.latcenter.z = (ucell.latvec.e13 + ucell.latvec.e23 + ucell.latvec.e33)/2.0;`
`449`		`- ucell.atoms[it].tau[ia] = v / 0.529177 / ucell.lat0 + ucell.latcenter;`
	`449`	`+ ucell.atoms[it].tau[ia] = v / ModuleBase::BOHR_TO_A / ucell.lat0 + ucell.latcenter;`
`450`	`450`	`}`
`451`	`451`	`else if(Coordinate=="Cartesian_au")`
`452`	`452`	`{`
Original file line number	Diff line number	Diff line change
`@@ -97,7 +97,7 @@ class UcellTestPrepare`
`97`	`97`	`}`
`98`	`98`	`//lattice info`
`99`	`99`	`ucell->lat0 = this->lat0;`
`100`		`- ucell->lat0_angstrom = ucell->lat0 * 0.529177;`
	`100`	`+ ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;`
`101`	`101`	`ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;`
`102`	`102`	`ucell->tpiba2 = ucell->tpiba * ucell->tpiba;`
`103`	`103`	`ucell->latvec.e11 = this->latvec[0];`
Original file line number	Diff line number	Diff line change
`@@ -319,7 +319,7 @@ void setup_cell_after_vc(UnitCell& ucell, std::ofstream& log)`
`319`	`319`	`ucell.omega * pow(ModuleBase::BOHR_TO_A, 3));`
`320`	`320`	`}`
`321`	`321`
`322`		`- ucell.lat0_angstrom = ucell.lat0 * 0.529177;`
	`322`	`+ ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;`
`323`	`323`	`ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;`
`324`	`324`	`ucell.tpiba2 = ucell.tpiba * ucell.tpiba;`
`325`	`325`
Original file line number	Diff line number	Diff line change
`@@ -56,7 +56,7 @@ void Charge_Mixing::Kerker_screen_recip(std::complex<double>* drhog)`
`56`	`56`	`amin = this->mixing_beta;`
`57`	`57`	`}`
`58`	`58`
`59`		`- gg0 = std::pow(fac * 0.529177 / *this->tpiba, 2);`
	`59`	`+ gg0 = std::pow(fac * ModuleBase::BOHR_TO_A / *this->tpiba, 2);`
`60`	`60`
`61`	`61`	`const double gg0_amin = this->mixing_gg0_min / amin;`
`62`	`62`
`@@ -138,7 +138,7 @@ void Charge_Mixing::Kerker_screen_real(double* drhor)`
`138`	`138`	`amin = this->mixing_beta;`
`139`	`139`	`}`
`140`	`140`
`141`		`- gg0 = std::pow(fac * 0.529177 / *this->tpiba, 2);`
	`141`	`+ gg0 = std::pow(fac * ModuleBase::BOHR_TO_A / *this->tpiba, 2);`
`142`	`142`
`143`	`143`	`const int is_idx = is * this->rhopw->npw;`
`144`	`144`	`const double gg0_amin = this->mixing_gg0_min / amin;`
Original file line number	Diff line number	Diff line change
`@@ -96,7 +96,7 @@ class UcellTestPrepare`
`96`	`96`	`}`
`97`	`97`	`// lattice info`
`98`	`98`	`ucell.lat0 = this->lat0;`
`99`		`- ucell.lat0_angstrom = ucell.lat0 * 0.529177;`
	`99`	`+ ucell.lat0_angstrom = ucell.lat0 * ModuleBase::BOHR_TO_A;`
`100`	`100`	`ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;`
`101`	`101`	`ucell.tpiba2 = ucell.tpiba * ucell.tpiba;`
`102`	`102`	`ucell.latvec.e11 = this->latvec[0];`
Original file line number	Diff line number	Diff line change
`@@ -82,7 +82,7 @@ class UcellTestPrepare`
`82`	`82`	`}`
`83`	`83`	`//lattice info`
`84`	`84`	`ucell->lat0 = this->lat0;`
`85`		`- ucell->lat0_angstrom = ucell->lat0 * 0.529177;`
	`85`	`+ ucell->lat0_angstrom = ucell->lat0 * ModuleBase::BOHR_TO_A;`
`86`	`86`	`ucell->tpiba = ModuleBase::TWO_PI/ucell->lat0;`
`87`	`87`	`ucell->tpiba2 = ucell->tpiba * ucell->tpiba;`
`88`	`88`	`ucell->latvec.e11 = this->latvec[0];`