Merge branch 'deepmodeling:develop' into develop

Author: mohanchen

docs/quick_start/output.md

@@ -6,7 +6,13 @@ The following files are the central output files for ABACUS. After executing the
 
 Different from `INPUT` given by the users, `OUT.suffix/INPUT` contains all parameters in ABACUS.
 
-> **Note:** `OUT.suffix/INPUT` contain the initial default of ABACUS instead of the real parameters used in calculations. This file is stored for reproduction in case the default value is changed during development. If you want to figure out the real parameters used in calculations, you can open `OUT.suffix/runing_scf.log` and research corresponding parameter you are interested.
+> **Note:** `OUT.suffix/INPUT` contains the **actual parameters used in the calculation**, including:
+> 1. **User-specified parameters** (explicitly defined in your input file or command-line arguments, overriding default parameters).
+> 2. **System default parameters** (automatically applied when not explicitly provided by the user).
+
+
+This file ensures calculations can be fully reproduced, even if default values change in future ABACUS versions.
+Also notice that in rare cases, a small number of parameters may be dynamically reset to appropriate values during runtime.
 
 For a complete list of input parameters, please consult this [instruction](../advanced/input_files/input-main.md).
 

source/module_base/kernels/math_ylm_op.h

@@ -20,7 +20,7 @@ struct cal_ylm_real_op {
     /// @param PI_HALF - ModuleBase::PI_HALF
     /// @param FOUR_PI - ModuleBase::FOUR_PI,
     /// @param SQRT_INVERSE_FOUR_PI - ModuleBase::SQRT_INVERSE_FOUR_PI,
-    /// @param g - input array with size npw * 3, GlobalC::wf.get_1qvec_cartesian
+    /// @param g - input array with size npw * 3, wf.get_1qvec_cartesian
     /// @param p - intermediate array
     ///
     /// Output Parameters

source/module_basis/module_nao/two_center_bundle.h

@@ -28,7 +28,7 @@ class TwoCenterBundle
     void tabulate(const double lcao_ecut, const double lcao_dk, const double lcao_dr, const double lcao_rmax);
 
     /**
-     * @brief Overwrites the content of a LCAO_Orbitals object (e.g. GlobalC::ORB)
+     * @brief Overwrites the content of a LCAO_Orbitals object (e.g. ORB)
      * with the current object.
      *
      * This function provides an interface to the corresponding object in the old module_ao.

source/module_cell/test/klist_test.cpp

@@ -84,10 +84,6 @@ Fcoef::~Fcoef()
 {
 }
 
-namespace GlobalC
-{
-Parallel_Kpoints Pkpoints;
-} // namespace GlobalC
 
 /************************************************
  *  unit test of class K_Vectors

source/module_cell/test/klist_test_para.cpp

@@ -87,11 +87,6 @@ Fcoef::~Fcoef()
 {
 }
 
-namespace GlobalC
-{
-Parallel_Kpoints Pkpoints;
-UnitCell ucell;
-} // namespace GlobalC
 
 /************************************************
  *  unit test of class K_Vectors

source/module_hamilt_general/module_surchem/test/cal_epsilon_test.cpp

@@ -45,8 +45,6 @@ TEST_F(cal_epsilon_test, cal_epsilon)
     device_flag = "cpu";
 
     ModulePW::PW_Basis pwtest(device_flag, precision_flag);
-    GlobalC::rhopw = &pwtest;
-
     ModuleBase::Matrix3 latvec;
     int nx, ny, nz; // f*G
     double wfcecut;
@@ -70,17 +68,17 @@ TEST_F(cal_epsilon_test, cal_epsilon)
 #endif
 
 #ifdef __MPI
-    GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
+    pwtest.initmpi(1, 0, POOL_WORLD);
 #endif
     // pwtest.initgrids(lat0,latvec,wfcecut);
-    GlobalC::rhopw->initgrids(lat0, latvec, wfcecut);
-    GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
-    GlobalC::rhopw->setuptransform();
-    GlobalC::rhopw->collect_local_pw();
+    pwtest.initgrids(lat0, latvec, wfcecut);
+    pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
+    pwtest.setuptransform();
+    pwtest.collect_local_pw();
 
-    GlobalC::rhopw->nrxx = 125000;
-    const int npw = GlobalC::rhopw->npw;
-    const int nrxx = GlobalC::rhopw->nrxx;
+    pwtest.nrxx = 125000;
+    const int npw = pwtest.npw;
+    const int nrxx = pwtest.nrxx;
 
     std::ifstream fin;
     fin.open("./support/PS_TOTN_real.in");
@@ -99,8 +97,7 @@ TEST_F(cal_epsilon_test, cal_epsilon)
     double* epsilon = new double[nrxx];
     double* epsilon0 = new double[nrxx];
 
-    GlobalC::rhopw = &pwtest;
-    solvent_model.cal_epsilon(GlobalC::rhopw, PS_TOTN_real, epsilon, epsilon0);
+    solvent_model.cal_epsilon(&pwtest, PS_TOTN_real, epsilon, epsilon0);
 
     EXPECT_EQ(PS_TOTN_real[0], 0.274231);
     EXPECT_EQ(epsilon[0], 1);

source/module_hamilt_general/module_surchem/test/cal_pseudo_test.cpp

@@ -37,7 +37,6 @@ TEST_F(cal_pseudo_test, gauss_charge)
     device_flag = "cpu";
 
     ModulePW::PW_Basis pwtest(device_flag, precision_flag);
-    GlobalC::rhopw = &pwtest;
     ModuleBase::Matrix3 latvec;
     int nx, ny, nz; // f*G
     double wfcecut;
@@ -58,26 +57,26 @@ TEST_F(cal_pseudo_test, gauss_charge)
 #endif
 
 #ifdef __MPI
-    GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
+    pwtest.initmpi(1, 0, POOL_WORLD);
 #endif
     // pwtest.initgrids(lat0,latvec,wfcecut);
 
-    GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
+    pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);
 
-    GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
-    GlobalC::rhopw->setuptransform();
-    GlobalC::rhopw->collect_local_pw();
-    GlobalC::rhopw->collect_uniqgg();
+    pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
+    pwtest.setuptransform();
+    pwtest.collect_local_pw();
+    pwtest.collect_uniqgg();
 
-    const int npw = GlobalC::rhopw->npw;
-    const int nrxx = GlobalC::rhopw->nrxx;
+    const int npw = pwtest.npw;
+    const int nrxx = pwtest.nrxx;
     complex<double>* N = new complex<double>[npw];
     ModuleBase::GlobalFunc::ZEROS(N, npw);
 
     Structure_Factor sf;
     sf.nbspline = -1;
 
-    solvent_model.gauss_charge(ucell, pgrid, GlobalC::rhopw, N, &sf);
+    solvent_model.gauss_charge(ucell, pgrid, &pwtest, N, &sf);
 
     EXPECT_NEAR(N[14].real(), 0.002, 1e-9);
     EXPECT_NEAR(N[16].real(), -0.001573534, 1e-9);
@@ -92,7 +91,6 @@ TEST_F(cal_pseudo_test, cal_pseudo)
     device_flag = "cpu";
     Setcell::setupcell(ucell);
     ModulePW::PW_Basis pwtest(device_flag, precision_flag);
-    GlobalC::rhopw = &pwtest;
     ModuleBase::Matrix3 latvec;
     int nx, ny, nz; // f*G
     double wfcecut;
@@ -113,18 +111,18 @@ TEST_F(cal_pseudo_test, cal_pseudo)
 #endif
 
 #ifdef __MPI
-    GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
+    pwtest.initmpi(1, 0, POOL_WORLD);
 #endif
     // pwtest.initgrids(lat0,latvec,wfcecut);
 
-    GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
-    GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
-    GlobalC::rhopw->setuptransform();
-    GlobalC::rhopw->collect_local_pw();
-    GlobalC::rhopw->collect_uniqgg();
+    pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);
+    pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
+    pwtest.setuptransform();
+    pwtest.collect_local_pw();
+    pwtest.collect_uniqgg();
 
-    const int npw = GlobalC::rhopw->npw;
-    const int nrxx = GlobalC::rhopw->nrxx;
+    const int npw = pwtest.npw;
+    const int nrxx = pwtest.nrxx;
 
     Structure_Factor sf;
     sf.nbspline = -1;
@@ -137,7 +135,7 @@ TEST_F(cal_pseudo_test, cal_pseudo)
     }
 
     complex<double>* PS_TOTN = new complex<double>[npw];
-    solvent_model.cal_pseudo(ucell, pgrid, GlobalC::rhopw, Porter_g, PS_TOTN, &sf);
+    solvent_model.cal_pseudo(ucell, pgrid, &pwtest, Porter_g, PS_TOTN, &sf);
 
     EXPECT_NEAR(PS_TOTN[16].real(), 0.098426466, 1e-9);
     EXPECT_NEAR(PS_TOTN[14].real(), 0.102, 1e-9);

source/module_hamilt_general/module_surchem/test/cal_totn_test.cpp

@@ -35,7 +35,6 @@ TEST_F(cal_totn_test, cal_totn)
     device_flag = "cpu";
 
     ModulePW::PW_Basis pwtest(device_flag, precision_flag);
-    GlobalC::rhopw = &pwtest;
     ModuleBase::Matrix3 latvec;
     int nx, ny, nz; // f*G
     double wfcecut;
@@ -56,19 +55,19 @@ TEST_F(cal_totn_test, cal_totn)
 #endif
 
 #ifdef __MPI
-    GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
+    pwtest.initmpi(1, 0, POOL_WORLD);
 #endif
     // pwtest.initgrids(lat0,latvec,wfcecut);
 
-    GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
+    pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);
 
-    GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
-    GlobalC::rhopw->setuptransform();
-    GlobalC::rhopw->collect_local_pw();
-    GlobalC::rhopw->collect_uniqgg();
+    pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
+    pwtest.setuptransform();
+    pwtest.collect_local_pw();
+    pwtest.collect_uniqgg();
 
-    const int npw = GlobalC::rhopw->npw;
-    const int nrxx = GlobalC::rhopw->nrxx;
+    const int npw = pwtest.npw;
+    const int nrxx = pwtest.nrxx;
     complex<double>* N = new complex<double>[npw];
     ModuleBase::GlobalFunc::ZEROS(N, npw);
     complex<double>* TOTN = new complex<double>[npw];
@@ -88,7 +87,7 @@ TEST_F(cal_totn_test, cal_totn)
         vloc[i] = 0.1;
     }
 
-    solvent_model.cal_totn(ucell, GlobalC::rhopw, Porter_g, N, TOTN, vloc);
+    solvent_model.cal_totn(ucell, &pwtest, Porter_g, N, TOTN, vloc);
 
     EXPECT_NEAR(TOTN[0].real(), -0.0999496256, 1e-10);
     EXPECT_NEAR(TOTN[0].imag(), -1.299621928166352e-7, 1e-10);
@@ -107,7 +106,6 @@ TEST_F(cal_totn_test, induced_charge)
     Setcell::setupcell(ucell);
 
     ModulePW::PW_Basis pwtest(device_flag, precision_flag);
-    GlobalC::rhopw = &pwtest;
     ModuleBase::Matrix3 latvec;
     int nx, ny, nz; // f*G
     double wfcecut;
@@ -126,19 +124,19 @@ TEST_F(cal_totn_test, induced_charge)
 #endif
 
 #ifdef __MPI
-    GlobalC::rhopw->initmpi(1, 0, POOL_WORLD);
+    pwtest.initmpi(1, 0, POOL_WORLD);
 #endif
     // pwtest.initgrids(lat0,latvec,wfcecut);
 
-    GlobalC::rhopw->initgrids(ucell.lat0, ucell.latvec, wfcecut);
+    pwtest.initgrids(ucell.lat0, ucell.latvec, wfcecut);
 
-    GlobalC::rhopw->initparameters(gamma_only, wfcecut, distribution_type, xprime);
-    GlobalC::rhopw->setuptransform();
-    GlobalC::rhopw->collect_local_pw();
-    GlobalC::rhopw->collect_uniqgg();
+    pwtest.initparameters(gamma_only, wfcecut, distribution_type, xprime);
+    pwtest.setuptransform();
+    pwtest.collect_local_pw();
+    pwtest.collect_uniqgg();
 
     double fac;
-    fac = ModuleBase::e2 * ModuleBase::FOUR_PI / (ucell.tpiba2 * GlobalC::rhopw->gg[0]);
+    fac = ModuleBase::e2 * ModuleBase::FOUR_PI / (ucell.tpiba2 * pwtest.gg[0]);
     complex<double> delta_phi{-2.0347933860e-05, 4.5900395826e-07};
     complex<double> induced_charge;
     induced_charge = -delta_phi / fac;