Refactor: Remove INPUT class (#4815)

* Refactor: update md parameters to apply const param_in * Tests: update unittests * Tests: update tests * Tests: update other tests * [pre-commit.ci lite] apply automatic fixes * refactor: remove all INPUT * [pre-commit.ci lite] apply automatic fixes * delete input.h * [pre-commit.ci lite] apply automatic fixes * fix compile failure * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: YuLiu98 <[email protected]> Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
deepmodeling · Jul 29, 2024 · 3845b76 · 3845b76
1 parent 6204641
commit 3845b76
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Showing 30 changed files with 448 additions and 238 deletions.
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -460,9 +460,7 @@ OBJS_XC=xc_functional.o\
     xc_funct_corr_gga.o\
     xc_funct_hcth.o\
 
-OBJS_IO=input.o\
-    input_conv_tmp.o\
-    input_conv.o\
+OBJS_IO=input_conv.o\
     berryphase.o\
     bessel_basis.o\
     cal_test.o\

diff --git a/source/driver.cpp b/source/driver.cpp
@@ -6,7 +6,6 @@
 #include "module_esolver/esolver.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/cal_test.h"
-#include "module_io/input.h"
 #include "module_io/input_conv.h"
 #include "module_io/para_json.h"
 #include "module_io/print_info.h"
@@ -132,7 +131,6 @@ void Driver::reading()
     read_input.write_parameters(PARAM, ss1.str());
 
     // (*temp*) copy the variables from INPUT to each class
-    Input_Conv::tmp_convert();
     Input_Conv::Convert();
 
     // (4) define the 'DIAGONALIZATION' world in MPI

diff --git a/source/driver_run.cpp b/source/driver_run.cpp
@@ -2,7 +2,6 @@
 #include "module_cell/check_atomic_stru.h"
 #include "module_cell/module_neighbor/sltk_atom_arrange.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_io/input.h"
 #include "module_parameter/parameter.h"
 #include "module_io/para_json.h"
 #include "module_io/print_info.h"

diff --git a/source/module_elecstate/potentials/H_TDDFT_pw.cpp b/source/module_elecstate/potentials/H_TDDFT_pw.cpp
@@ -4,7 +4,6 @@
 #include "module_base/timer.h"
 #include "module_hamilt_lcao/module_tddft/evolve_elec.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_io/input.h"
 #include "module_io/input_conv.h"
 
 namespace elecstate
@@ -80,7 +79,8 @@ void H_TDDFT_pw::cal_fixed_v(double *vl_pseudo)
     ModuleBase::TITLE("H_TDDFT_pw", "cal_fixed_v");
 
     //skip if velocity_gague
-    if(stype==1)return;
+    if(stype==1) {return;
+}
 
     // time evolve
     H_TDDFT_pw::istep++;
@@ -233,7 +233,7 @@ int H_TDDFT_pw::check_ncut(int t_type)
     }
     return ncut;
 }
-void H_TDDFT_pw::update_At(void)
+void H_TDDFT_pw::update_At()
 {
     std::cout << "calculate electric potential" << std::endl;
     // time evolve
@@ -345,7 +345,8 @@ double H_TDDFT_pw::cal_v_time_Gauss(const bool last)
 
     double gauss_t = (istep_int - t0 * ncut) * dt_int;
     vext_time = cos(omega * gauss_t + phase) * exp(-gauss_t * gauss_t * 0.5 / (sigma * sigma)) * amp;
-    if(last)gauss_count++;
+    if(last) {gauss_count++;
+}
 
     return vext_time;
 }
@@ -375,7 +376,8 @@ double H_TDDFT_pw::cal_v_time_trapezoid(const bool last)
     }
 
     vext_time = vext_time * amp * cos(omega * istep_int * dt_int + phase);
-    if(last)trape_count++;
+    if(last) {trape_count++;
+}
 
     return vext_time;
 }
@@ -392,7 +394,8 @@ double H_TDDFT_pw::cal_v_time_trigonometric(const bool last)
     const double timenow = istep_int * dt_int;
 
     vext_time = amp * cos(omega1 * timenow + phase1) * sin(omega2 * timenow + phase2) * sin(omega2 * timenow + phase2);
-    if(last)trigo_count++;
+    if(last) {trigo_count++;
+}
 
     return vext_time;
 }
@@ -402,10 +405,11 @@ double H_TDDFT_pw::cal_v_time_heaviside()
     double t0 = *(heavi_t0.begin() + heavi_count);
     double amp = *(heavi_amp.begin() + heavi_count);
     double vext_time = 0.0;
-    if (istep < t0)
+    if (istep < t0) {
         vext_time = amp;
-    else if (istep >= t0)
+    } else if (istep >= t0) {
         vext_time = 0.0;
+}
     heavi_count++;
 
     return vext_time;

diff --git a/source/module_elecstate/potentials/H_TDDFT_pw.h b/source/module_elecstate/potentials/H_TDDFT_pw.h
@@ -1,7 +1,6 @@
 #ifndef H_TDDFT_PW_H
 #define H_TDDFT_PW_H
 
-#include "module_io/input.h"
 #include "module_io/input_conv.h"
 #include "pot_base.h"
 

diff --git a/source/module_esolver/esolver.h b/source/module_esolver/esolver.h
@@ -3,7 +3,6 @@
 
 #include "module_base/matrix.h"
 #include "module_cell/unitcell.h"
-#include "module_io/input.h"
 #include "module_parameter/parameter.h"
 
 namespace ModuleESolver

diff --git a/source/module_esolver/esolver_fp.cpp b/source/module_esolver/esolver_fp.cpp
@@ -2,7 +2,6 @@
 
 #include "module_base/global_variable.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_io/input.h"
 #include "module_parameter/parameter.h"
 namespace ModuleESolver
 {

diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -9,7 +9,6 @@
 #include <iostream>
 
 #include "module_base/timer.h"
-#include "module_io/input.h"
 #include "module_io/json_output/init_info.h"
 #include "module_io/print_info.h"
 #include "module_parameter/parameter.h"

diff --git a/source/module_esolver/esolver_sdft_pw.cpp b/source/module_esolver/esolver_sdft_pw.cpp
@@ -315,15 +315,13 @@ void ESolver_SDFT_PW::after_all_runners()
                                 this->p_hamilt,
                                 (hsolver::HSolverPW_SDFT*)phsol,
                                 &stowf);
-        sto_elecond
-            .decide_nche(PARAM.inp.cond_dt, INPUT.cond_dtbatch, 1e-8, this->nche_sto, PARAM.inp.emin_sto, PARAM.inp.emax_sto);
+        sto_elecond.decide_nche(PARAM.inp.cond_dt, 1e-8, this->nche_sto, PARAM.inp.emin_sto, PARAM.inp.emax_sto);
         sto_elecond.sKG(PARAM.inp.cond_smear,
                         PARAM.inp.cond_fwhm,
                         PARAM.inp.cond_wcut,
                         PARAM.inp.cond_dw,
                         PARAM.inp.cond_dt,
                         PARAM.inp.cond_nonlocal,
-                        INPUT.cond_dtbatch,
                         PARAM.inp.npart_sto);
     }
 }
@@ -353,7 +351,7 @@ void ESolver_SDFT_PW::nscf()
 
     const int iter = 1;
 
-    const double diag_thr = std::max(std::min(1e-5, 0.1 *PARAM.inp.scf_thr / std::max(1.0, GlobalV::nelec)), 1e-12);
+    const double diag_thr = std::max(std::min(1e-5, 0.1 * PARAM.inp.scf_thr / std::max(1.0, GlobalV::nelec)), 1e-12);
 
     std::cout << " DIGA_THR          : " << diag_thr << std::endl;
 

diff --git a/source/module_esolver/print_funcs.h b/source/module_esolver/print_funcs.h
@@ -1,7 +1,7 @@
 #ifndef PRINT_FUNCTIONS_H
 #define PRINT_FUNCTIONS_H
 
-#include "module_io/input.h"
+#include "module_parameter/input_parameter.h"
 #include "module_basis/module_pw/pw_basis_k.h"
 
 namespace Print_functions

diff --git a/source/module_hamilt_general/module_surchem/test/setcell.h b/source/module_hamilt_general/module_surchem/test/setcell.h
@@ -7,7 +7,6 @@
 #include "module_cell/module_neighbor/sltk_atom_arrange.h"
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_cell/unitcell.h"
-#include "module_io/input.h"
 #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
 
 namespace GlobalC

diff --git a/source/module_hamilt_general/module_vdw/test/vdw_test.cpp b/source/module_hamilt_general/module_vdw/test/vdw_test.cpp
@@ -1,6 +1,5 @@
 #include "module_cell/unitcell.h"
 #include "module_cell/setup_nonlocal.h"
-#include "module_io/input.h"
 #include "module_base/mathzone.h"
 #include "module_base/vector3.h"
 #include"gtest/gtest.h"

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/test/test_dftu.cpp
@@ -95,8 +95,8 @@ class DFTUTest : public ::testing::Test
                 GlobalC::dftu.locale[iat][l][0][1].create(2 * l + 1, 2 * l + 1);
             }
         }
-        GlobalC::dftu.U = &U_test;
-        GlobalC::dftu.orbital_corr = &orbital_c_test;
+        GlobalC::dftu.U = {U_test};
+        GlobalC::dftu.orbital_corr = {orbital_c_test};
 
         PARAM.input.onsite_radius = 1.0;
     }
@@ -150,7 +150,7 @@ TEST_F(DFTUTest, constructHRd2d)
     // test for nspin=1
     GlobalV::NSPIN = 1;
     std::vector<ModuleBase::Vector3<double>> kvec_d_in(1, ModuleBase::Vector3<double>(0.0, 0.0, 0.0));
-    hamilt::HS_Matrix_K<double> hsk(paraV, 1);
+    hamilt::HS_Matrix_K<double> hsk(paraV, true);
     hsk.set_zero_hk();
     Grid_Driver gd(0, 0, 0);
     // check some input values
@@ -218,7 +218,7 @@ TEST_F(DFTUTest, constructHRd2cd)
     // test for nspin=2
     GlobalV::NSPIN = 2;
     std::vector<ModuleBase::Vector3<double>> kvec_d_in(2, ModuleBase::Vector3<double>(0.0, 0.0, 0.0));
-    hamilt::HS_Matrix_K<std::complex<double>> hsk(paraV, 1);
+    hamilt::HS_Matrix_K<std::complex<double>> hsk(paraV, true);
     hsk.set_zero_hk();
     Grid_Driver gd(0, 0, 0);
     EXPECT_EQ(LCAO_Orbitals::get_const_instance().Phi[0].getRcut(), 1.0);

diff --git a/source/module_hamilt_lcao/module_dftu/dftu.h b/source/module_hamilt_lcao/module_dftu/dftu.h
@@ -16,6 +16,7 @@
 #include "module_hamilt_lcao/hamilt_lcaodft/force_stress_arrays.h" // mohan add 2024-06-15
 
 #include <string>
+#include <vector>
 
 //==========================================================
 // CLASS :
@@ -47,9 +48,9 @@ class DFTU
     void uramping_update(); // update U by uramping
     bool u_converged(); // check if U is converged
 
-    double* U; // U (Hubbard parameter U)
+    std::vector<double> U = {}; // U (Hubbard parameter U)
     std::vector<double> U0; // U0 (target Hubbard parameter U0)
-    int* orbital_corr; //
+    std::vector<int> orbital_corr = {}; //
     double uramping; // increase U by uramping, default is -1.0
     int omc; // occupation matrix control
     int mixing_dftu; //whether to mix locale

diff --git a/source/module_hamilt_lcao/module_dftu/dftu_tools.cpp b/source/module_hamilt_lcao/module_dftu/dftu_tools.cpp
@@ -12,37 +12,42 @@ void DFTU::cal_VU_pot_mat_complex(const int spin, const bool newlocale, std::com
 
     for (int it = 0; it < GlobalC::ucell.ntype; ++it)
     {
-        if (INPUT.orbital_corr[it] == -1)
+        if (PARAM.inp.orbital_corr[it] == -1) {
             continue;
+}
         for (int ia = 0; ia < GlobalC::ucell.atoms[it].na; ia++)
         {
             const int iat = GlobalC::ucell.itia2iat(it, ia);
             for (int L = 0; L <= GlobalC::ucell.atoms[it].nwl; L++)
             {
-                if (L != INPUT.orbital_corr[it])
+                if (L != PARAM.inp.orbital_corr[it]) {
                     continue;
+}
 
                 for (int n = 0; n < GlobalC::ucell.atoms[it].l_nchi[L]; n++)
                 {
-                    if (n != 0)
+                    if (n != 0) {
                         continue;
+}
 
                     for (int m1 = 0; m1 < 2 * L + 1; m1++)
                     {
                         for (int ipol1 = 0; ipol1 < GlobalV::NPOL; ipol1++)
                         {
                             const int mu = this->paraV->global2local_row(this->iatlnmipol2iwt[iat][L][n][m1][ipol1]);
-                            if (mu < 0)
+                            if (mu < 0) {
                                 continue;
+}
 
                             for (int m2 = 0; m2 < 2 * L + 1; m2++)
                             {
                                 for (int ipol2 = 0; ipol2 < GlobalV::NPOL; ipol2++)
                                 {
                                     const int nu
                                         = this->paraV->global2local_col(this->iatlnmipol2iwt[iat][L][n][m2][ipol2]);
-                                    if (nu < 0)
+                                    if (nu < 0) {
                                         continue;
+}
 
                                     int m1_all = m1 + (2 * L + 1) * ipol1;
                                     int m2_all = m2 + (2 * L + 1) * ipol2;
@@ -68,36 +73,41 @@ void DFTU::cal_VU_pot_mat_real(const int spin, const bool newlocale, double* VU)
 
     for (int it = 0; it < GlobalC::ucell.ntype; ++it)
     {
-        if (INPUT.orbital_corr[it] == -1)
+        if (PARAM.inp.orbital_corr[it] == -1) {
             continue;
+}
         for (int ia = 0; ia < GlobalC::ucell.atoms[it].na; ia++)
         {
             const int iat = GlobalC::ucell.itia2iat(it, ia);
             for (int L = 0; L <= GlobalC::ucell.atoms[it].nwl; L++)
             {
-                if (L != INPUT.orbital_corr[it])
+                if (L != PARAM.inp.orbital_corr[it]) {
                     continue;
+}
 
                 for (int n = 0; n < GlobalC::ucell.atoms[it].l_nchi[L]; n++)
                 {
-                    if (n != 0)
+                    if (n != 0) {
                         continue;
+}
 
                     for (int m1 = 0; m1 < 2 * L + 1; m1++)
                     {
                         for (int ipol1 = 0; ipol1 < GlobalV::NPOL; ipol1++)
                         {
                             const int mu = this->paraV->global2local_row(this->iatlnmipol2iwt[iat][L][n][m1][ipol1]);
-                            if (mu < 0)
+                            if (mu < 0) {
                                 continue;
+}
                             for (int m2 = 0; m2 < 2 * L + 1; m2++)
                             {
                                 for (int ipol2 = 0; ipol2 < GlobalV::NPOL; ipol2++)
                                 {
                                     const int nu
                                         = this->paraV->global2local_col(this->iatlnmipol2iwt[iat][L][n][m2][ipol2]);
-                                    if (nu < 0)
+                                    if (nu < 0) {
                                         continue;
+}
 
                                     int m1_all = m1 + (2 * L + 1) * ipol1;
                                     int m2_all = m2 + (2 * L + 1) * ipol2;
@@ -145,37 +155,41 @@ double DFTU::get_onebody_eff_pot(const int T,
         {
             if (Yukawa)
             {
-                if (m0 == m1)
+                if (m0 == m1) {
                     VU = (this->U_Yukawa[T][L][N] - this->J_Yukawa[T][L][N])
                          * (0.5 - this->locale[iat][L][N][spin](m0, m1));
-                else
+                } else {
                     VU = -(this->U_Yukawa[T][L][N] - this->J_Yukawa[T][L][N]) * this->locale[iat][L][N][spin](m0, m1);
+}
             }
             else
             {
-                if (m0 == m1)
+                if (m0 == m1) {
                     VU = (this->U[T]) * (0.5 - this->locale[iat][L][N][spin](m0, m1));
-                else
+                } else {
                     VU = -(this->U[T]) * this->locale[iat][L][N][spin](m0, m1);
+}
             }
         }
         else
         {
             if (Yukawa)
             {
-                if (m0 == m1)
+                if (m0 == m1) {
                     VU = (this->U_Yukawa[T][L][N] - this->J_Yukawa[T][L][N])
                          * (0.5 - this->locale_save[iat][L][N][spin](m0, m1));
-                else
+                } else {
                     VU = -(this->U_Yukawa[T][L][N] - this->J_Yukawa[T][L][N])
                          * this->locale_save[iat][L][N][spin](m0, m1);
+}
             }
             else
             {
-                if (m0 == m1)
+                if (m0 == m1) {
                     VU = (this->U[T]) * (0.5 - this->locale_save[iat][L][N][spin](m0, m1));
-                else
+                } else {
                     VU = -(this->U[T]) * this->locale_save[iat][L][N][spin](m0, m1);
+}
             }
         }