Remove check_f_delta().

Author: ErjieWu

source/module_hamilt_lcao/module_deepks/deepks_force.cpp

@@ -263,32 +263,6 @@ void DeePKS_domain::cal_f_delta(const hamilt::HContainer<double>* dmr,
     return;
 }
 
-// prints forces and stress from DeePKS (LCAO)
-void DeePKS_domain::check_f_delta(const int nat, ModuleBase::matrix& f_delta, ModuleBase::matrix& svnl_dalpha)
-{
-    ModuleBase::TITLE("DeePKS_domain", "check_F_delta");
-
-    std::ofstream ofs("F_delta.dat");
-    ofs << std::setprecision(10);
-
-    for (int iat = 0; iat < nat; iat++)
-    {
-        ofs << f_delta(iat, 0) << " " << f_delta(iat, 1) << " " << f_delta(iat, 2) << std::endl;
-    }
-
-    std::ofstream ofs1("stress_delta.dat");
-    ofs1 << std::setprecision(10);
-    for (int ipol = 0; ipol < 3; ipol++)
-    {
-        for (int jpol = 0; jpol < 3; jpol++)
-        {
-            ofs1 << svnl_dalpha(ipol, jpol) << " ";
-        }
-        ofs1 << std::endl;
-    }
-    return;
-}
-
 template void DeePKS_domain::cal_f_delta<double>(const hamilt::HContainer<double>* dmr,
                                                  const UnitCell& ucell,
                                                  const LCAO_Orbitals& orb,

source/module_hamilt_lcao/module_deepks/deepks_force.h

@@ -21,9 +21,8 @@ namespace DeePKS_domain
 // This file contains subroutines for calculating F_delta,
 // which is defind as sum_mu,nu rho_mu,nu d/dX (<chi_mu|alpha>V(D)<alpha|chi_nu>)
 
-// There are 2 subroutines in this file:
+// There are 1 subroutine in this file:
 // 1. cal_f_delta, which is used for F_delta calculation
-// 2. check_f_delta, which prints F_delta into F_delta.dat for checking
 
 template <typename TK>
 void cal_f_delta(const hamilt::HContainer<double>* dmr,
@@ -39,8 +38,6 @@ void cal_f_delta(const hamilt::HContainer<double>* dmr,
                  ModuleBase::matrix& f_delta,
                  const bool isstress,
                  ModuleBase::matrix& svnl_dalpha);
-
-void check_f_delta(const int nat, ModuleBase::matrix& f_delta, ModuleBase::matrix& svnl_dalpha);
 } // namespace DeePKS_domain
 
 #endif

source/module_hamilt_lcao/module_deepks/test/LCAO_deepks_test.cpp

@@ -389,7 +389,14 @@ void test_deepks<T>::check_f_delta_and_stress_delta()
                                   fvnl_dalpha,
                                   cal_stress,
                                   svnl_dalpha);
-    DeePKS_domain::check_f_delta(ucell.nat, fvnl_dalpha, svnl_dalpha);
+    std::ofstream ofs_f("F_delta.dat");
+    std::ofstream ofs_s("stress_delta.dat");
+    ofs_f << std::setprecision(10);
+    ofs_s << std::setprecision(10);
+    fvnl_dalpha.print(ofs_f);
+    ofs_f.close();
+    svnl_dalpha.print(ofs_s);
+    ofs_s.close();
 
     this->compare_with_ref("F_delta.dat", "F_delta_ref.dat");
     this->compare_with_ref("stress_delta.dat", "stress_delta_ref.dat");

tests/09_DeePKS/100_NO_GO_deepks_UT/F_delta_ref.dat

@@ -1,5 +1,5 @@
--0.001311934522 0.0005253265646 0.003958601889
-9.413138319e-05 7.995452788e-05 -0.009899538194
--0.004487176496 1.637013236e-05 0.001471794325
-0.002672934873 0.004945265475 0.002072204459
-0.003032044761 -0.0055669167 0.002396937523
+-0.001311934522	0.0005253265646	0.003958601889	
+9.413138319e-05	7.995452788e-05	-0.009899538194	
+-0.004487176496	1.637013236e-05	0.001471794325	
+0.002672934873	0.004945265475	0.002072204459	
+0.003032044761	-0.0055669167	0.002396937523	

tests/09_DeePKS/100_NO_GO_deepks_UT/stress_delta_ref.dat

@@ -1,3 +1,3 @@
--1.339663125e-07 4.35875257e-09 -7.32591443e-09 
-4.35875257e-09 -1.616390428e-07 4.489755833e-09 
--7.32591443e-09 4.489755833e-09 -1.981139263e-07 
+-1.339663125e-07	4.330236026e-09	-7.262009516e-09	
+4.330236026e-09	-1.616390428e-07	4.577413226e-09	
+-7.262009516e-09	4.577413226e-09	-1.981139263e-07	

tests/09_DeePKS/100_NO_KP_deepks_UT/F_delta_ref.dat

@@ -1,3 +1,3 @@
-0.001927511403 0.002216346196 0.001021128399
--0.00185327459 -0.0009686234405 0.0005694745218
--7.42368129e-05 -0.001247722756 -0.001590602921
+0.001927511403	0.002216346196	0.001021128399	
+-0.00185327459	-0.0009686234405	0.0005694745218	
+-7.42368129e-05	-0.001247722756	-0.001590602921	

tests/09_DeePKS/100_NO_KP_deepks_UT/stress_delta_ref.dat

@@ -1,3 +1,3 @@
--1.222217201e-06 -9.226694044e-07 -1.793998509e-09 
--9.226694044e-07 -5.946175402e-08 8.325163035e-07 
--1.793998509e-09 8.325163035e-07 1.112869552e-06 
+-1.222217201e-06	-9.226694044e-07	-1.793998509e-09	
+-9.226694044e-07	-5.946175402e-08	8.325163035e-07	
+-1.793998509e-09	8.325163035e-07	1.112869552e-06