refactor: remove default values of new parameters

Author: maki49

source/source_cell/module_symmetry/symmetry.h

@@ -179,29 +179,29 @@ class Symmetry : public Symmetry_Basic
     void rhog_symmetry(std::complex<double> *rhogtot, int* ixyz2ipw, const int &nx,
             const int &ny, const int &nz, const int & fftnx, const int &fftny, const int &fftnz,
             const bool gamma_only_pw,
-            const ModuleBase::Matrix3* kgmatrix_in = nullptr,
-            const ModuleBase::Vector3<double>* gtrans_in = nullptr, const int nop = -1);
-
-	/// @brief Symmetrize the nspin=4 (non-collinear/SOC) spin density in reciprocal space.
-	/// The three Pauli spin components (rho^x, rho^y, rho^z) are processed TOGETHER because
-	/// each symmetry operation g couples the spatial map with a spin rotation W(g):
-	///     m_sym(G) = (1/|G|) sum_g W(g) * m(g^{-1} G) * phase(g).
-	/// The spatial bookkeeping (grouping/phase) is identical to rhog_symmetry; the only
-	/// difference is that the per-g spin rotation W(g) is applied to the 3-vector. `wspin`
-	/// is the precomputed array (size nrotk) of spin-rotation matrices, with
-	///     wspin[s] = SpinRotation::spin_so3(direct_to_cartesian(gmatrix[s], latvec)),
-	/// such that m'^i = sum_j wspin[s]_{ij} m^j under symmetry operation s.
-	/// @param trs_inv  time-reversal sign per operation (+1 unitary, -1 antiunitary Theta*g), from
-	///        density_sym_ops(). Theta flips the magnetization, so the antiunitary elements
-	///        contribute  m -> -W(g) m  instead of  m -> W(g) m. nullptr means all +1.
-	/// @param kgmatrix_in,gtrans_in,nop  optional operation set (default: the nrotk unitary members).
-	void rhog_symmetry_nspin4(std::complex<double>* rhogtot_x, std::complex<double>* rhogtot_y,
-			std::complex<double>* rhogtot_z, const ModuleBase::Matrix3* wspin,
-			int* ixyz2ipw, const int &nx, const int &ny, const int &nz,
-			const int & fftnx, const int &fftny, const int &fftnz,
-			const double* trs_inv = nullptr,
-			const ModuleBase::Matrix3* kgmatrix_in = nullptr,
-			const ModuleBase::Vector3<double>* gtrans_in = nullptr, const int nop = -1);
+            const ModuleBase::Matrix3* kgmatrix_in,
+            const ModuleBase::Vector3<double>* gtrans_in, const int nop);
+
+    /// @brief Symmetrize the nspin=4 (non-collinear/SOC) spin density in reciprocal space.
+    /// The three Pauli spin components (rho^x, rho^y, rho^z) are processed TOGETHER because
+    /// each symmetry operation g couples the spatial map with a spin rotation W(g):
+    ///     m_sym(G) = (1/|G|) sum_g W(g) * m(g^{-1} G) * phase(g).
+    /// The spatial bookkeeping (grouping/phase) is identical to rhog_symmetry; the only
+    /// difference is that the per-g spin rotation W(g) is applied to the 3-vector. `wspin`
+    /// is the precomputed array (size nrotk) of spin-rotation matrices, with
+    ///     wspin[s] = SpinRotation::spin_so3(direct_to_cartesian(gmatrix[s], latvec)),
+    /// such that m'^i = sum_j wspin[s]_{ij} m^j under symmetry operation s.
+    /// @param trs_inv  time-reversal sign per operation (+1 unitary, -1 antiunitary Theta*g), from
+    ///        density_sym_ops(). Theta flips the magnetization, so the antiunitary elements
+    ///        contribute  m -> -W(g) m  instead of  m -> W(g) m. nullptr means all +1.
+    /// @param kgmatrix_in,gtrans_in,nop  optional operation set (default: the nrotk unitary members).
+    void rhog_symmetry_nspin4(std::complex<double>* rhogtot_x, std::complex<double>* rhogtot_y,
+            std::complex<double>* rhogtot_z, const ModuleBase::Matrix3* wspin,
+            int* ixyz2ipw, const int &nx, const int &ny, const int &nz,
+            const int & fftnx, const int &fftny, const int &fftnz,
+            const double* trs_inv,
+            const ModuleBase::Matrix3* kgmatrix_in,
+            const ModuleBase::Vector3<double>* gtrans_in, const int nop);
 
     /// symmetrize a vector3 with nat elements, which can be forces or variation of atom positions in relax
     void symmetrize_vec3_nat(double* v)const;   // force

source/source_cell/module_symmetry/test/symmetry_rho_soc_test.cpp

@@ -121,9 +121,9 @@ TEST(RhogSymmetrySoc, Idempotence)
     std::vector<std::complex<double>> x(NXYZ), y(NXYZ), z(NXYZ);
     fill_density(x, y, z);
 
-    symm.rhog_symmetry_nspin4(x.data(), y.data(), z.data(), wspin.data(), ixyz2ipw.data(), N, N, N, N, N, N);
+    symm.rhog_symmetry_nspin4(x.data(), y.data(), z.data(), wspin.data(), ixyz2ipw.data(), N, N, N, N, N, N, nullptr, nullptr, nullptr, -1);
     std::vector<std::complex<double>> x1 = x, y1 = y, z1 = z;
-    symm.rhog_symmetry_nspin4(x.data(), y.data(), z.data(), wspin.data(), ixyz2ipw.data(), N, N, N, N, N, N);
+    symm.rhog_symmetry_nspin4(x.data(), y.data(), z.data(), wspin.data(), ixyz2ipw.data(), N, N, N, N, N, N, nullptr, nullptr, nullptr, -1);
 
     for (int i = 0; i < NXYZ; ++i)
     {
@@ -144,7 +144,7 @@ TEST(RhogSymmetrySoc, GroupInvariance)
 
     std::vector<std::complex<double>> x(NXYZ), y(NXYZ), z(NXYZ);
     fill_density(x, y, z);
-    symm.rhog_symmetry_nspin4(x.data(), y.data(), z.data(), wspin.data(), ixyz2ipw.data(), N, N, N, N, N, N);
+    symm.rhog_symmetry_nspin4(x.data(), y.data(), z.data(), wspin.data(), ixyz2ipw.data(), N, N, N, N, N, N, nullptr, nullptr, nullptr, -1);
 
     // non-triviality guard: the symmetrized density must not be all-zero, otherwise
     // invariance would hold trivially and the test would be meaningless.

source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.h

@@ -87,7 +87,7 @@ namespace ModuleSymmetry
         /// T_mm' = [c^\dagger D c]_mm', the rotation matrix in the representation of real sphere harmonics
         /// @param nop  number of operations in gmatc; <0 means nsym_ (the unitary ones only).
         ///             Pass nsym_+nanti_ to also build the antiunitary operations' T_l.
-        void cal_rotmat_Slm(const ModuleBase::Matrix3* gmatc, const int lmax, const int nop = -1);
+        void cal_rotmat_Slm(const ModuleBase::Matrix3* gmatc, const int lmax, const int nop);
 
         /// set a block matrix onto a 2d-parallelized matrix(col-maj), at the position (starti, startj) 
         /// if trans=true, the block matrix is transposed before setting
@@ -100,7 +100,7 @@ namespace ModuleSymmetry
         /// finally we will use D(k)=M(R, k)^\dagger*D(Rk)*M(R, k) to recover D(k) from D(Rk).
         std::vector<std::complex<double>> contruct_2d_rot_mat_ao(const Symmetry& symm, const Atom* atoms, const Statistics& cell_st,
             const TCdouble& kvec_d_ibz, int isym, const Parallel_2D& pv,
-            const SpinRotation::Su2& spin_U = SpinRotation::Su2{ 1.0, 0.0, 0.0, 1.0 }) const;
+            const SpinRotation::Su2& spin_U /*= SpinRotation::Su2{ 1.0, 0.0, 0.0, 1.0 }*/) const;
 
         std::vector<std::vector<RI::Tensor<std::complex<double>>>>& get_rotmat_Slm() { return this->rotmat_Slm_; }
 

source/source_lcao/module_ri/module_exx_symmetry/test/symmetry_rotation_test.cpp

@@ -115,7 +115,7 @@ TEST_F(SymmetryRotationTest, OvlpYS)
 
 TEST_F(SymmetryRotationTest, RotMat)
 {
-    symrot.cal_rotmat_Slm(&C41, 1);
+    symrot.cal_rotmat_Slm(&C41, 1, -1);
     RI::Tensor<std::complex<double>>& rotmat = symrot.get_rotmat_Slm()[0][1];
     int l = 1;
     for (int m1 = -l;m1 <= l;++m1)