update soc_base

Author: abacus_fixer

source/source_psi/soc_base.cpp

@@ -15,15 +15,21 @@ void Fcoef::create(const int i1, const int i2, const int i3)
         ind1 = i1;
         ind4 = i2;
         ind5 = i3;
+
         if (this->p != nullptr)
         {
             delete[] this->p;
             this->p = nullptr;
         }
+
         int tot = ind1 * ind2 * ind3 * ind4 * ind5;
+
         this->p = new std::complex<double>[tot];
+
         for (int i = 0; i < tot; i++)
+	{
             this->p[i] = std::complex<double>(0.0, 0.0);
+	}
     }
     else
     {
@@ -57,9 +63,13 @@ SocBase::~SocBase()
 double SocBase::spinor(const int l, const double j, const int m, const int spin) const
 {
     if (spin != 0 && spin != 1)
+    {
         ModuleBase::WARNING_QUIT("spinor", "spin direction unknown");
+    }
     if (m < -l - 1 || m > l)
+    {
         ModuleBase::WARNING_QUIT("spinor", "m not allowed");
+    }
 
     double den = 1.0 / (2.0 * l + 1.0); // denominator
 
@@ -86,9 +96,13 @@ double SocBase::spinor(const int l, const double j, const int m, const int spin)
         else
         {
             if (spin == 0)
+	    {
                 spinor0 = sqrt((l - m + 1.0) * den);
+	    }
             if (spin == 1)
+	    {
                 spinor0 = -sqrt((l + m) * den);
+	    }
         }
     }
     else
@@ -147,9 +161,13 @@ int SocBase::sph_ind(const int l, const double j, const int m, const int spin) c
     if (fabs(j - l - 0.5) < 1e-8)
     {
         if (spin == 0)
+	{
             sph_ind0 = m;
+	}
         if (spin == 1)
+	{
             sph_ind0 = m + 1;
+	}
     }
     else if (fabs(j - l + 0.5) < 1e-8)
     {
@@ -201,4 +219,4 @@ void SocBase::set_fcoef(const int &l1,
         coeff += rotylm(m1, mi) * spinor(l1, j1, m, is1) * conj(rotylm(m2, mj)) * spinor(l2, j2, m, is2);
     }
     this->fcoef(it, is1, is2, ip1, ip2) = coeff;
-}
+}

source/source_psi/soc_base.h

@@ -54,14 +54,14 @@ class SocBase
     int sph_ind(const int l, const double j, const int m, const int spin) const;
 
     void rot_ylm(const int lmax);
-    // std::complex<double> **rotylm;
 
     const std::complex<double> &rotylm(const int &i1, const int &i2) const
     {
         return p_rot[l2plus1_ * i1 + i2];
     }
 
     Fcoef fcoef;
+
     void set_fcoef(const int &l1,
                    const int &l2,
                    const int &is1,
@@ -74,10 +74,12 @@ class SocBase
                    const int &ip1,
                    const int &ip2);
 
-    // int npol;
   private:
+
     int l_max_ = -1; // maximum orbital index, must initialized before set_fcoef
+
     int l2plus1_ = -1;
+
     std::complex<double> *p_rot = nullptr;
 };
 #endif