Changeset ce81a3a

Timestamp:

Apr 22, 2008, 8:57:24 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

f72dc1

Parents:

53b5b6

Message:

CalculateSomeEnergyAndHGNoRT(): added some more comments what in each line is calculated

Associations of formula with lines on code

File:

• pcp/src/pseudo.c (modified) (2 diffs)

pcp/src/pseudo.c ¶

@@ -919 +919 @@
     Fac = 4.*PI/(Lev0->GArray[g].GSq);
     for (it = 0; it < I->Max_Types; it++) {
-      c_re(vp) += (c_re(I->I[it].SFactor[g])*PP->phi_ps_loc[it][g]); 
+      c_re(vp) += (c_re(I->I[it].SFactor[g])*PP->phi_ps_loc[it][g]);  // V^ps,loc
       c_im(vp) += (c_im(I->I[it].SFactor[g])*PP->phi_ps_loc[it][g]);
-      c_re(rp) += (c_re(I->I[it].SFactor[g])*PP->FacGauss[it][g]); 
+      c_re(rp) += (c_re(I->I[it].SFactor[g])*PP->FacGauss[it][g]);    // n^gauss
       c_im(rp) += (c_im(I->I[it].SFactor[g])*PP->FacGauss[it][g]);
     } // rp = n^{Gauss)(G)
-    c_re(rhog) = c_re(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor+c_re(rp);
+    c_re(rhog) = c_re(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor+c_re(rp);  // n + n^gauss = n^~
     c_im(rhog) = c_im(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor+c_im(rp);
     c_re(rhoe) = c_re(Dens->DensityCArray[TotalDensity][Index])*R->HGcFactor;
@@ -936 +936 @@
     SumEG += Fac*(c_re(rp)*c_re(rp)+c_im(rp)*c_im(rp));             // Gauss energy
     SumEHP += Fac*(c_re(rhog)*c_re(rhog)+c_im(rhog)*c_im(rhog));    // E_ES first part
-    SumEH += Fac*(c_re(rhoe)*c_re(rhoe)+c_im(rhoe)*c_im(rhoe));
+    SumEH += Fac*(c_re(rhoe)*c_re(rhoe)+c_im(rhoe)*c_im(rhoe));     // Hartree energy
     SumEPS += 2.*(c_re(Dens->DensityCArray[TotalDensity][Index])*c_re(vp)+
                   c_im(Dens->DensityCArray[TotalDensity][Index])*c_im(vp))*R->HGcFactor;