write Madelung potential to Atom Data Output

mstsuite · Apr 17, 2024 · f95da1b · f95da1b
1 parent 973840c
commit f95da1b
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Showing 5 changed files with 11 additions and 6 deletions.
diff --git a/src/Communication/LSMSCommunication.cpp b/src/Communication/LSMSCommunication.cpp
@@ -636,6 +636,7 @@ void communicateSingleAtomData(LSMSCommunication &comm, int from, int to,
     MPI_Pack(atom.xvalws, 2, MPI_DOUBLE, buf, s, &pos, comm.comm);
     MPI_Pack(&atom.localEnergy, 1, MPI_DOUBLE, buf, s, &pos, comm.comm);
     MPI_Pack(&atom.localMadelungEnergy, 1, MPI_DOUBLE, buf, s, &pos, comm.comm);
+    MPI_Pack(&atom.localMadelungPotential, 1, MPI_DOUBLE, buf, s, &pos, comm.comm);
     MPI_Pack(&atom.alloy_class, 1, MPI_INT, buf, s, &pos, comm.comm);
     MPI_Pack(&atom.omegaMT, 1, MPI_DOUBLE, buf, s, &pos, comm.comm);
     MPI_Pack(&atom.omegaWS, 1, MPI_DOUBLE, buf, s, &pos, comm.comm);
@@ -706,8 +707,8 @@ void communicateSingleAtomData(LSMSCommunication &comm, int from, int to,
     MPI_Unpack(buf, s, &pos, atom.evecOut, 3, MPI_DOUBLE, comm.comm);
     MPI_Unpack(buf, s, &pos, atom.xvalws, 2, MPI_DOUBLE, comm.comm);
     MPI_Unpack(buf, s, &pos, &atom.localEnergy, 1, MPI_DOUBLE, comm.comm);
-    MPI_Unpack(buf, s, &pos, &atom.localMadelungEnergy, 1, MPI_DOUBLE,
-               comm.comm);
+    MPI_Unpack(buf, s, &pos, &atom.localMadelungEnergy, 1, MPI_DOUBLE, comm.comm);
+    MPI_Unpack(buf, s, &pos, &atom.localMadelungPotential, 1, MPI_DOUBLE, comm.comm);
     MPI_Unpack(buf, s, &pos, &atom.alloy_class, 1, MPI_INT, comm.comm);
     MPI_Unpack(buf, s, &pos, &atom.omegaMT, 1, MPI_DOUBLE, comm.comm);
     MPI_Unpack(buf, s, &pos, &atom.omegaWS, 1, MPI_DOUBLE, comm.comm);

diff --git a/src/Main/writeInfoEvec.cpp b/src/Main/writeInfoEvec.cpp
@@ -25,13 +25,13 @@ static void writeSingleLocalAtomData(FILE *f, int z, int i, Real posX,
   fprintf(f,
           "%3d %8d  %21.15lf  %21.15lf  %21.15lf  %12.6lf %12.6lf  %21.15lf  "
           "%21.15lf  %21.15lf  %21.15lf  %21.15lf  %21.15lf  %8.4lf  %.15lf  "
-          "%.15lf %21.15lf %21.15lf %21.15lf %10.6lf %10.6lf  %.15lf\n",
+          "%.15lf %21.15lf %21.15lf %21.15lf %10.6lf %10.6lf  %.15lf %.15lf\n",
           z, i, posX, posY, posZ, atom.qtotws, atom.mtotws, atom.evec[0],
           atom.evec[1], atom.evec[2], atom.b_con[0], atom.b_con[1],
           atom.b_con[2], atom.vSpinShift, atom.omegaWS,
           atom.localEnergy + atom.localMadelungEnergy, atom.mtotmt, atom.mvalmt,
           atom.mvalws, atom.r_mesh[atom.jmt], atom.r_mesh[atom.jws],
-          atom.localMadelungEnergy);
+          atom.localMadelungEnergy, atom.localMadelungPotential);
 }
 
 static void readSingleEvec(FILE *f, int &z, int &i, Real &posX, Real &posY,
@@ -170,7 +170,7 @@ int writeLocalAtomData(LSMSCommunication &comm, LSMSSystemParameters &lsms,
     fprintf(outf,
             "# Z global_id x y z  qtotws  mtotws  evec_x evec_y evec_z  e_mix  "
             "B_x B_y B_z  vSpinShift localVolume localEnergy  mtotmt  mvalmt  "
-            "mvalws localElectrostaticEnergy\n");
+            "mvalws localElectrostaticEnergy Vmad\n");
 
     fprintf(outf, "%.15lf %.15lf %.15lf %.15lf\n", lsms.totalEnergy, eband,
             lsms.chempot, lsms.u0);

diff --git a/src/Potential/calculateChargesPotential.cpp b/src/Potential/calculateChargesPotential.cpp
@@ -689,6 +689,7 @@ void calculatePotential(LSMSCommunication &comm, LSMSSystemParameters &lsms, Loc
     u0Sum += u0 * local.n_per_type[i];
     u0MTSum += u0MT * local.n_per_type[i];
     local.atom[i].localMadelungEnergy = u0;
+    local.atom[i].localMadelungPotential = vmt1[1];
   }
 
 /*

diff --git a/src/Potential/newPotential.cpp b/src/Potential/newPotential.cpp
@@ -88,6 +88,7 @@ void lsms::ASAPotential::calculatePotential(LSMSCommunication &comm,
     }
 
     local.atom[i].localMadelungEnergy = u0;
+    local.atom[i].localMadelungPotential = vmt1;
     u0Sum += u0;
 
     /**
@@ -259,4 +260,4 @@ void lsms::ASAPotential::calculatePotential(LSMSCommunication &comm,
   }
 
   lsms.vmt = vpot_ave;
-}
+}
diff --git a/src/SingleSite/AtomData.hpp b/src/SingleSite/AtomData.hpp
@@ -485,6 +485,8 @@ class AtomData {
   Real localEnergy{};
   Real localMadelungEnergy{};
 
+  Real localMadelungPotential{};
+
 // Alloy Class
   int alloy_class{};