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added local Madelung energy to localAtomData output
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meisenbach committed Apr 16, 2024
1 parent 608e4d4 commit 973840c
Showing 1 changed file with 4 additions and 3 deletions.
7 changes: 4 additions & 3 deletions src/Main/writeInfoEvec.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -25,12 +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\n",
"%.15lf %21.15lf %21.15lf %21.15lf %10.6lf %10.6lf %.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.mvalws, atom.r_mesh[atom.jmt], atom.r_mesh[atom.jws],
atom.localMadelungEnergy);
}

static void readSingleEvec(FILE *f, int &z, int &i, Real &posX, Real &posY,
Expand Down Expand Up @@ -169,7 +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\n");
"mvalws localElectrostaticEnergy\n");

fprintf(outf, "%.15lf %.15lf %.15lf %.15lf\n", lsms.totalEnergy, eband,
lsms.chempot, lsms.u0);
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