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Update lsms_asa.cpp
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@meisenbach
meisenbach authored Jan 10, 2024
1 parent 481fd0f commit 2fa1c23
Showing 1 changed file with 55 additions and 55 deletions.
110 changes: 55 additions & 55 deletions src/Main/lsms_asa.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -114,26 +114,26 @@ int main(int argc, char *argv[]) {
if (comm.rank == 0) lsms.global.iprint = 0;

if (comm.rank == 0) {
fmt::printf("LSMS_3: Program started\n");
fmt::printf("Using %d MPI processes\n", comm.size);
fmt::print("LSMS_3: Program started\n");
fmt::print("Using {} MPI processes\n", comm.size);
#ifdef _OPENMP
fmt::printf("Using %d OpenMP threads\n", omp_get_max_threads());
fmt::print("Using {} OpenMP threads\n", omp_get_max_threads());
#endif
acceleratorPrint();
#ifdef LSMS_NO_COLLECTIVES
fmt::printf(
fmt::print(
"\nWARNING!!!\nCOLLECTIVE COMMUNICATION (ALLREDUCE etc.) ARE "
"SKIPPED!\n");
fmt::printf("THIS IS FOR TESTING ONLY!\nRESULTS WILL BE WRONG!!!\n\n");
fmt::print("THIS IS FOR TESTING ONLY!\nRESULTS WILL BE WRONG!!!\n\n");
#endif
fmt::printf("Reading input file '%s'\n", inputFileName);
fmt::print("Reading input file '{}'\n", inputFileName);
fflush(stdout);

if (luaL_loadfile(L, inputFileName) || lua_pcall(L, 0, 0, 0)) {
fprintf(stderr, "!! Cannot run input file!!\n");
exit(1);
}
fmt::printf("Loaded input file!\n");
fmt::print("Loaded input file!\n");
fflush(stdout);

if (readInput(L, lsms, crystal, mix, potentialShifter, alloyDesc)) {
Expand All @@ -144,10 +144,10 @@ int main(int argc, char *argv[]) {
// Fix to ASA
lsms.mtasa = 1;
fmt::print("===========================================\n");
fmt::printf("System information:\n");
fmt::printf("Number of atoms : %10d\n", crystal.num_atoms);
fmt::printf("Number of atomic types : %10d\n", crystal.num_types);
fmt::printf("Performing Atomic Sphere Approximation (ASA) calculation\n");
fmt::print("System information:\n");
fmt::print("Number of atoms : {:10d}\n", crystal.num_atoms);
fmt::print("Number of atomic types : {:10d}\n", crystal.num_types);
fmt::print("Performing Atomic Sphere Approximation (ASA) calculation\n");
fmt::print("===========================================\n");
fflush(stdout);
}
Expand Down Expand Up @@ -196,14 +196,14 @@ int main(int argc, char *argv[]) {

double timeBuildLIZandCommList = MPI_Wtime();
if (lsms.global.iprint >= 0) {
fmt::printf(
fmt::print(
"building the LIZ and Communication lists [buildLIZandCommLists]\n");
fflush(stdout);
}
buildLIZandCommLists(comm, lsms, crystal, local);
timeBuildLIZandCommList = MPI_Wtime() - timeBuildLIZandCommList;
if (lsms.global.iprint >= 0) {
fmt::printf("time for buildLIZandCommLists [num_local=%d]: %lf sec\n",
fmt::print("time for buildLIZandCommLists [num_local={}]: {} sec\n",
local.num_local, timeBuildLIZandCommList);
fflush(stdout);
}
Expand Down Expand Up @@ -246,7 +246,7 @@ int main(int argc, char *argv[]) {

#ifdef LSMS_DEBUG
if (lsms.global.iprint >= 0) {
fmt::printf(
fmt::print(
"Entering the Voronoi construction BEFORE loading the potentials.\n");
fflush(stdout);
}
Expand All @@ -262,7 +262,7 @@ int main(int argc, char *argv[]) {

#ifdef LSMS_DEBUG
if (lsms.global.iprint >= 0) {
fmt::printf("Entering the LOADING of the potentials.\n");
fmt::print("Entering the LOADING of the potentials.\n");
fflush(stdout);
}
MPI_Barrier(comm.comm);
Expand All @@ -273,34 +273,34 @@ int main(int argc, char *argv[]) {
timeLoadPotential = MPI_Wtime() - timeLoadPotential;

if (lsms.global.iprint >= 0) {
fmt::printf("time loadPotential: %lf sec\n\n", timeLoadPotential);
fmt::print("time loadPotential: {} sec\n\n", timeLoadPotential);

fprintf(stdout, "LIZ for atom 0 on this node\n");
printLIZInfo(stdout, local.atom[0]);
if (local.atom[0].forceZeroMoment) {
fprintf(stdout, "\nMagnetic moment of atom 0 forced to be zero!\n\n");
fprint(stdout, "\nMagnetic moment of atom 0 forced to be zero!\n\n");
}
}

// Read evec file if in is define
if (lsms.infoEvecFileIn[0] != 0) {
readInfoEvec(comm, lsms, crystal, local, lsms.infoEvecFileIn);
if (lsms.global.iprint >= 0) {
fprintf(stdout, "Evec are read from: %s\n", lsms.infoEvecFileIn);
fprint(stdout, "Evec are read from: {}\n", lsms.infoEvecFileIn);
}
}

if (!alloyDesc.empty()) {
if (lsms.global.iprint >= 0) {
fmt::printf("Entering the LOADING of the alloy banks.\n");
fmt::print("Entering the LOADING of the alloy banks.\n");
fflush(stdout);
}
loadAlloyBank(comm, lsms, alloyDesc, alloyBank);
}

#ifdef LSMS_DEBUG
if (lsms.global.iprint >= 0) {
fmt::printf(
fmt::print(
"Entering the Voronoi construction AFTER loading the potentials.\n");
fflush(stdout);
}
Expand All @@ -327,7 +327,7 @@ int main(int argc, char *argv[]) {
calculateVolumes(comm, lsms, crystal, local);
timeCalculateVolumes = MPI_Wtime() - timeCalculateVolumes;
if (lsms.global.iprint >= 0) {
fmt::printf("time calculateVolumes: %lf sec\n\n", timeCalculateVolumes);
fmt::print("time calculateVolumes: {} sec\n\n", timeCalculateVolumes);
}

// initialize Mixing
Expand Down Expand Up @@ -365,7 +365,7 @@ int main(int argc, char *argv[]) {

timeSetupMixing = MPI_Wtime() - timeSetupMixing;
if (lsms.global.iprint >= 0) {
fmt::printf("time setupMixing: %lf sec\n\n", timeSetupMixing);
fmt::print("time setupMixing: {} sec\n\n", timeSetupMixing);
}

double timeCalculateMadelungMatrix = MPI_Wtime();
Expand All @@ -379,7 +379,7 @@ int main(int argc, char *argv[]) {
timeCalculateMadelungMatrix = MPI_Wtime() - timeCalculateMadelungMatrix;

if (comm.rank == 0) {
fmt::printf("time calculateMultiMadelungMatrices: %lf sec\n\n",
fmt::print("time calculateMultiMadelungMatrices: {} sec\n\n",
timeCalculateMadelungMatrix);
}

Expand Down Expand Up @@ -424,7 +424,7 @@ int main(int argc, char *argv[]) {
Real oldTotalEnergy = lsms.totalEnergy;

if (lsms.global.iprint >= 0) {
fmt::printf("Total number of iterations:%d\n", lsms.nscf);
fmt::print("Total number of iterations:{}\n", lsms.nscf);
fflush(stdout);
}

Expand Down Expand Up @@ -462,7 +462,7 @@ int main(int argc, char *argv[]) {
lsms::checkRadialChargeDensity(lsms, local);

if (comm.rank == 0) {
fmt::printf("Initial MTZ: %20.9f\n", lsms.vmt);
fmt::print("Initial MTZ: {:20.9f}\n", lsms.vmt);
}

}
Expand All @@ -483,7 +483,7 @@ int main(int argc, char *argv[]) {
std::fill(qsub.begin(), qsub.end(), 0.0);

if (lsms.global.iprint >= -1 && comm.rank == 0)
fmt::printf("SCF iteration %d:\n", iteration);
fmt::print("SCF iteration {}:\n", iteration);

// Recalculate core states from `vr`
lsms::calculateCoreStates(comm, lsms, local);
Expand Down Expand Up @@ -541,13 +541,13 @@ int main(int argc, char *argv[]) {
spdMixingParameter = mix.initSpdMixingParameter;
spd_mixer_type = mix.init_spd_mixer_type;
if (comm.rank == 0) {
fmt::printf(" === Change Mixer (Initial) ===\n");
fmt::print(" === Change Mixer (Initial) ===\n");
}
} else {
spdMixingParameter = mix.spdMixingParameter;
spd_mixer_type = mix.spd_mixer_type;
if (comm.rank == 0) {
fmt::printf(" === Change Mixer ===\n");
fmt::print(" === Change Mixer ===\n");
}
}

Expand All @@ -558,7 +558,7 @@ int main(int argc, char *argv[]) {
if (mix.n_init_spin_iterations > 0) {
if (mix.n_init_spin_iterations == (iteration - mix.n_init_iterations)) {
if (comm.rank == 0) {
fmt::printf(" === Change Mixer (After) ===\n");
fmt::print(" === Change Mixer (After) ===\n");
}
spdMixingParameter = mix.spdMixingParameter;
spd_mixer_type = mix.spd_mixer_type;
Expand Down Expand Up @@ -704,17 +704,17 @@ int main(int argc, char *argv[]) {
gap_size = std::max(gap_size, 2);
size += 10;

fmt::printf("MTZ = %*.9f Ry\n", size, lsms.vmt);
fmt::printf("Band Energy = %*.9f Ry %*s Fermi Energy = %15.12f Ry\n",
fmt::print("MTZ = {:{}.9f} Ry\n", size, lsms.vmt);
fmt::print("Band Energy = {:{}.9f} Ry %*s Fermi Energy = %15.12f Ry\n",
size, eband, gap_size, "", lsms.chempot);
fmt::printf("Total Energy = %*.9f Ry\n", size, lsms.totalEnergy);
fmt::printf("QRMS = %*.5e\n", size, qrms);
fmt::printf("VRMS = %*.5e\n", size, vrms);
fmt::printf("atol. Energy = %*.5e\n", size,
fmt::print("Total Energy = {:{}.9f} Ry\n", size, lsms.totalEnergy);
fmt::print("QRMS = {:{}.5e}\n", size, qrms);
fmt::print("VRMS = {:{}.5e}\n", size, vrms);
fmt::print("atol. Energy = {:{}.5e}\n", size,
std::abs((lsms.totalEnergy - oldTotalEnergy)));

if (lsms.n_spin_pola == 2) {
fmt::printf("ave. mag. = %*.9f\n", size, mag);
fmt::print("ave. mag. = {:{}.9f}\n", size, mag);
}

}
Expand Down Expand Up @@ -846,44 +846,44 @@ int main(int argc, char *argv[]) {
size = std::max(size, num_digits(static_cast<int>(lsms.totalEnergy)));
size += 17;

fmt::printf("Band Energy = %*.15f Ry\n", size, eband);
fmt::printf("Fermi Energy = %*.15f Ry\n", size, lsms.chempot);
fmt::printf("Total Energy = %*.15f Ry\n", size, lsms.totalEnergy);
fmt::print("Band Energy = {:{}.15f} Ry\n", size, eband);
fmt::print("Fermi Energy = {:{}.15f} Ry\n", size, lsms.chempot);
fmt::print("Total Energy = {:{}.15f} Ry\n", size, lsms.totalEnergy);

fmt::printf("\nTimings:\n========\n");
fmt::print("\nTimings:\n========\n");

fmt::printf("LSMS Runtime = %lf s\n", lsmsRuntime.
fmt::print("LSMS Runtime = {} s\n", lsmsRuntime.
count()
);
fmt::printf("LSMS Initialization Time = %lf s\n", lsmsInitTime.
fmt::print("LSMS Initialization Time = {} s\n", lsmsInitTime.
count()
);
fmt::printf("timeScfLoop = %lf s\n", timeScfLoop);
fmt::printf(" number of iteration:%d\n", iteration);
fmt::printf("timeScfLoop/iteration = %lf s\n",
fmt::print("timeScfLoop = {} s\n", timeScfLoop);
fmt::print(" number of iteration: {}\n", iteration);
fmt::print("timeScfLoop/iteration = {} s\n",
timeScfLoop / (double) iteration);
fmt::printf("timeCalcChemPot/iteration = %lf s\n",
fmt::print("timeCalcChemPot/iteration = {} s\n",
timeCalcChemPot / (double) iteration);
fmt::printf("timeCalcPotenial/iteration = %lf s\n",
fmt::print("timeCalcPotenial/iteration = {} s\n",
timeCalcPotential / (double) iteration);
fmt::printf("timeCalcCharge/iteration = %lf s\n",
fmt::print("timeCalcCharge/iteration = {} s\n",
timeCalcCharge / (double) iteration);
fmt::printf("timeCalcMixPotal/iteration = %lf s\n",
fmt::print("timeCalcMixPotal/iteration = {} s\n",
timeCalcMixPotential / (double) iteration);
fmt::printf("timeCalcMixChd/iteration = %lf s\n",
fmt::print("timeCalcMixChd/iteration = {} s\n",
timeCalcMixCharge / (double) iteration);
fmt::printf("timeBuildLIZandCommList = %lf s\n",
fmt::print("timeBuildLIZandCommList = {} s\n",
timeBuildLIZandCommList);

long energyContourPoints = 1;
if (lsms.energyContour.grid == 2) {
energyContourPoints = lsms.energyContour.npts + 1;
}
fmt::printf("FOM Scale = %lf\n", (double) fomScale);
fmt::printf("Energy Contour Points = %ld\n", energyContourPoints);
fmt::printf("FOM / energyContourPoint = %lg/s\n",
fmt::print("FOM Scale = {}\n", (double) fomScale);
fmt::print("Energy Contour Points = {}\n", energyContourPoints);
fmt::print("FOM / energyContourPoint = {}/s\n",
fomScale * (double) iteration / timeScfLoop);
fmt::printf("FOM = %lg/s\n",
fmt::print("FOM = {}/s\n",
(double) energyContourPoints * (double) fomScale *
(double) iteration / timeScfLoop);
}
Expand Down

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