Skip to content

Commit

Permalink
adding io to band_cpsd...EJB
Browse files Browse the repository at this point in the history
  • Loading branch information
@ebylaska
ebylaska committed Dec 6, 2023
1 parent 549d8cc commit 946f235
Showing 1 changed file with 159 additions and 0 deletions.
159 changes: 159 additions & 0 deletions Nwpw/band/cpsd/band_cpsd.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -381,6 +381,119 @@ int band_cpsd(MPI_Comm comm_world0, std::string &rtdbstring)
if (myparallel.is_master()) seconds(&cpu3);
if (oprint) { std::cout << " >>> iteration ended at " << util_date() << " <<<\n"; }

// |***************************|
// ****************** report summary of results **********************
// |***************************|
if (oprint)
{
std::cout << std::endl << std::endl;
std::cout << " =================== summary of results ======================" << std::endl;
std::cout << "\n final ion positions (au):" << std::endl;
for (ii = 0; ii < myion.nion; ++ii)
std::cout << Ifmt(4) << ii + 1 << " " << myion.symbol(ii) << "\t( "
<< Ffmt(10,5) << myion.rion1[3*ii] << " "
<< Ffmt(10,5) << myion.rion1[3*ii+1] << " "
<< Ffmt(10,5) << myion.rion1[3*ii+2] << " ) - atomic mass = "
<< Ffmt(6,3) << myion.amu(ii) << std::endl;
std::cout << " G.C.\t( " << Ffmt(10,5) << myion.gc(0) << " "
<< Ffmt(10,5) << myion.gc(1) << " "
<< Ffmt(10,5) << myion.gc(2) << " )" << std::endl;
std::cout << " C.O.M.\t( " << Ffmt(10,5) << myion.com(0) << " "
<< Ffmt(10,5) << myion.com(1) << " "
<< Ffmt(10,5) << myion.com(2) << " )" << std::endl;

if (control.geometry_optimize())
{
std::cout << "\n final ion forces (au):" << std::endl;
for (ii = 0; ii < myion.nion; ++ii)
std::cout << Ifmt(4) << ii+1 << " " << myion.symbol(ii) << "\t( "
<< Ffmt(10,5) << myion.fion1[3*ii] << " "
<< Ffmt(10,5) << myion.fion1[3*ii+1] << " "
<< Ffmt(10,5) << myion.fion1[3*ii+2] << " )" << std::endl;

std::cout << " |F|/nion = " << Ffmt(12,6) << myion.rms_fion(myion.fion1) << std::endl
<< " max|Fatom|= " << Ffmt(12,6) << myion.max_fion(myion.fion1) << " ("
<< Ffmt(8,3) << myion.max_fion(myion.fion1) * (27.2116/0.529177)
<< " eV/Angstrom)" << std::endl << std::endl;
}

std::cout << std::endl;
std::cout << std::fixed << " number of electrons: spin up= "
<< Ffmt(11,5) << en[0] << " down= "
<< Ffmt(11,5) << en[ispin-1] << " (real space)";
std::cout << std::endl << std::endl;
std::cout << " total energy : " << Efmt(19,10) << E[0] << " ("
<< Efmt(15,5) << E[0]/myion.nion << " /ion)" << std::endl;

std::cout << " total orbital energy: "
<< Efmt(19,10) << E[1] << " ("
<< Efmt(15,5) << E[1]/(mygrid.ne[0]+mygrid.ne[1]) << " /electron)" << std::endl;
std::cout << " hartree energy : "
<< Efmt(19,10) << E[2] << " ("
<< Efmt(15,5) << E[2]/(mygrid.ne[0]+mygrid.ne[1]) << " /electron)" << std::endl;
std::cout << " exc-corr energy : "
<< Efmt(19,10) << E[3] << " ("
<< Efmt(15,5) << E[3]/(mygrid.ne[0]+mygrid.ne[1]) << " /electron)" << std::endl;
std::cout << " ion-ion energy : "
<< Efmt(19,10) << E[4] << " ("
<< Efmt(15,5) << E[4]/myion.nion << " /ion)" << std::endl;

std::cout << std::endl;
std::cout << " K.S. kinetic energy : "
<< Efmt(19,10) << E[5] << " ("
<< Efmt(15,5) << E[5]/(mygrid.ne[0]+mygrid.ne[1]) << " /electron)" << std::endl;
std::cout << " K.S. V_l energy : "
<< Efmt(19,10) << E[6] << " (" << Efmt(15,5) << E[6]/(mygrid.ne[0]+mygrid.ne[1]) << " /electron)" << std::endl;
std::cout << " K.S. V_nl_energy : "
<< Efmt(19,10) << E[7] << " ("
<< Efmt(15,5) << E[7]/(mygrid.ne[0]+mygrid.ne[1]) << " /electron)" << std::endl;
std::cout << " K.S. V_Hart energy : "
<< Efmt(19,10) << E[8] << " ("
<< Efmt(15,5) << E[8]/(mygrid.ne[0]+mygrid.ne[1]) << " /electron)" << std::endl;
std::cout << " K.S. V_xc energy : "
<< Efmt(19,10) << E[9] << " ("
<< Efmt(15,5) << E[9]/(mygrid.ne[0]+mygrid.ne[1]) << " /electron)" << std::endl;

viral = (E[9] + E[8] + E[7] + E[6]) / E[5];
std::cout << " Viral Coefficient : "
<< Efmt(19,10) << viral << std::endl;

if (myion.has_ion_constraints())
{
std::cout << std::endl;
if (myion.has_ion_bond_constraints())
std::cout << " spring bond : " << Efmt(19,10) << E[70] << " ("
<< Efmt(15,5) << E[70]/myion.nion << " /ion)" << std::endl;
if (myion.has_ion_bondings_constraints())
std::cout << " spring bondings : " << Efmt(19,10) << E[71] << " ("
<< Efmt(15,5) << E[71]/myion.nion << " /ion)" << std::endl;
}

std::cout << "\n orbital energies:\n";
nn = ne[0] - ne[1];
ev = 27.2116;
for (i=0; i<nn; ++i)
{
std::cout << Efmt(18,7) << eig[i] << " (" << Ffmt(8,3) << eig[i] * ev << "eV)" << std::endl;
}
for (i=0; i<ne[1]; ++i)
{
std::cout << Efmt(18,7) << eig[i+nn] << " ("
<< Ffmt(8,3) << eig[i + nn] * ev << "eV) "
<< Efmt(18,7) << eig[i+(ispin-1)*ne[0]] << " ("
<< Ffmt(8,3) << eig[i+(ispin-1)*ne[0]]*ev << "eV)" << std::endl;
}
std::cout << std::endl;

// write geometry and constraints analysis
if (control.geometry_optimize())
{
std::cout << myion.print_bond_angle_torsions();
std::cout << std::endl << myion.print_constraints(1);
}
}





Expand Down Expand Up @@ -413,6 +526,52 @@ int band_cpsd(MPI_Comm comm_world0, std::string &rtdbstring)
//mygrid.d3db::mygdevice.psi_dealloc();


// write results to the json
auto rtdbjson = json::parse(rtdbstring);
rtdbjson["pspw"]["energy"] = E[0];
rtdbjson["pspw"]["energies"] = E;

// set rtdbjson initialize_wavefunction option to false
if (rtdbjson["nwpw"]["initialize_wavefunction"].is_boolean())
rtdbjson["nwpw"]["initialize_wavefunction"] = false;

rtdbstring = rtdbjson.dump();
myion.writejsonstr(rtdbstring);





// |**************************|
// ***************** report consumed time **********************
// |**************************|
if (myparallel.is_master()) seconds(&cpu4);
if (oprint)
{
double t1 = cpu2 - cpu1;
double t2 = cpu3 - cpu2;
double t3 = cpu4 - cpu3;
double t4 = cpu4 - cpu1;
double av = t2 / ((double)control.loop(0) * icount);
// std::cout.setf(ios::scientific);
std::cout << std::scientific;
std::cout << std::endl;
std::cout << " -----------------" << std::endl;
std::cout << " cputime in seconds" << std::endl;
std::cout << " prologue : " << t1 << std::endl;
std::cout << " main loop : " << t2 << std::endl;
std::cout << " epilogue : " << t3 << std::endl;
std::cout << " total : " << t4 << std::endl;
std::cout << " cputime/step: " << av << std::endl;
std::cout << std::endl;

nwpw_timing_print_final(control.loop(0) * icount, std::cout);

std::cout << std::endl;
std::cout << " >>> job completed at " << util_date() << " <<<" << std::endl;
}




MPI_Barrier(comm_world0);
Expand Down

0 comments on commit 946f235

Please sign in to comment.