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Commit2 JT 040119

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- improved verbose output
- work on examples
This commit is contained in:
julient31
2019-04-01 17:52:59 -06:00
parent 677974573a
commit 0b8332cedf
11 changed files with 1415 additions and 22 deletions
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18
src/SPIN/neb_spin.cpp
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@ -283,7 +283,7 @@ void NEB_spin::run()
fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN "
"GradV0dottan ... GradVNdottan\n");
"GradV0dottan DN0 ... GradVNdottan DNN\n");
} else {
fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
@ -296,7 +296,7 @@ void NEB_spin::run()
fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN "
"GradV0dottan ... GradVNdottan\n");
"GradV0dottan DN0 ... GradVNdottan DNN\n");
} else {
fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... "
@ -368,7 +368,7 @@ void NEB_spin::run()
fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN "
"GradV0dottan ... GradVNdottan\n");
"GradV0dottan DN0... GradVNdottan DNN\n");
} else {
fprintf(uscreen,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc "
@ -381,7 +381,7 @@ void NEB_spin::run()
fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc EBF EBR RDT "
"RD1 PE1 RD2 PE2 ... RDN PEN "
"GradV0dottan ... GradVNdottan\n");
"GradV0dottan DN0 ... GradVNdottan DNN\n");
} else {
fprintf(ulogfile,"Step MaxReplicaTorque MaxAtomTorque "
"GradV0 GradV1 GradVc "
@ -873,8 +873,9 @@ void NEB_spin::print_status()
for (int i = 0; i < nreplica; i++)
fprintf(uscreen,"%12.8g %12.8g ",rdist[i],all[i][0]);
if (verbose) {
for (int i = 0; i < nreplica; i++)
fprintf(uscreen,"%12.8g ",all[i][5]);
for (int i = 0; i < nreplica-1; i++)
fprintf(uscreen,"%12.8g %12.8g ",all[i][2],all[i][5]);
fprintf(uscreen,"%12.8g %12.8g ",NAN,all[nreplica-1][5]);
}
fprintf(uscreen,"\n");
}
@ -888,8 +889,9 @@ void NEB_spin::print_status()
for (int i = 0; i < nreplica; i++)
fprintf(ulogfile,"%12.8g %12.8g ",rdist[i],all[i][0]);
if (verbose) {
for (int i = 0; i < nreplica; i++)
fprintf(ulogfile,"%12.8g ",all[i][5]);
for (int i = 0; i < nreplica-1; i++)
fprintf(ulogfile,"%12.8g %12.8g ",all[i][2],all[i][5]);
fprintf(ulogfile,"%12.8g %12.8g ",NAN,all[nreplica-1][5]);
}
fprintf(ulogfile,"\n");
fflush(ulogfile);