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Update geopt output, LATVEC #254

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Merged
phanish-suryanarayana merged 1 commit into from
Oct 3, 2025
Merged

Update geopt output, LATVEC #254

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8 changes: 7 additions & 1 deletion ChangeLog
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,12 @@
-Date
-Name
-changes
--------------
October 03, 2025
Name: Sayan Bhowmik
Changes: (src/relax.c)
1. Make LATVEC norm 1 in geopt file (consistent with .out file).

--------------
September 25, 2025
Name: Rajat kumar, Abhiraj Sharma
Expand All @@ -10,7 +16,7 @@ Changes: src/cyclix/cyclix_stress.c, src/cyclix/cyclix_stress.h, src/stress.c, t
2. Bug fix in stress units in .out file as well as Ha/Bohr to GPa conversion
3. Fixed reference results both standard as well as high accuracy in cyclix


--------------
September 04, 2025
Name: Sayan Bhowmik
Changes: (src/md.c)
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2 changes: 1 addition & 1 deletion src/initialization.c
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Expand Up @@ -3722,7 +3722,7 @@ void write_output_init(SPARC_OBJ *pSPARC) {
}

fprintf(output_fp,"***************************************************************************\n");
fprintf(output_fp,"* SPARC (version September 25, 2025) *\n");
fprintf(output_fp,"* SPARC (version October 03, 2025) *\n");
fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n");
fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n");
fprintf(output_fp,"* Start time: %s *\n",c_time_str);
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6 changes: 3 additions & 3 deletions src/relax.c
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Expand Up @@ -1346,9 +1346,9 @@ void PrintCellRelax(SPARC_OBJ *pSPARC) {
fprintf(output_fp,":CELL: %18.10E %18.10E %18.10E\n", pSPARC->range_x, pSPARC->range_y, pSPARC->range_z);
fprintf(output_fp,":VOLUME: %18.10E\n", pSPARC->range_x*pSPARC->range_y*pSPARC->range_z*pSPARC->Jacbdet);
fprintf(output_fp,":LATVEC:\n");
fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatVec[0],pSPARC->LatVec[1],pSPARC->LatVec[2]);
fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatVec[3],pSPARC->LatVec[4],pSPARC->LatVec[5]);
fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatVec[6],pSPARC->LatVec[7],pSPARC->LatVec[8]);
fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatUVec[0],pSPARC->LatUVec[1],pSPARC->LatUVec[2]);
fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatUVec[3],pSPARC->LatUVec[4],pSPARC->LatUVec[5]);
fprintf(output_fp,"%18.10E %18.10E %18.10E \n",pSPARC->LatUVec[6],pSPARC->LatUVec[7],pSPARC->LatUVec[8]);
fprintf(output_fp,":STRESS:\n");

PrintStress(pSPARC, pSPARC->stress, output_fp);
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