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Merged
merged 2 commits into from
Jan 3, 2025
Merged

delete test print #5795

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fe42698
delete test print
A-006 Jan 2, 2025
09e5110
change the boundry condition
A-006 Jan 2, 2025
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38 changes: 9 additions & 29 deletions source/module_cell/update_cell.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -384,41 +384,21 @@ void periodic_boundary_adjustment(Atom* atoms,
// first adjust direct coordinates,
// then update them into cartesian coordinates,
//----------------------------------------------
for (int i=0;i<ntype;i++) {
Atom* atom = &atoms[i];
for (int j=0;j<atom->na;j++) {
printf("the taud is %f %f %f\n",atom->taud[j].x,atom->taud[j].y,atom->taud[j].z);
}
}
for (int it = 0; it < ntype; it++) {
Atom* atom = &atoms[it];
for (int ia = 0; ia < atom->na; ia++) {
// mohan update 2011-03-21
if (atom->taud[ia].x < 0)
for (int ik = 0; ik < 3; ik++)
{
atom->taud[ia].x += 1.0;
}
if (atom->taud[ia].y < 0)
{
atom->taud[ia].y += 1.0;
}
if (atom->taud[ia].z < 0)
{
atom->taud[ia].z += 1.0;
}
if (atom->taud[ia].x >= 1.0)
{
atom->taud[ia].x -= 1.0;
}
if (atom->taud[ia].y >= 1.0)
{
atom->taud[ia].y -= 1.0;
}
if (atom->taud[ia].z >= 1.0)
{
atom->taud[ia].z -= 1.0;
if (atom->taud[ia][ik] < 0)
{
atom->taud[ia][ik] += 1.0;
}
if (atom->taud[ia][ik] >= 1.0)
{
atom->taud[ia][ik] -= 1.0;
}
}

if (atom->taud[ia].x < 0
|| atom->taud[ia].y < 0
|| atom->taud[ia].z < 0
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