Skip to content

Fix: autoset bx/by/bz when set nx/ny/nz manually #2791

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
hongriTianqi merged 3 commits into from
Aug 8, 2023
Merged

Fix: autoset bx/by/bz when set nx/ny/nz manually #2791

Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
56a9a13
Fix: bx = 0 if nx is set mannualy in INPUT
Aug 3, 2023
8abb4e5
add a line of comment
Aug 3, 2023
150aa3b
add autoset bx/by/bz when set nx/ny/nz manually
Aug 3, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
30 changes: 30 additions & 0 deletions source/module_basis/module_pw/pw_basis_big.h
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -283,6 +283,36 @@ class PW_Basis_Big: public PW_Basis
this->nx = nx_in;
this->ny = ny_in;
this->nz = nz_in;
// autoset bx/by/bz if not set in INPUT
if (!this->bz)
{
this->autoset_big_cell_size(this->bz, nz, this->poolnproc);
}
if (!this->bx)
{
// if cz == cx, autoset bx==bz for keeping same symmetry
if (nx == nz)
{
this->bx = this->bz;
}
else
{
this->autoset_big_cell_size(this->bx, nx);
}
}
if (!this->by)
{
// if cz == cy, autoset by==bz for keeping same symmetry
if (ny == nz)
{
this->by = this->bz;
}
else
{
this->autoset_big_cell_size(this->by, ny);
}
}
this->bxyz = this->bx * this->by * this->bz;
if(this->nx%this->bx != 0) this->nx += (this->bx - this->nx % this->bx);
if(this->ny%this->by != 0) this->ny += (this->by - this->ny % this->by);
if(this->nz%this->bz != 0) this->nz += (this->bz - this->nz % this->bz);
Expand Down