tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

added an image flag update a la domain->image_flip() to FixNHUef::pre_exchange()

Browse Source
This commit is contained in:
David Nicholson
2018-07-10 19:38:18 -04:00
parent c3bf7d0971
commit eaf3d1ea9e
3 changed files with 20 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

20
src/USER-UEF/fix_nh_uef.cpp
View File

@ -536,10 +536,26 @@ void FixNHUef::pre_exchange()
rotate_x(rot);
rotate_f(rot);
// put all atoms in the new box
double **x = atom->x;
// this is a generalization of what is done in domain->image_flip(...)
int ri[3][3];
uefbox->get_inverse_cob(ri);
imageint *image = atom->image;
int nlocal = atom->nlocal;
for (int i=0; i<nlocal; i++) {
int iold[3],inew[3];
iold[0] = (image[i] & IMGMASK) - IMGMAX;
iold[1] = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
iold[2] = (image[i] >> IMG2BITS) - IMGMAX;
inew[0] = ri[0][0]*iold[0] + ri[0][1]*iold[1] + ri[0][2]*iold[2];
inew[1] = ri[1][0]*iold[0] + ri[1][1]*iold[1] + ri[1][2]*iold[2];
inew[2] = ri[2][0]*iold[0] + ri[2][1]*iold[1] + ri[2][2]*iold[2];
image[i] = ((imageint) (inew[0] + IMGMAX) & IMGMASK) |
(((imageint) (inew[1] + IMGMAX) & IMGMASK) << IMGBITS) |
(((imageint) (inew[2] + IMGMAX) & IMGMASK) << IMG2BITS);
}
// put all atoms in the new box
double **x = atom->x;
for (int i=0; i<nlocal; i++) domain->remap(x[i],image[i]);
// move atoms to the right processors

2
src/USER-UEF/uef_utils.cpp
View File

@ -121,7 +121,7 @@ void UEFBox::get_rot(double x[3][3])
}
// get inverse change of basis matrix
void UEFBox::get_inverse_cob(double x[3][3])
void UEFBox::get_inverse_cob(int x[3][3])
{
for (int k=0;k<3;k++)
for (int j=0;j<3;j++)

2
src/USER-UEF/uef_utils.h
View File

@ -27,7 +27,7 @@ class UEFBox
bool reduce();
void get_box(double[3][3], double);
void get_rot(double[3][3]);
void get_inverse_cob(double[3][3]);
void get_inverse_cob(int[3][3]);
private:
double l0[3][3]; // initial basis
double w1[3],w2[3],winv[3][3];//omega1 and omega2 (spectra of automorphisms)