ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Kept working on the multipole real-space term of hippo

Browse Source
This commit is contained in:
Trung Nguyen
2021-09-25 13:17:06 -05:00
parent 78ef0d631f
commit f8bc091cb8
4 changed files with 31 additions and 26 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
lib/gpu/lal_base_amoeba.cpp
View File

@ -793,8 +793,8 @@ void BaseAmoebaT::cast_extra_data(int* amtype, int* amgroup, double** rpole,
pextra[idx+3] = (numtyp)amgroup[i];
}
n += nstride*_nall;
if (uind) {
n += nstride*_nall;
for (int i = 0; i < _nall; i++) {
int idx = n+i*nstride;
pextra[idx] = uind[i][0];
@ -802,9 +802,9 @@ void BaseAmoebaT::cast_extra_data(int* amtype, int* amgroup, double** rpole,
pextra[idx+2] = uind[i][2];
}
}
n += nstride*_nall;
if (uinp) {
n += nstride*_nall;
for (int i = 0; i < _nall; i++) {
int idx = n+i*nstride;
pextra[idx] = uinp[i][0];
@ -813,8 +813,9 @@ void BaseAmoebaT::cast_extra_data(int* amtype, int* amgroup, double** rpole,
}
}
n += nstride*_nall;
if (pval) {
n += nstride*_nall;
for (int i = 0; i < _nall; i++) {
int idx = n+i*nstride;
pextra[idx] = pval[i];