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

make force_clear() a public pure function in min.h and integrate.h

Browse Source 
these are required changes for adding NWChem couping support as a fix
This commit is contained in:
Axel Kohlmeyer
2022-05-04 12:30:17 -04:00
parent a26fa50736
commit 87b99306ba
7 changed files with 12 additions and 16 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/respa.cpp
View File

@ -413,7 +413,7 @@ void Respa::setup(int flag)
ev_set(update->ntimestep);
for (int ilevel = 0; ilevel < nlevels; ilevel++) {
force_clear(newton[ilevel]);
force_clear();
modify->setup_pre_force_respa(vflag, ilevel);
if (nhybrid_styles > 0) {
@ -481,7 +481,7 @@ void Respa::setup_minimal(int flag)
ev_set(update->ntimestep);
for (int ilevel = 0; ilevel < nlevels; ilevel++) {
force_clear(newton[ilevel]);
force_clear();
modify->setup_pre_force_respa(vflag, ilevel);
if (nhybrid_styles > 0) {
@ -644,7 +644,7 @@ void Respa::recurse(int ilevel)
// so that any order dependencies are the same
// when potentials are invoked at same level
force_clear(newton[ilevel]);
force_clear();
if (modify->n_pre_force_respa) {
timer->stamp();
modify->pre_force_respa(vflag, ilevel, iloop);
@ -717,7 +717,7 @@ void Respa::recurse(int ilevel)
clear other arrays as needed
------------------------------------------------------------------------- */
void Respa::force_clear(int /*newtonflag*/)
void Respa::force_clear()
{
if (external_force_clear) return;