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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10284 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-07-23 15:02:51 +00:00
parent 481bcc774b
commit 366484eb34
1 changed files with 11 additions and 4 deletions
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15
src/KSPACE/msm.cpp
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@ -378,7 +378,8 @@ void MSM::setup()
double ay = a;
double az = a;
// transform the interaction sphere in box coords to an ellipsoid in lamda (0-1) coords to
// transform the interaction sphere in box coords to an
// ellipsoid in lamda (0-1) coords to
// get the direct sum interaction limits for a triclinic system
if (triclinic) {
@ -426,7 +427,8 @@ void MSM::setup()
else
boxlo = domain->boxlo_lamda;
// ghost grid points depend on direct sum interaction limits, so need to recompute local grid
// ghost grid points depend on direct sum interaction limits,
// so need to recompute local grid
set_grid_local();
@ -493,8 +495,9 @@ void MSM::compute(int eflag, int vflag)
particle_map();
make_rho();
// all procs reverse communicate charge density values from their ghost grid points
// to fully sum contribution in their 3d grid
// all procs reverse communicate charge density values from
// their ghost grid points
// to fully sum contribution in their 3d grid
current_level = 0;
cg_all->reverse_comm(this,REVERSE_RHO);
@ -2460,6 +2463,7 @@ void MSM::grid_swap_forward(int n, double*** &gridn)
grids this may be cheaper than using nearest-neighbor communication
(commgrid), right now only works for periodic boundary conditions
------------------------------------------------------------------------- */
void MSM::grid_swap_reverse(int n, double*** &gridn)
{
double ***gridn_tmp;
@ -3158,6 +3162,7 @@ void MSM::get_g_direct()
/* ----------------------------------------------------------------------
Compute direct interaction (virial) weights for intermediate grid levels
------------------------------------------------------------------------- */
void MSM::get_virial_direct()
{
if (v0_direct) memory->destroy(v0_direct);
@ -3246,6 +3251,7 @@ void MSM::get_virial_direct()
Compute direct interaction (energy) weights for top grid level
(nonperiodic systems only)
------------------------------------------------------------------------- */
void MSM::get_g_direct_top(int n)
{
int nx_top = betax[n] - alpha[n];
@ -3307,6 +3313,7 @@ void MSM::get_g_direct_top(int n)
Compute direct interaction (virial) weights for top grid level
(nonperiodic systems only)
------------------------------------------------------------------------- */
void MSM::get_virial_direct_top(int n)
{
int nx_top = betax[n] - alpha[n];