jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10136 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-06-27 23:53:09 +00:00
parent b292458b40
commit 83f360b90b
3 changed files with 692 additions and 700 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1374
src/DIPOLE/pair_lj_long_dipole_long.cpp
View File

File diff suppressed because it is too large Load Diff

14
src/KSPACE/pppm.cpp
View File

@ -297,7 +297,6 @@ void PPPM::init()
error->warning(FLERR,"Reducing PPPM order b/c stencil extends "
"beyond nearest neighbor processor");
if (stagger_flag && !differentiation_flag) compute_gf_denom();
set_grid_global();
set_grid_local();
if (overlap_allowed) break;
@ -781,7 +780,7 @@ void PPPM::allocate()
// summation coeffs
if (!stagger_flag) memory->create(gf_b,order,"pppm:gf_b");
memory->create(gf_b,order,"pppm:gf_b");
memory->create2d_offset(rho1d,3,-order/2,order/2,"pppm:rho1d");
memory->create2d_offset(drho1d,3,-order/2,order/2,"pppm:drho1d");
memory->create2d_offset(rho_coeff,order,(1-order)/2,order/2,"pppm:rho_coeff");
@ -867,7 +866,6 @@ void PPPM::deallocate()
}
memory->destroy(gf_b);
if (stagger_flag) gf_b = NULL;
memory->destroy2d_offset(rho1d,-order/2);
memory->destroy2d_offset(drho1d,-order/2);
memory->destroy2d_offset(rho_coeff,(1-order)/2);
@ -984,7 +982,7 @@ void PPPM::set_grid_global()
if (!gridflag) {
if (differentiation_flag == 1 || stagger_flag) {
if (differentiation_flag == 1) {
h = h_x = h_y = h_z = 4.0/g_ewald;
int count = 0;
@ -1133,7 +1131,7 @@ double PPPM::compute_df_kspace()
double zprd_slab = zprd*slab_volfactor;
bigint natoms = atom->natoms;
double df_kspace = 0.0;
if (differentiation_flag == 1 || stagger_flag) {
if (differentiation_flag == 1) {
double qopt = compute_qopt();
df_kspace = sqrt(qopt/natoms)*q2/(xprd*yprd*zprd_slab);
} else {
@ -1422,12 +1420,6 @@ void PPPM::set_grid_local()
nzlo_out = nlo + nlower;
nzhi_out = nhi + nupper;
if (stagger_flag) {
nxhi_out++;
nyhi_out++;
nzhi_out++;
}
// for slab PPPM, change the grid boundary for processors at +z end
// to include the empty volume between periodically repeating slabs
// for slab PPPM, want charge data communicated from -z proc to +z proc,

4
src/KSPACE/pppm.h
View File

@ -120,8 +120,8 @@ class PPPM : public KSpace {
int factorable(int);
double compute_df_kspace();
double estimate_ik_error(double, double, bigint);
virtual double compute_qopt();
virtual void compute_gf_denom();
double compute_qopt();
void compute_gf_denom();
virtual void compute_gf_ik();
virtual void compute_gf_ad();
void compute_sf_precoeff();