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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5940 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-04-14 17:40:40 +00:00
parent f7ce52785b
commit 759ee1f3e8
26 changed files with 490 additions and 259 deletions
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86
src/USER-EFF/atom_vec_electron.cpp
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@ -228,6 +228,20 @@ int AtomVecElectron::pack_comm_vel(int n, int *list, double *buf,
/* ---------------------------------------------------------------------- */
int AtomVecElectron::pack_comm_hybrid(int n, int *list, double *buf)
{
int i,j,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = eradius[i];
}
return m;
}
/* ---------------------------------------------------------------------- */
void AtomVecElectron::unpack_comm(int n, int first, double *buf)
{
int i,m,last;
@ -263,18 +277,15 @@ void AtomVecElectron::unpack_comm_vel(int n, int first, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecElectron::pack_comm_one(int i, double *buf)
int AtomVecElectron::unpack_comm_hybrid(int n, int first, double *buf)
{
buf[0] = eradius[i];
return 1;
}
int i,m,last;
/* ---------------------------------------------------------------------- */
int AtomVecElectron::unpack_comm_one(int i, double *buf)
{
eradius[i] = buf[0];
return 1;
m = 0;
last = first + n;
for (i = first; i < last; i++)
eradius[i] = buf[m++];
return m;
}
/* ---------------------------------------------------------------------- */
@ -296,10 +307,15 @@ int AtomVecElectron::pack_reverse(int n, int first, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecElectron::pack_reverse_one(int i, double *buf)
int AtomVecElectron::pack_reverse_hybrid(int n, int first, double *buf)
{
buf[0] = erforce[i];
return 1;
int i,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++)
buf[m++] = erforce[i];
return m;
}
/* ---------------------------------------------------------------------- */
@ -320,10 +336,16 @@ void AtomVecElectron::unpack_reverse(int n, int *list, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecElectron::unpack_reverse_one(int i, double *buf)
int AtomVecElectron::unpack_reverse_hybrid(int n, int *list, double *buf)
{
erforce[i] += buf[0];
return 1;
int i,j,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
erforce[j] += buf[m++];
}
return m;
}
/* ---------------------------------------------------------------------- */
@ -457,12 +479,18 @@ int AtomVecElectron::pack_border_vel(int n, int *list, double *buf,
/* ---------------------------------------------------------------------- */
int AtomVecElectron::pack_border_one(int i, double *buf)
int AtomVecElectron::pack_border_hybrid(int n, int *list, double *buf)
{
buf[0] = q[i];
buf[1] = spin[i];
buf[2] = eradius[i];
return 3;
int i,j,m;
m = 0;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = q[j];
buf[m++] = spin[j];
buf[m++] = eradius[j];
}
return m;
}
/* ---------------------------------------------------------------------- */
@ -514,12 +542,18 @@ void AtomVecElectron::unpack_border_vel(int n, int first, double *buf)
/* ---------------------------------------------------------------------- */
int AtomVecElectron::unpack_border_one(int i, double *buf)
int AtomVecElectron::unpack_border_hybrid(int n, int first, double *buf)
{
q[i] = buf[0];
spin[i] = static_cast<int> (buf[1]);
eradius[i] = buf[2];
return 3;
int i,m,last;
m = 0;
last = first + n;
for (i = first; i < last; i++) {
q[i] = buf[m++];
spin[i] = static_cast<int> (buf[m++]);
eradius[i] = buf[m++];
}
return m;
}
/* ----------------------------------------------------------------------