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@2621 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-03-04 17:50:30 +00:00
parent 6799a16b3b
commit 12f25b8829
1 changed files with 34 additions and 29 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

63
src/fix_box_relax.cpp
View File

@ -249,50 +249,59 @@ double FixBoxRelax::min_energy(double *fextra)
// returned eng = PV must be in units of energy
// returned force = Ptarget - Pcurrent must be in units of
fextra[0] = fextra[1] = fextra[2] = 0.0;
if (press_couple == XYZ) {
scale = domain->xprd/xprdinit;
if (dimension == 3) {
eng = pv2e * p_target[0] * (scale*scale*scale-1.0)*volinit;
fextra[0] = pv2e * (p_current[0] - p_target[0])*3.0*volinit*scale*scale;
fextra[0] = pv2e * (p_current[0] - p_target[0])*3.0*scale*scale*volinit;
} else {
eng = pv2e * p_target[0] * (scale*scale-1.0)*volinit;
fextra[0] = pv2e * (p_current[0] - p_target[0])*2.0*volinit*scale;
fextra[0] = pv2e * (p_current[0] - p_target[0])*2.0*scale*volinit;
}
} else if (press_couple == XY) {
scale = domain->xprd/xprdinit;
eng = pv2e * p_target[0] * (scale*scale-1.0)*volinit;
fextra[0] = pv2e * (p_current[0] - p_target[0])*scale*volinit;
scalex = domain->xprd/xprdinit;
scaley = domain->yprd/yprdinit;
scalez = domain->zprd/zprdinit;
eng = pv2e * (p_target[0] + p_flag[2]*p_target[2])/3.0 *
(scalex*scaley*scalez-1.0)*volinit;
scalex = scaley = domain->xprd/xprdinit;
eng = pv2e * p_target[0] * (scalex*scaley-1.0)*volinit;
fextra[0] = pv2e * (p_current[0] - p_target[0])*2.0*scale*volinit;
if (p_flag[2]) {
scale = domain->zprd/zprdinit;
eng = pv2e * p_target[2] * (scale*scale-1.0)*volinit;
fextra[1] = pv2e * (p_current[1] - p_target[1])*scale*volinit;
scalez = domain->zprd/zprdinit;
eng += pv2e * p_target[2] * (scalez-1.0)*volinit;
fextra[1] = pv2e * (p_current[2] - p_target[2])*scalex*scaley*volinit;
}
} else if (press_couple == YZ) {
scale = domain->yprd/yprdinit;
eng = pv2e * p_target[1] * (scale*scale-1.0)*volinit;
fextra[1] = pv2e * (p_current[1] - p_target[1])*scale*volinit;
fextra[0] = 0.0;
} else if (press_couple == XZ) {
scale = domain->xprd/xprdinit;
eng = pv2e * p_target[0] * (scale*scale-1.0)*volinit;
fextra[0] = pv2e * (p_current[0] - p_target[0])*scale*volinit;
fextra[1] = 0.0;
} else if (press_couple == ANISO) {
scalex = domain->xprd/xprdinit;
scaley = domain->yprd/yprdinit;
scalez = domain->zprd/zprdinit;
eng = pv2e * p_target[0] * (scalex*scaley*scalez-1.0)*volinit;
int i = 0;
if (p_flag[0])
fextra[i++] = pv2e * (p_current[0] - p_target[0])*scaley*scalez*volinit;
if (p_flag[1])
fextra[i++] = pv2e * (p_current[1] - p_target[1])*scalex*scalez*volinit;
if (p_flag[2])
fextra[i++] = pv2e * (p_current[2] - p_target[2])*scalex*scaley*volinit;
if (dimension == 3) {
eng = pv2e * (p_flag[0]*p_target[0] + p_flag[1]*p_target[1] +
p_flag[2]*p_target[2])/3.0 *
(scalex*scaley*scalez-1.0)*volinit;
if (p_flag[0])
fextra[0] = pv2e * (p_current[0] - p_target[0])*scaley*scalez*volinit;
if (p_flag[1])
fextra[1] = pv2e * (p_current[1] - p_target[1])*scalex*scalez*volinit;
if (p_flag[2])
fextra[2] = pv2e * (p_current[2] - p_target[2])*scalex*scaley*volinit;
} else {
eng = pv2e * (p_flag[0]*p_target[0] + p_flag[1]*p_target[1])/2.0 *
(scalex*scaley-1.0)*volinit;
if (p_flag[0])
fextra[0] = pv2e * (p_current[0] - p_target[0])*scaley*volinit;
if (p_flag[1])
fextra[1] = pv2e * (p_current[1] - p_target[1])*scalex*volinit;
}
}
return eng;
@ -348,11 +357,7 @@ void FixBoxRelax::min_step(double alpha, double *fextra)
int FixBoxRelax::min_dof()
{
if (press_couple == XYZ) return 1;
else if (press_couple == XY) return (1 + p_flag[2]);
else if (press_couple == YZ) return (1 + p_flag[0]);
else if (press_couple == XZ) return (1 + p_flag[1]);
else if (press_couple == ANISO) return (p_flag[0] + p_flag[1] + p_flag[2]);
return 0;
return 3;
}
/* ----------------------------------------------------------------------