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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6795 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-08-25 15:30:01 +00:00
parent b19a38a92d
commit 9eb5aebed9
7 changed files with 10 additions and 652 deletions
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6
src/update.cpp
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@ -118,6 +118,7 @@ void Update::set_units(const char *style)
if (strcmp(style,"lj") == 0) {
force->boltz = 1.0;
force->hplanck = 0.18292026; // using LJ parameters for argon
force->mvv2e = 1.0;
force->ftm2v = 1.0;
force->mv2d = 1.0;
@ -135,6 +136,7 @@ void Update::set_units(const char *style)
} else if (strcmp(style,"real") == 0) {
force->boltz = 0.0019872067;
force->hplanck = 95.306976368;
force->mvv2e = 48.88821291 * 48.88821291;
force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
force->mv2d = 1.0 / 0.602214179;
@ -152,6 +154,7 @@ void Update::set_units(const char *style)
} else if (strcmp(style,"metal") == 0) {
force->boltz = 8.617343e-5;
force->hplanck = 4.135667403e-3;
force->mvv2e = 1.0364269e-4;
force->ftm2v = 1.0 / 1.0364269e-4;
force->mv2d = 1.0 / 0.602214179;
@ -169,6 +172,7 @@ void Update::set_units(const char *style)
} else if (strcmp(style,"si") == 0) {
force->boltz = 1.3806504e-23;
force->hplanck = 6.62606896e-34;
force->mvv2e = 1.0;
force->ftm2v = 1.0;
force->mv2d = 1.0;
@ -186,6 +190,7 @@ void Update::set_units(const char *style)
} else if (strcmp(style,"cgs") == 0) {
force->boltz = 1.3806504e-16;
force->hplanck = 6.62606896e-27;
force->mvv2e = 1.0;
force->ftm2v = 1.0;
force->mv2d = 1.0;
@ -203,6 +208,7 @@ void Update::set_units(const char *style)
} else if (strcmp(style,"electron") == 0) {
force->boltz = 3.16681534e-6;
force->hplanck = 0.1519829846;
force->mvv2e = 1.06657236;
force->ftm2v = 0.937582899;
force->mv2d = 1.0;