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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8164 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-05-23 16:24:30 +00:00
parent 44904c5bf3
commit aa8aeb0294
15 changed files with 109 additions and 23 deletions
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6
src/update.cpp
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@ -132,6 +132,7 @@ void Update::set_units(const char *style)
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.0;
force->femtosecond = 1.0;
force->qelectron = 1.0;
dt = 0.005;
@ -152,6 +153,7 @@ void Update::set_units(const char *style)
force->hhmrr2e = 0.0957018663603261;
force->mvh2r = 1.5339009481951;
force->angstrom = 1.0;
force->femtosecond = 1.0;
force->qelectron = 1.0;
dt = 1.0;
@ -172,6 +174,7 @@ void Update::set_units(const char *style)
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.0;
force->femtosecond = 1.0e-3;
force->qelectron = 1.0;
dt = 0.001;
@ -192,6 +195,7 @@ void Update::set_units(const char *style)
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.0e-10;
force->femtosecond = 1.0e-15;
force->qelectron = 1.6021765e-19;
dt = 1.0e-8;
@ -212,6 +216,7 @@ void Update::set_units(const char *style)
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.0e-8;
force->femtosecond = 1.0e-15;
force->qelectron = 4.8032044e-10;
dt = 1.0e-8;
@ -232,6 +237,7 @@ void Update::set_units(const char *style)
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.88972612;
force->femtosecond = 0.0241888428;
force->qelectron = 1.0;
dt = 0.001;