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Adding force->angstrom and force->qelectron to force.h and update.cpp for all unit systems. Not using these quantities all at, yet. 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
pscrozi 2012-02-24 18:32:22 +00:00
parent 18e3637f3c
commit 60f3287584
2 changed files with 14 additions and 0 deletions
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2
src/force.h
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@ -36,6 +36,8 @@ class Force : protected Pointers {
double hhmrr2e; // conversion of (hbar)^2/(mr^2) to energy
double mvh2r; // conversion of mv/hbar to distance
// hbar = h/(2*pi)
double angstrom; // 1 angstrom in native units
double qelectron; // 1 electron charge abs() in native units
int newton,newton_pair,newton_bond; // Newton's 3rd law settings

12
src/update.cpp
View File

@ -132,6 +132,8 @@ void Update::set_units(const char *style)
force->e_mass = 0.0; // not yet set
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.0;
force->qelectron = 1.0;
dt = 0.005;
neighbor->skin = 0.3;
@ -150,6 +152,8 @@ void Update::set_units(const char *style)
force->e_mass = 1.0/1836.1527556560675;
force->hhmrr2e = 0.0957018663603261;
force->mvh2r = 1.5339009481951;
force->angstrom = 1.0;
force->qelectron = 1.0;
dt = 1.0;
neighbor->skin = 2.0;
@ -168,6 +172,8 @@ void Update::set_units(const char *style)
force->e_mass = 0.0; // not yet set
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.0;
force->qelectron = 1.0;
dt = 0.001;
neighbor->skin = 2.0;
@ -186,6 +192,8 @@ void Update::set_units(const char *style)
force->e_mass = 0.0; // not yet set
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1e-10;
force->qelectron = 1.6021765e-19;
dt = 1.0e-8;
neighbor->skin = 0.001;
@ -204,6 +212,8 @@ void Update::set_units(const char *style)
force->e_mass = 0.0; // not yet set
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1e-8;
force->qelectron = 4.8032044e-10;
dt = 1.0e-8;
neighbor->skin = 0.1;
@ -222,6 +232,8 @@ void Update::set_units(const char *style)
force->e_mass = 0.0; // not yet set
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.88972612;
force->qelectron = 1.0;
dt = 0.001;
neighbor->skin = 2.0;