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update documentation keyword part

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This commit is contained in:
Yifan Li
2023-03-15 17:06:28 -04:00
parent aa84548002
commit 4e0af69b67
1 changed files with 21 additions and 7 deletions
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doc/src/fix_pimd.rst
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@ -30,15 +30,28 @@ Syntax
* keywords for style *pimd/langevin*
.. parsed-literal::
*keywords* = *method* or *integrator* or *ensemble* or *fmass* or *fmmode* or *scale* or *lj* or *temp* or *thermostat* or *tau* or *press* or *barostat* or *taup* or *iso* or *aniso*
*keywords* = *method* or *integrator* or *ensemble* or *fmmode* or *scale* or *temp* or *thermostat* or *tau* or or *iso* or *aniso* or *barostat* or *taup* or *fixcom* or *lj*
*method* value = *nmpimd*
*fmass* value = scaling factor on mass
*sp* value = scaling factor on Planck constant
*temp* value = target temperature (temperarate units)
*thermostat* values = PILE_L *seed*
*seed* = random number seed
*integrator* value = *obabo* or *baoab*
*fmmode* value = *physical* or *normal*
*temp* value = Temperature (temperarate unit)
Temperature = target temperarate of the thermostat
*thermostat* values = style seed
style value = *PILE_L*
seed = random number generator seed
*tau* value = thermostat damping parameter (time unit)
*press* value = target pressure (pressure units)
*scale* value = scaling factor of the damping times of non-centroid modes of PILE_L thermostat
*iso* or *aniso* values = Pressure (pressure unit)
Pressure = scalar external pressure of the barostat
*barostat* value = *BZP* or *MTTK*
*taup* value = barostat damping parameter (time unit)
*fixcom* value = *yes* or *no*
*lj* values = epsilon sigma mass planck mvv2e
epsilon = energy scale for reduced units (energy units)
sigma = length scale for reduced units (length units)
mass = mass scale for reduced units (mass units)
planck = Planck's constant for other unit style
mvv2e = mass * velocity^2 to energy conversion factor for other unit style
Examples
""""""""
@ -46,6 +59,7 @@ Examples
.. code-block:: LAMMPS
fix 1 all pimd/nvt method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4
fix 1 all pimd/langevin ensemble npt integrator obabo temp 113.15 thermostat PILE_L 1234 tau 1.0 press 1.0 barostat BZP taup 1.0 iso
Description
"""""""""""