`ccs_ppmd`

Module Contents

Classes

`FIRE`
`CCS`

Functions

`steepest_descent`(A, constants)
`newtonic`(A, constants)
`optimize`(A, atoms, CCS[, Type, Fmax])

Attributes

`PairLoop`
`ParticleLoop`
`State`
`PositionDat`
`ParticleDat`
`ScalarArray`
`Kernel`
`GlobalArray`
`Constant`
`IntegratorRange`

ccs_ppmd.PairLoop

ccs_ppmd.ParticleLoop

ccs_ppmd.State

ccs_ppmd.PositionDat

ccs_ppmd.ParticleDat

ccs_ppmd.ScalarArray

ccs_ppmd.Kernel

ccs_ppmd.GlobalArray

ccs_ppmd.Constant

ccs_ppmd.IntegratorRange

ccs_ppmd.steepest_descent(A, constants)

ccs_ppmd.newtonic(A, constants)

class ccs_ppmd.FIRE(A, CCS=None, dt_start=0.1, a_start=0.1, dt_max=1.0)

FIRE_LOOP_1(A)

FIRE_LOOP_2(A)

FIRE_LOOP_3(A)

FIRE_LOOP_4(A)

FIRE_LOOP_5(A)

opt(A, steps=10000, fmax=0.05)

class ccs_ppmd.CCS(A, atoms, q=None, CCS_params='CCS_params.json')

eval(A, pos=None)

ccs_ppmd.optimize(A, atoms, CCS, Type='LBGS', Fmax=0.05)