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Geometry Optimization
--- GOCenter
--- GOConstrains
--- GOFireIntegrator
--- GOFireMass
--- GOLineTol
--- GOMaxIter
--- GOMethod
--- GOMinimumMove
--- GOObjective
--- GOStep
--- GOTolerance
--- PDBGOConstrains
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--- XYZGOConstrains
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GOFireIntegrator
GOFireIntegrator
Section Calculation Modes::Geometry Optimization
Type integer
Default verlet
The Fire algorithm (GOMethod = fire ) uses a molecular dynamics
integrator to compute new geometries and velocities.
Currently, two integrator schemes can be selected
Options :
verlet :
The Velocity Verlet algorithm.
euler :
The Euler method.
Source information
main/geom_opt.F90 : 443
call parse_variable ( sys % namespace , 'GOFireIntegrator' , OPTION__GOFIREINTEGRATOR__VERLET , g_opt % fire_integrator )