Navigation :
Manual
Input Variables
-
Atomic Orbitals
-
Calculation Modes
--
Geometry Optimization
--- GOCenter
--- GOConstrains
--- GOFireIntegrator
--- GOFireMass
--- GOLineTol
--- GOMaxIter
--- GOMethod
--- GOMinimumMove
--- GOObjective
--- GOStep
--- GOTolerance
--- GOType
--- PDBGOConstrains
--- XSFGOConstrains
--- XYZGOConstrains
--
Invert KS
--
Optimal Control
--
Test
--
Unoccupied States
-- CalculationMode
-
ClassicalParticles
-
DFTBPlusInterface
-
Execution
-
Hamiltonian
-
Linear Response
-
Math
-
Maxwell
-
Mesh
-
Output
-
SCF
-
States
-
System
-
Time-Dependent
-
Utilities
-
Alphabetic Index
Tutorials
Developers
Releases
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 : 566
call parse_variable ( sys % namespace , 'GOFireIntegrator' , OPTION__GOFIREINTEGRATOR__VERLET , g_opt % fire_integrator )