Elements

N -- integer

Number of atoms in the constraint

atom -- integer, allocatable, dimension(:)

Indices of the atoms in the constraint

data -- real(dp), allocatable, dimension(:)

Data to be passed to the constraint function

func -- integer

Pointer to the constraint function

lambdaR -- real(dp)

Lagrange multipler for position constraint forces

dlambdaR -- real(dp)

Last computed correction to lambdaR

lambdaV -- real(dp)

Lagrange multipler for velocity constraint forces

dlambdaV -- real(dp)

Last computed correction to lambdaV

C -- real(dp)

Value of the constraint

dC_dr -- real(dp), allocatable, dimension(:)

Gradient of the constraint at the start of the timestep

dC_dt -- real(dp)

Time derivative of the constraint

old_dC_dr -- real(dp), allocatable, dimension(:)

Value of dC_dr at the beginning of the algorithm

tol -- real(dp)

Convergence tolerance of the constraint

initialised -- logical

initialise interface