Documentation for module md_conserved_quantities

computes the conserved quantities for a given md ensemble and also kinetic energies, thermo/barostat stuff

source: md_conserved_quantities.F
Loading...

public Subroutines/Functions:

FUNCTION
INTEGER
calc_nfree_qm (md_env, md_ener)
Calculates the number of QM degress of freedom
calculates conserved quantity.

FUNCTIONcalc_nfree_qm(md_env, md_ener)

Calculates the number of QM degress of freedom

Return Value ::
INTEGER
Arguments:
POINTER
:: md_env ...
POINTER
:: md_ener ...

SUBROUTINEcompute_conserved_quantity(md_env, md_ener, tkind, tshell, natom)

calculates conserved quantity.

Arguments:
POINTER
:: md_env ...
POINTER
:: md_ener ...
LOGICAL,
INTENT(in)
:: tkind ...
LOGICAL,
INTENT(in)
:: tshell ...
INTEGER,
INTENT(in)
:: natom ...