Documentation for module virial_types

...

source: virial_types.F
Loading...

public Types:

virial_p_type
...
virial_type
...

public Subroutines/Functions:

copy virial_in into virial_out
SUBROUTINE
sym_virial (virial)
symmetrize the virial components
SUBROUTINE
virial_create (virial)
...
SUBROUTINE
virial_release (virial)
releases the given virial_type
...
SUBROUTINE
zero_virial (virial, reset)
...

public Types:

TYPE :: virial_p_type

...


POINTER :: virial ...

TYPE :: virial_type

...


INTEGER
:: ref_count ...
INTEGER
:: id_nr ...
REAL(dp),
DIMENSION(3,3) :: pv_total ...
REAL(dp),
DIMENSION(3,3) :: pv_virial ...
REAL(dp),
DIMENSION(3,3) :: pv_kinetic ...
REAL(dp),
DIMENSION(3,3) :: pv_constraint ...
REAL(dp),
DIMENSION(3,3) :: pv_xc ...
REAL(dp),
DIMENSION(3,3) :: pv_fock_4c ...
LOGICAL
:: pv_availability ...
LOGICAL
:: pv_calculate ...
LOGICAL
:: pv_numer ...
LOGICAL
:: pv_diagonal ...

SUBROUTINEcp_virial(virial_in, virial_out)

copy virial_in into virial_out

Arguments:
POINTER
:: virial_in ...
POINTER
:: virial_out ...

SUBROUTINEsym_virial(virial)

symmetrize the virial components

Arguments:
POINTER
:: virial ...

SUBROUTINEvirial_create(virial)

...

Arguments:
POINTER
:: virial ...

SUBROUTINEvirial_release(virial)

releases the given virial_type

Arguments:
POINTER
:: virial the virial_type to release

SUBROUTINEvirial_set(virial, pv_total, pv_virial, pv_xc, pv_fock_4c, pv_constraint, pv_kinetic, pv_availability, pv_calculate, pv_numer, pv_diagonal)

...

Arguments:
POINTER
:: virial ...
REAL(dp),
OPTIONAL
:: pv_total(3,3) ...
REAL(dp),
OPTIONAL
:: pv_virial(3,3) ...
REAL(dp),
OPTIONAL
:: pv_xc(3,3) ...
REAL(dp),
OPTIONAL
:: pv_fock_4c(3,3) ...
REAL(dp),
OPTIONAL
:: pv_constraint(3,3) ...
REAL(dp),
OPTIONAL
:: pv_kinetic(3,3) ...
LOGICAL,
OPTIONAL
:: pv_availability ...
LOGICAL,
OPTIONAL
:: pv_calculate ...
LOGICAL,
OPTIONAL
:: pv_numer ...
LOGICAL,
OPTIONAL
:: pv_diagonal ...

SUBROUTINEzero_virial(virial, reset)

...

Arguments:
INTENT(out)
:: virial ...
LOGICAL,
INTENT(in),
OPTIONAL
:: reset ...