Documentation for module md_ener_types

Split md_ener module from md_environment_type

source: md_ener_types.F
Loading...

public Types:

md_ener_type
...

public Subroutines/Functions:

SUBROUTINE
create_md_ener (md_ener)
retains the given md_ener structure
releases the given md_ener structure
SUBROUTINE
retain_md_ener (md_ener)
retains the given md_ener structure
initialize to zero energies and temperatures

public Types:

TYPE :: md_ener_type

...


INTEGER
:: id_nr ...
INTEGER
:: ref_count ...
INTEGER
:: nfree ...
INTEGER
:: nfree_shell ...
REAL(dp)
:: constant ...
REAL(dp)
:: delta_cons ...
REAL(dp)
:: delta_epot ...
REAL(dp)
:: epot ...
REAL(dp)
:: ekin ...
REAL(dp)
:: ekin_qm ...
REAL(dp)
:: temp_part ...
REAL(dp)
:: temp_qm ...
REAL(dp)
:: temp_baro ...
REAL(dp)
:: ekin_coefs ...
REAL(dp)
:: temp_coefs ...
REAL(dp)
:: ekin_shell ...
REAL(dp)
:: temp_shell ...
REAL(dp)
:: thermostat_part_kin ...
REAL(dp)
:: thermostat_part_pot ...
REAL(dp)
:: thermostat_fast_kin ...
REAL(dp)
:: thermostat_fast_pot ...
REAL(dp)
:: thermostat_slow_kin ...
REAL(dp)
:: thermostat_slow_pot ...
REAL(dp)
:: thermostat_baro_kin ...
REAL(dp)
:: thermostat_baro_pot ...
REAL(dp)
:: thermostat_coef_kin ...
REAL(dp)
:: thermostat_coef_pot ...
REAL(dp)
:: thermostat_shell_kin ...
REAL(dp)
:: thermostat_shell_pot ...
REAL(dp)
:: baro_kin ...
REAL(dp)
:: baro_pot ...
REAL(dp)
:: vcom ...
REAL(dp)
:: total_mass ...
REAL(dp),
DIMENSION(:), POINTER :: ekin_kind ...
REAL(dp),
DIMENSION(:), POINTER :: temp_kind ...
INTEGER,
DIMENSION(:), POINTER :: nfree_kind ...
REAL(dp),
DIMENSION(:), POINTER :: ekin_shell_kind ...
REAL(dp),
DIMENSION(:), POINTER :: temp_shell_kind ...
INTEGER,
DIMENSION(:), POINTER :: nfree_shell_kind ...

SUBROUTINEcreate_md_ener(md_ener)

retains the given md_ener structure

Arguments:
POINTER
:: md_ener ...

SUBROUTINErelease_md_ener(md_ener)

releases the given md_ener structure

Arguments:
POINTER
:: md_ener ...

SUBROUTINEretain_md_ener(md_ener)

retains the given md_ener structure

Arguments:
POINTER
:: md_ener ...

SUBROUTINEzero_md_ener(md_ener, tkind, tshell)

initialize to zero energies and temperatures

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