Documentation for module qs_energy_types

...

source: qs_energy_types.F
Loading...

public Types:

qs_energy_type
...

public Subroutines/Functions:

Allocate and/or initialise a Quickstep energy data structure.
Deallocate a Quickstep energy data structure.
Initialise a Quickstep energy data structure.

public Types:

TYPE :: qs_energy_type

...


REAL(dp)
:: core ...
REAL(dp)
:: core_overlap ...
REAL(dp)
:: core_overlap0 ...
REAL(dp)
:: core_self ...
REAL(dp)
:: repulsive ...
REAL(dp)
:: dispersion ...
REAL(dp)
:: ex ...
REAL(dp)
:: exc ...
REAL(dp)
:: exc_aux_fit ...
REAL(dp)
:: exc1 ...
REAL(dp)
:: hartree ...
REAL(dp)
:: hartree_1c ...
REAL(dp)
:: e_hartree ...
REAL(dp)
:: image_charge ...
REAL(dp)
:: qmmm_el ...
REAL(dp)
:: qmmm_nu ...
REAL(dp)
:: mulliken ...
REAL(dp)
:: becke ...
REAL(dp)
:: cdft ...
REAL(dp)
:: ee ...
REAL(dp)
:: ee_core ...
REAL(dp)
:: efield ...
REAL(dp)
:: efield_core ...
REAL(dp)
:: s2_restraint ...
REAL(dp)
:: dft_plus_u ...
REAL(dp)
:: sccs_hartree ...
REAL(dp)
:: sccs_pol ...
REAL(dp)
:: sccs_mpc ...
REAL(dp)
:: sccs_cav ...
REAL(dp)
:: sccs_dis ...
REAL(dp)
:: sccs_rep ...
REAL(dp)
:: kts ...
REAL(dp)
:: efermi ...
REAL(dp)
:: dftb3 ...
REAL(dp)
:: mp2 ...
REAL(dp)
:: singles_corr ...
REAL(dp)
:: total ...
REAL(dp)
:: tot_old ...
REAL(dp)
:: kinetic ...
REAL(dp)
:: s_square ...
REAL(dp)
:: surf_dipole ...
REAL(dp),
DIMENSION(:), POINTER :: ddapc_restraint ...

SUBROUTINEallocate_qs_energy(qs_energy)

Allocate and/or initialise a Quickstep energy data structure.

Arguments:
POINTER
:: qs_energy ...

SUBROUTINEdeallocate_qs_energy(qs_energy)

Deallocate a Quickstep energy data structure.

Arguments:
POINTER
:: qs_energy ...

SUBROUTINEinit_qs_energy(qs_energy)

Initialise a Quickstep energy data structure.

Arguments:
POINTER
:: qs_energy ...