Documentation for module qs_active_space_types

The types needed for the calculation of active space Hamiltonians

source: qs_active_space_types.F
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public Types:

eri_type
...
active_space_type
...

public Subroutines/Functions:

...
...

public Types:

TYPE :: active_space_type

...


INTEGER
:: nactive ...
INTEGER
:: ninactive ...
INTEGER,
DIMENSION(2) :: ninspin ...
INTEGER,
DIMENSION(2) :: nelectrons ...
INTEGER
:: multiplicity ...
INTEGER
:: nspins ...
LOGICAL
:: molecule ...
INTEGER
:: model ...
REAL(dp)
:: energy_total ...
REAL(dp)
:: energy_ref ...
REAL(dp)
:: energy_inactive ...
REAL(dp)
:: energy_active ...
DIMENSION(:), POINTER :: mos_active ...
DIMENSION(:), POINTER :: mos_inactive ...
TYPE(eri_type)
:: eri ...
DIMENSION(:), POINTER :: p_ref ...
DIMENSION(:), POINTER :: ks_sub ...
DIMENSION(:), POINTER :: vxc_sub ...
DIMENSION(:), POINTER :: h_sub ...
DIMENSION(:), POINTER :: fock_sub ...
DIMENSION(:), POINTER :: pmat_inactive ...

TYPE :: eri_type

...


INTEGER
:: method ...
INTEGER
:: operator ...
REAL(dp)
:: operator_parameter ...
INTEGER,
DIMENSION(3) :: periodicity ...
REAL(dp)
:: cutoff_radius ...
REAL(dp)
:: eps_integral ...
:: eri_gpw ...
TYPE(csr_p_type),
DIMENSION(:), POINTER :: eri => NULL() ...

SUBROUTINEcreate_active_space_type(active_space_env)

...

Arguments:
POINTER
:: active_space_env ...

SUBROUTINErelease_active_space_type(active_space_env)

...

Arguments:
POINTER
:: active_space_env ...

private Parameters/Types:

private Types:

TYPE :: eri_gpw_type

Quantities needed for AS determination


LOGICAL
:: redo_poisson ...
REAL(dp)
:: cutoff ...
REAL(dp)
:: rel_cutoff ...
REAL(dp)
:: eps_grid ...
INTEGER
:: print_level ...
LOGICAL
:: store_wfn ...