Documentation for module semi_empirical_store_int_types

Type to store integrals for semi-empirical calculations

source: semi_empirical_store_int_types.F
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public Types:

semi_empirical_si_type
Semi-empirical store integrals type

public Subroutines/Functions:

Allocate semi-empirical store integrals type
Deallocate the semi-empirical store integrals type
Deallocate the semi-empirical store integrals type
Deallocate the semi-empirical store integrals type

public Types:

TYPE :: semi_empirical_si_type

Semi-empirical store integrals type


LOGICAL
:: filling_containers ...
LOGICAL
:: compress ...
INTEGER
:: nbuffer ...
REAL(dp),
POINTER, DIMENSION(:) :: max_val_buffer ...
REAL(dp),
POINTER, DIMENSION(:) :: uncompressed_container ...
:: memory_parameter ...
DIMENSION(:), POINTER :: integral_caches ...
DIMENSION(:), POINTER :: integral_containers ...

SUBROUTINEsemi_empirical_si_create(store_int_env, se_section, compression)

Allocate semi-empirical store integrals type

Arguments:
POINTER
:: store_int_env ...
POINTER
:: se_section ...
LOGICAL,
INTENT(in),
OPTIONAL
:: compression ...

SUBROUTINEsemi_empirical_si_finalize(store_int_env, geometry_did_change)

Deallocate the semi-empirical store integrals type

Arguments:
POINTER
:: store_int_env ...
LOGICAL,
INTENT(in)
:: geometry_did_change ...

SUBROUTINEsemi_empirical_si_initialize(store_int_env, geometry_did_change)

Deallocate the semi-empirical store integrals type

Arguments:
POINTER
:: store_int_env ...
LOGICAL,
INTENT(in)
:: geometry_did_change ...

SUBROUTINEsemi_empirical_si_release(store_int_env)

Deallocate the semi-empirical store integrals type

Arguments:
POINTER
:: store_int_env ...