Documentation for module atprop_types

Holds information on atomic properties

source: atprop_types.F
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public Types:

atprop_type
type for the atomic properties

public Subroutines/Functions:

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...
...
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releases the atprop

public Types:

TYPE :: atprop_type

type for the atomic properties


LOGICAL
:: energy ...
LOGICAL
:: stress ...
REAL(dp),
DIMENSION(:), POINTER :: atener ...
REAL(dp),
DIMENSION(:), POINTER :: ateb ...
REAL(dp),
DIMENSION(:), POINTER :: atexc ...
REAL(dp),
DIMENSION(:), POINTER :: ateself ...
REAL(dp),
DIMENSION(:), POINTER :: atevdw ...
REAL(dp),
DIMENSION(:), POINTER :: atecc ...
REAL(dp),
DIMENSION(:), POINTER :: ate1c ...
REAL(dp),
DIMENSION(:), POINTER :: atecoul ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: atstress ...

SUBROUTINEatprop_array_add(array_a, array_b)

...

Arguments:
REAL(dp),
POINTER
:: array_a(:) ...
REAL(dp),
POINTER
:: array_b(:) ...

SUBROUTINEatprop_array_init(atarray, natom)

...

Arguments:
REAL(dp),
POINTER
:: atarray(:) ...
INTEGER,
INTENT(in)
:: natom ...

SUBROUTINEatprop_create(atprop_env)

...

Arguments:
POINTER
:: atprop_env ...

SUBROUTINEatprop_init(atprop_env, natom)

...

Arguments:
POINTER
:: atprop_env ...
INTEGER,
INTENT(in)
:: natom ...

SUBROUTINEatprop_release(atprop_env)

releases the atprop

Arguments:
POINTER
:: atprop_env the object to release