Documentation for module semi_empirical_mpole_types

Definition of the semi empirical multipole integral expansions types

source: semi_empirical_mpole_types.F
Loading...

public Types:

semi_empirical_mpole_type
Semi-empirical integral multipole expansion type
semi_empirical_mpole_p_type
Semi-empirical integral multipole expansion type - pointer type
nddo_mpole_type
Global Multipolar NDDO information type

public Subroutines/Functions:

Allocate NDDO multipole type
Deallocate NDDO multipole type
Allocate semi-empirical mpole type
Deallocate the semi-empirical mpole type

public Types:

TYPE :: nddo_mpole_type

Global Multipolar NDDO information type


REAL(dp),
DIMENSION(:), POINTER :: charge ...
REAL(dp),
DIMENSION(:), POINTER :: efield0 ...
REAL(dp),
DIMENSION(:,:), POINTER :: dipole ...
REAL(dp),
DIMENSION(:,:), POINTER :: efield1 ...
REAL(dp),
DIMENSION(:,:), POINTER :: efield2 ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: quadrupole ...

TYPE :: semi_empirical_mpole_p_type

Semi-empirical integral multipole expansion type - pointer type


POINTER :: mpole ...

TYPE :: semi_empirical_mpole_type

Semi-empirical integral multipole expansion type


LOGICAL,
DIMENSION(3) :: task ...
INTEGER
:: indi ...
INTEGER
:: indj ...
REAL(dp)
:: c ...
REAL(dp),
DIMENSION(3) :: d ...
REAL(dp),
DIMENSION(3,3) :: qc ...
REAL(dp),
DIMENSION(5) :: qs ...
REAL(dp)
:: cs ...
REAL(dp),
DIMENSION(3) :: ds ...
REAL(dp),
DIMENSION(3,3) :: qq ...

SUBROUTINEnddo_mpole_create(nddo_mpole)

Allocate NDDO multipole type

Arguments:
POINTER
:: nddo_mpole ...

SUBROUTINEnddo_mpole_release(nddo_mpole)

Deallocate NDDO multipole type

Arguments:
POINTER
:: nddo_mpole ...

SUBROUTINEsemi_empirical_mpole_p_create(mpole, ndim)

Allocate semi-empirical mpole type

Arguments:
POINTER
:: mpole(:) ...
INTEGER,
INTENT(in)
:: ndim ...

SUBROUTINEsemi_empirical_mpole_p_release(mpole)

Deallocate the semi-empirical mpole type

Arguments:
POINTER
:: mpole(:) ...