Documentation for module multipole_types

Multipole structure: for multipole (fixed and induced) in FF based MD

source: multipole_types.F
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public Types:

multipole_type
Define multipole type

public Subroutines/Functions:

Create a multipole type
...
...

Parameters:

INTEGER
:: do_multipole_charge = 0
INTEGER
:: do_multipole_dipole = 1
INTEGER
:: do_multipole_none = -1
INTEGER
:: do_multipole_quadrupole = 2

public Types:

TYPE :: multipole_type

Define multipole type


INTEGER
:: id_nr ...
INTEGER
:: ref_count ...
LOGICAL,
DIMENSION(3) :: task ...
REAL(dp),
DIMENSION(:), POINTER :: charges ...
REAL(dp),
DIMENSION(:), POINTER :: radii ...
REAL(dp),
DIMENSION(:,:), POINTER :: dipoles ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: quadrupoles ...

SUBROUTINEcreate_multipole_type(multipoles, particle_set, subsys_section, max_multipole)

Create a multipole type

Arguments:
POINTER
:: multipoles ...
POINTER
:: particle_set(:) ...
POINTER
:: subsys_section ...
INTEGER,
INTENT(in)
:: max_multipole ...

SUBROUTINErelease_multipole_type(multipoles)

...

Arguments:
POINTER
:: multipoles ...

SUBROUTINEretain_multipole_type(multipoles)

...

Arguments:
POINTER
:: multipoles ...