Documentation for module atom_sgp

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source: atom_sgp.F
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public Types:

atom_sgp_potential_type
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public Subroutines/Functions:

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public Types:

TYPE :: atom_sgp_potential_type

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LOGICAL
:: has_nonlocal ...
INTEGER
:: n_nonlocal ...
INTEGER
:: lmax ...
LOGICAL,
DIMENSION(0:5) :: is_nonlocal = .FALSE. ...
REAL(dp),
DIMENSION(:), POINTER :: a_nonlocal => NULL() ...
REAL(dp),
DIMENSION(:,:), POINTER :: h_nonlocal => NULL() ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: c_nonlocal => NULL() ...
LOGICAL
:: has_local ...
INTEGER
:: n_local ...
REAL(dp)
:: zval ...
REAL(dp)
:: ac_local ...
REAL(dp),
DIMENSION(:), POINTER :: a_local => NULL() ...
REAL(dp),
DIMENSION(:), POINTER :: c_local => NULL() ...
LOGICAL
:: has_nlcc ...
INTEGER
:: n_nlcc ...
REAL(dp),
DIMENSION(:), POINTER :: a_nlcc => NULL() ...
REAL(dp),
DIMENSION(:), POINTER :: c_nlcc => NULL() ...

SUBROUTINEatom_sgp_construction(atom_info, input_section, iw)

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Arguments:
POINTER
:: atom_info(:,:) ...
POINTER
:: input_section ...
INTEGER,
INTENT(in)
:: iw ...

SUBROUTINEatom_sgp_release(sgp_pot)

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Arguments:
:: sgp_pot ...

SUBROUTINEsgp_construction(sgp_pot, ecp_pot, upf_pot, error)

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Arguments:
:: sgp_pot ...
OPTIONAL
:: ecp_pot ...
OPTIONAL
:: upf_pot ...
REAL(dp)
:: error(3) ...