Documentation for module atom_upf

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source: atom_upf.F
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public Types:

atom_upfpot_type
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public Subroutines/Functions:

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public Types:

TYPE :: atom_upfpot_type

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CHARACTER(2)
:: symbol ...
:: pname = "" ...
INTEGER,
DIMENSION(0:LMAT) :: econf = 0 ...
REAL(dp)
:: zion ...
:: version ...
INTEGER
:: maxinfo = 100 ...
DIMENSION(100) :: info ...
:: generated ...
:: author ...
:: date ...
:: comment ...
CHARACTER(4)
:: pseudo_type ...
CHARACTER(15)
:: relativistic ...
:: functional ...
LOGICAL
:: is_ultrasoft = .FALSE. ...
LOGICAL
:: is_paw = .FALSE. ...
LOGICAL
:: is_coulomb = .FALSE. ...
LOGICAL
:: has_so = .FALSE. ...
LOGICAL
:: has_wfc = .FALSE. ...
LOGICAL
:: has_gipaw = .FALSE. ...
LOGICAL
:: paw_as_gipaw = .FALSE. ...
LOGICAL
:: core_correction = .FALSE. ...
REAL(dp)
:: total_psenergy ...
REAL(dp)
:: wfc_cutoff ...
REAL(dp)
:: rho_cutoff ...
INTEGER
:: l_max = -100 ...
INTEGER
:: l_max_rho ...
INTEGER
:: l_local ...
INTEGER
:: mesh_size ...
INTEGER
:: number_of_wfc ...
INTEGER
:: number_of_proj ...
REAL(dp)
:: dx ...
REAL(dp)
:: xmin ...
REAL(dp)
:: rmax ...
REAL(dp)
:: zmesh ...
REAL(dp),
DIMENSION(:), ALLOCATABLE :: r ...
REAL(dp),
DIMENSION(:), ALLOCATABLE :: rab ...
REAL(dp),
DIMENSION(:), ALLOCATABLE :: rho_nlcc ...
REAL(dp),
DIMENSION(:), ALLOCATABLE :: vlocal ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: dion ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: beta ...
INTEGER,
DIMENSION(:), ALLOCATABLE :: lbeta ...
REAL(dp),
DIMENSION(:,:), ALLOCATABLE :: vsemi ...

SUBROUTINEatom_read_upf(pot, upf_filename)

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Arguments:
:: pot ...
CHARACTER(*),
INTENT(in)
:: upf_filename ...

SUBROUTINEatom_release_upf(upfpot)

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Arguments:
:: upfpot ...