Documentation for module qs_rho_atom_types

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source: qs_rho_atom_types.F
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public Types:

rho_atom_type
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rho_atom_coeff
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public Subroutines/Functions:

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public Types:

TYPE :: rho_atom_coeff

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REAL(dp),
DIMENSION(:,:), POINTER :: r_coef ...

TYPE :: rho_atom_type

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DIMENSION(:), POINTER :: cpc_h ...
DIMENSION(:), POINTER :: cpc_s ...
DIMENSION(:), POINTER :: rho_rad_h ...
DIMENSION(:), POINTER :: rho_rad_s ...
DIMENSION(:), POINTER :: vrho_rad_h ...
DIMENSION(:), POINTER :: vrho_rad_s ...
DIMENSION(:), POINTER :: drho_rad_h ...
DIMENSION(:), POINTER :: drho_rad_s ...
DIMENSION(:,:), POINTER :: rho_rad_h_d ...
DIMENSION(:,:), POINTER :: rho_rad_s_d ...
DIMENSION(:,:), POINTER :: trho_rad_h ...
DIMENSION(:,:), POINTER :: trho_rad_s ...
INTEGER
:: rhoa_of_atom ...
REAL(dp)
:: exc_h ...
REAL(dp)
:: exc_s ...
DIMENSION(:), POINTER :: ga_vlocal_gb_h ...
DIMENSION(:), POINTER :: ga_vlocal_gb_s ...

SUBROUTINEallocate_rho_atom_set(rho_atom_set, natom)

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

SUBROUTINEdeallocate_rho_atom_set(rho_atom_set)

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Arguments:
POINTER
:: rho_atom_set(:) ...

SUBROUTINEget_rho_atom(rho_atom, cpc_h, cpc_s, rho_rad_h, rho_rad_s, drho_rad_h, drho_rad_s, vrho_rad_h, vrho_rad_s, rho_rad_h_d, rho_rad_s_d, trho_rad_h, trho_rad_s, ga_vlocal_gb_h, ga_vlocal_gb_s)

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Arguments:
INTENT(in),
POINTER
:: rho_atom ...
INTENT(out),
OPTIONAL, POINTER
:: cpc_h(:) ...
INTENT(out),
OPTIONAL, POINTER
:: cpc_s(:) ...
INTENT(out),
OPTIONAL, POINTER
:: rho_rad_h(:) ...
INTENT(out),
OPTIONAL, POINTER
:: rho_rad_s(:) ...
INTENT(out),
OPTIONAL, POINTER
:: drho_rad_h(:) ...
INTENT(out),
OPTIONAL, POINTER
:: drho_rad_s(:) ...
INTENT(out),
OPTIONAL, POINTER
:: vrho_rad_h(:) ...
INTENT(out),
OPTIONAL, POINTER
:: vrho_rad_s(:) ...
INTENT(out),
OPTIONAL, POINTER
:: rho_rad_h_d(:,:) ...
INTENT(out),
OPTIONAL, POINTER
:: rho_rad_s_d(:,:) ...
INTENT(out),
OPTIONAL, POINTER
:: trho_rad_h(:,:) ...
INTENT(out),
OPTIONAL, POINTER
:: trho_rad_s(:,:) ...
INTENT(out),
OPTIONAL, POINTER
:: ga_vlocal_gb_h(:) ...
INTENT(out),
OPTIONAL, POINTER
:: ga_vlocal_gb_s(:) ...