Documentation for module qs_rho0_types

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source: qs_rho0_types.F
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public Types:

mpole_gau_overlap
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rho0_mpole_type
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rho0_atom_type
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mpole_rho_atom
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public Subroutines/Functions:

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public Types:

TYPE :: mpole_gau_overlap

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REAL(dp),
DIMENSION(:,:,:), POINTER :: qlm_gg ...
REAL(dp),
DIMENSION(:,:), POINTER :: g0_h ...
REAL(dp),
DIMENSION(:,:), POINTER :: vg0_h ...
REAL(dp)
:: rpgf0_h ...
REAL(dp)
:: rpgf0_s ...

TYPE :: mpole_rho_atom

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REAL(dp),
DIMENSION(:), POINTER :: qlm_h ...
REAL(dp),
DIMENSION(:), POINTER :: qlm_s ...
REAL(dp),
DIMENSION(:), POINTER :: qlm_tot ...
REAL(dp),
DIMENSION(:), POINTER :: qlm_car ...
REAL(dp)
:: qlm_z ...
REAL(dp),
DIMENSION(2) :: q0 ...

TYPE :: rho0_atom_type

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POINTER :: rho0_rad_h ...
POINTER :: vrho0_rad_h ...

TYPE :: rho0_mpole_type

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DIMENSION(:), POINTER :: mp_rho ...
DIMENSION(:), POINTER :: mp_gau ...
REAL(dp)
:: zet0_h ...
REAL(dp)
:: total_rho0_h ...
REAL(dp)
:: max_rpgf0_s ...
REAL(dp),
DIMENSION(:), POINTER :: norm_g0l_h ...
INTEGER,
DIMENSION(:), POINTER :: lmax0_kind ...
INTEGER
:: lmax_0 ...
INTEGER
:: igrid_zet0_s ...
TYPE(pw_p_type),
POINTER :: rho0_s_rs ...
TYPE(pw_p_type),
POINTER :: rho0_s_gs ...

SUBROUTINEallocate_multipoles(mp_rho, natom, mp_gau, nkind)

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Arguments:
POINTER
:: mp_rho(:) ...
INTEGER,
INTENT(in)
:: natom ...
POINTER
:: mp_gau(:) ...
INTEGER,
INTENT(in)
:: nkind ...

SUBROUTINEallocate_rho0_atom(rho0_set, natom)

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Arguments:
POINTER
:: rho0_set(:) ...
INTEGER
:: natom ...

SUBROUTINEallocate_rho0_atom_rad(rho0_atom, nr, nchannels)

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Arguments:
:: rho0_atom ...
INTEGER
:: nr ...
INTEGER
:: nchannels ...

SUBROUTINEallocate_rho0_mpole(rho0)

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Arguments:
POINTER
:: rho0 ...

SUBROUTINEcalculate_g0(rho0_mpole, grid_atom, ik)

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Arguments:
POINTER
:: rho0_mpole ...
POINTER
:: grid_atom ...
INTEGER
:: ik ...

SUBROUTINEdeallocate_rho0_atom(rho0_atom_set)

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Arguments:
POINTER
:: rho0_atom_set(:) ...

SUBROUTINEdeallocate_rho0_mpole(rho0)

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Arguments:
POINTER
:: rho0 ...

SUBROUTINEget_rho0_mpole(rho0_mpole, g0_h, vg0_h, iat, ikind, lmax_0, l0_ikind, mp_gau_ikind, mp_rho, norm_g0l_h, qlm_gg, qlm_car, qlm_tot, zet0_h, igrid_zet0_s, rpgf0_h, rpgf0_s, max_rpgf0_s, rho0_s_rs, rho0_s_gs)

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Arguments:
POINTER
:: rho0_mpole ...
REAL(dp),
OPTIONAL, POINTER
:: g0_h(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: vg0_h(:,:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: iat ...
INTEGER,
INTENT(in),
OPTIONAL
:: ikind ...
INTEGER,
INTENT(out),
OPTIONAL
:: lmax_0 ...
INTEGER,
INTENT(out),
OPTIONAL
:: l0_ikind ...
OPTIONAL, POINTER
:: mp_gau_ikind ...
OPTIONAL, POINTER
:: mp_rho(:) ...
REAL(dp),
OPTIONAL, POINTER
:: norm_g0l_h(:) ...
REAL(dp),
OPTIONAL, POINTER
:: qlm_gg(:,:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: qlm_car(:) ...
REAL(dp),
OPTIONAL, POINTER
:: qlm_tot(:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: zet0_h ...
INTEGER,
INTENT(out),
OPTIONAL
:: igrid_zet0_s ...
REAL(dp),
INTENT(out),
OPTIONAL
:: rpgf0_h ...
REAL(dp),
INTENT(out),
OPTIONAL
:: rpgf0_s ...
REAL(dp),
INTENT(out),
OPTIONAL
:: max_rpgf0_s ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: rho0_s_rs ...
TYPE(pw_p_type),
OPTIONAL, POINTER
:: rho0_s_gs ...

SUBROUTINEinitialize_mpole_rho(mp_rho, nchan_s, nchan_c, zeff, tddft)

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Arguments:
:: mp_rho ...
INTEGER,
INTENT(in)
:: nchan_s ...
INTEGER,
INTENT(in)
:: nchan_c ...
REAL(dp),
INTENT(in)
:: zeff ...
LOGICAL,
OPTIONAL
:: tddft ...

SUBROUTINEwrite_rho0_info(rho0_mpole, unit_str, output_unit)

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Arguments:
POINTER
:: rho0_mpole ...
CHARACTER(*),
INTENT(in)
:: unit_str ...
INTEGER,
INTENT(in)
:: output_unit ...