Documentation for module qs_dftb_utils

Working with the DFTB parameter types.

source: qs_dftb_utils.F
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public Subroutines/Functions:

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SUBROUTINEallocate_dftb_atom_param(dftb_parameter)

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Arguments:
POINTER
:: dftb_parameter ...

SUBROUTINEdeallocate_dftb_atom_param(dftb_parameter)

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Arguments:
POINTER
:: dftb_parameter ...

SUBROUTINEget_dftb_atom_param(dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)

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Arguments:
POINTER
:: dftb_parameter ...
INTENT(out),
OPTIONAL
:: name ...
INTENT(out),
OPTIONAL
:: typ ...
LOGICAL,
INTENT(out),
OPTIONAL
:: defined ...
INTEGER,
INTENT(out),
OPTIONAL
:: z ...
REAL(dp),
INTENT(out),
OPTIONAL
:: zeff ...
INTEGER,
INTENT(out),
OPTIONAL
:: natorb ...
INTEGER,
INTENT(out),
OPTIONAL
:: lmax ...
REAL(dp),
OPTIONAL
:: skself(0:3) ...
REAL(dp),
OPTIONAL
:: occupation(0:3) ...
REAL(dp),
OPTIONAL
:: eta(0:3) ...
REAL(dp),
OPTIONAL
:: energy ...
REAL(dp),
OPTIONAL
:: cutoff ...
REAL(dp),
OPTIONAL
:: xi ...
REAL(dp),
OPTIONAL
:: di ...
REAL(dp),
OPTIONAL
:: rcdisp ...
REAL(dp),
OPTIONAL
:: dudq ...

SUBROUTINEset_dftb_atom_param(dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)

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Arguments:
POINTER
:: dftb_parameter ...
INTENT(in),
OPTIONAL
:: name ...
INTENT(in),
OPTIONAL
:: typ ...
LOGICAL,
INTENT(in),
OPTIONAL
:: defined ...
INTEGER,
INTENT(in),
OPTIONAL
:: z ...
REAL(dp),
INTENT(in),
OPTIONAL
:: zeff ...
INTEGER,
INTENT(in),
OPTIONAL
:: natorb ...
INTEGER,
INTENT(in),
OPTIONAL
:: lmax ...
REAL(dp),
OPTIONAL
:: skself(0:3) ...
REAL(dp),
OPTIONAL
:: occupation(0:3) ...
REAL(dp),
OPTIONAL
:: eta(0:3) ...
REAL(dp),
OPTIONAL
:: energy ...
REAL(dp),
OPTIONAL
:: cutoff ...
REAL(dp),
OPTIONAL
:: xi ...
REAL(dp),
OPTIONAL
:: di ...
REAL(dp),
OPTIONAL
:: rcdisp ...
REAL(dp),
OPTIONAL
:: dudq ...

SUBROUTINEwrite_dftb_atom_param(dftb_parameter, subsys_section)

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Arguments:
POINTER
:: dftb_parameter ...
POINTER
:: subsys_section ...