Documentation for module qs_dftb_types

Definition of the DFTB parameter types.

source: qs_dftb_types.F
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public Types:

qs_dftb_atom_type
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qs_dftb_pairpot_type
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public Subroutines/Functions:

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public Types:

TYPE :: qs_dftb_atom_type

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:: typ ...
:: name ...
LOGICAL
:: defined ...
INTEGER
:: z ...
REAL(dp)
:: zeff ...
INTEGER
:: natorb ...
INTEGER
:: lmax ...
REAL(dp),
DIMENSION(0:3) :: skself ...
REAL(dp),
DIMENSION(0:3) :: occupation ...
REAL(dp),
DIMENSION(0:3) :: eta ...
REAL(dp)
:: energy ...
REAL(dp)
:: cutoff ...
REAL(dp)
:: xi ...
REAL(dp)
:: di ...
REAL(dp)
:: rcdisp ...
REAL(dp)
:: dudq ...

TYPE :: qs_dftb_pairpot_type

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REAL(dp)
:: dgrd ...
INTEGER
:: ngrd ...
INTEGER
:: ngrdcut ...
INTEGER
:: llm ...
INTEGER
:: n_urpoly ...
REAL(dp)
:: urep_cut ...
REAL(dp),
DIMENSION(10) :: urep ...
INTEGER
:: spdim ...
REAL(dp)
:: s_cut ...
REAL(dp),
DIMENSION(3) :: srep ...
REAL(dp),
DIMENSION(:,:), POINTER :: spxr ...
REAL(dp),
DIMENSION(:,:), POINTER :: scoeff ...
REAL(dp),
DIMENSION(2) :: surr ...
REAL(dp),
DIMENSION(:,:), POINTER :: fmat ...
REAL(dp),
DIMENSION(:,:), POINTER :: smat ...
REAL(dp)
:: xij ...
REAL(dp)
:: dij ...
REAL(dp)
:: x0ij ...
REAL(dp)
:: a ...
REAL(dp)
:: b ...
REAL(dp)
:: c ...

SUBROUTINEqs_dftb_pairpot_create(pairpot, ngrd, llm, spdim)

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Arguments:
:: pairpot ...
INTEGER,
INTENT(in)
:: ngrd ...
INTEGER,
INTENT(in)
:: llm ...
INTEGER,
INTENT(in)
:: spdim ...

SUBROUTINEqs_dftb_pairpot_init(pairpot)

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Arguments:
POINTER
:: pairpot(:,:) ...

SUBROUTINEqs_dftb_pairpot_release(pairpot)

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Arguments:
POINTER
:: pairpot(:,:) ...