Documentation for module qs_ot_scf

basic functionality for using ot in the scf routines.

source: qs_ot_scf.F
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public Subroutines/Functions:

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SUBROUTINEot_scf_destroy(qs_ot_env)

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Arguments:
:: qs_ot_env ...

SUBROUTINEot_scf_init(mo_array, matrix_s, qs_ot_env, matrix_ks, broyden_adaptive_sigma)

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Arguments:
POINTER
:: mo_array(:) ...
TYPE(dbcsr_type),
POINTER
:: matrix_s ...
TYPE(qs_ot_type),
POINTER
:: qs_ot_env(:) ...
TYPE(dbcsr_type),
POINTER
:: matrix_ks ...
REAL(dp)
:: broyden_adaptive_sigma ...

SUBROUTINEot_scf_mini(mo_array, matrix_dedc, smear, matrix_s, energy, energy_only, delta, qs_ot_env, input)

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Arguments:
POINTER
:: mo_array(:) ...
POINTER
:: matrix_dedc(:) ...
TYPE(smear_type),
POINTER
:: smear ...
TYPE(dbcsr_type),
POINTER
:: matrix_s ...
REAL(dp)
:: energy ...
LOGICAL,
INTENT(inout)
:: energy_only ...
REAL(dp)
:: delta ...
TYPE(qs_ot_type),
POINTER
:: qs_ot_env(:) ...
POINTER
:: input ...

SUBROUTINEot_scf_read_input(qs_ot_env, scf_section)

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Arguments:
TYPE(qs_ot_type),
POINTER
:: qs_ot_env(:) ...
POINTER
:: scf_section ...