Documentation for module mao_basis

Calculate MAO's and analyze wavefunctions

source: mao_basis.F
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public Subroutines/Functions:

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SUBROUTINEmao_generate_basis(qs_env, mao_coef, ref_basis_set, pmat_external, smat_external, molecular, max_iter, eps_grad, nmao_external, eps1_mao, unit_nr)

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Arguments:
POINTER
:: qs_env ...
POINTER
:: mao_coef(:) ...
CHARACTER(*),
OPTIONAL
:: ref_basis_set ...
OPTIONAL, POINTER
:: pmat_external(:,:) ...
OPTIONAL, POINTER
:: smat_external(:,:) ...
LOGICAL,
INTENT(in),
OPTIONAL
:: molecular ...
INTEGER,
INTENT(in),
OPTIONAL
:: max_iter ...
REAL(dp),
INTENT(in),
OPTIONAL
:: eps_grad ...
INTEGER,
INTENT(in),
OPTIONAL
:: nmao_external(:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: eps1_mao ...
INTEGER,
INTENT(in),
OPTIONAL
:: unit_nr ...