Documentation for module pao_param_fock

Common framework for using eigenvectors of a Fock matrix as PAO basis.

source: pao_param_fock.F
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public Subroutines/Functions:

Calculate new matrix U and optinally its gradient G

SUBROUTINEpao_calc_u_block_fock(pao, iatom, v, u, penalty, gap, evals, m1, g)

Calculate new matrix U and optinally its gradient G

Arguments:
POINTER
:: pao ...
INTEGER,
INTENT(in)
:: iatom ...
REAL(dp),
POINTER
:: v(:,:) ...
REAL(dp),
POINTER
:: u(:,:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: penalty ...
REAL(dp),
INTENT(out)
:: gap ...
REAL(dp),
INTENT(out),
OPTIONAL
:: evals(:) ...
REAL(dp),
OPTIONAL, POINTER
:: m1(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: g(:,:) ...