Documentation for module pao_linpot_rotinv

Rotationally invariant parametrization of Fock matrix.

source: pao_linpot_rotinv.F
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public Subroutines/Functions:

Calculate force contribution from rotinv parametrization
Calculate all potential terms of the rotinv parametrization
Count number of terms for given atomic kind

SUBROUTINElinpot_rotinv_calc_forces(qs_env, iatom, m_blocks, forces)

Calculate force contribution from rotinv parametrization

Arguments:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: iatom ...
REAL(dp),
INTENT(in)
:: m_blocks(:,:,:) ...
REAL(dp),
INTENT(inout)
:: forces(:,:) ...

SUBROUTINElinpot_rotinv_calc_terms(qs_env, iatom, v_blocks)

Calculate all potential terms of the rotinv parametrization

Arguments:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: iatom ...
REAL(dp),
INTENT(out),
TARGET
:: v_blocks(:,:,:) ...

SUBROUTINElinpot_rotinv_count_terms(qs_env, ikind, nterms)

Count number of terms for given atomic kind

Arguments:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: ikind ...
INTEGER,
INTENT(out)
:: nterms ...