Documentation for module semi_empirical_mpole_methods

Setup and Methods for semi-empirical multipole types

source: semi_empirical_mpole_methods.F
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public Subroutines/Functions:

Setup NDDO multipole type
Transforms the quadrupole components from sphericals to cartesians
Setup semi-empirical mpole type This function setup for each semi-empirical type a structure containing the multipolar expansion for all possible combination on-site of atomic

SUBROUTINEnddo_mpole_setup(nddo_mpole, natom)

Setup NDDO multipole type

Arguments:
POINTER
:: nddo_mpole ...
INTEGER,
INTENT(in)
:: natom ...

SUBROUTINEquadrupole_sph_to_cart(qcart, qsph)

Transforms the quadrupole components from sphericals to cartesians

Arguments:
REAL(dp),
INTENT(out)
:: qcart(3,3) ...
REAL(dp),
INTENT(in)
:: qsph(5) ...

SUBROUTINEsemi_empirical_mpole_p_setup(mpoles, se_parameter, method)

Setup semi-empirical mpole type This function setup for each semi-empirical type a structure containing the multipolar expansion for all possible combination on-site of atomic

Arguments:
POINTER
:: mpoles(:) ...
POINTER
:: se_parameter ...
INTEGER,
INTENT(in)
:: method ...