Documentation for module qmmm_gaussian_input

Set the QMMM Gaussian Input Environment

source: qmmm_gaussian_input.F
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public Subroutines/Functions:

read MM_POTENTIAL file
set the GEEP information for Erf(r/rc)/r
set the GEEP information for the S-WAVE expansion

SUBROUTINEread_mm_potential(para_env, qmmm_gaussian_fns, compatibility, qmmm_section)

read MM_POTENTIAL file

Arguments:
POINTER
:: para_env ...
POINTER
:: qmmm_gaussian_fns(:) ...
LOGICAL,
INTENT(in)
:: compatibility ...
POINTER
:: qmmm_section ...

SUBROUTINEset_mm_potential_erf(qmmm_gaussian_fns, compatibility, num_geep_gauss)

set the GEEP information for Erf(r/rc)/r

Arguments:
POINTER
:: qmmm_gaussian_fns(:) ...
LOGICAL,
INTENT(in)
:: compatibility ...
INTEGER,
INTENT(in)
:: num_geep_gauss ...

SUBROUTINEset_mm_potential_swave(qmmm_gaussian_fns, num_geep_gauss)

set the GEEP information for the S-WAVE expansion

Arguments:
POINTER
:: qmmm_gaussian_fns(:) ...
INTEGER,
INTENT(in)
:: num_geep_gauss ...