Documentation for module qmmm_gaussian_init

Initialize the use of the gaussians to treat the QMMM coupling potential

source: qmmm_gaussian_init.F
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public Subroutines/Functions:

Initialize the Gaussian QMMM Environment

SUBROUTINEqmmm_gaussian_initialize(qmmm_gaussian_fns, para_env, pw_env, mm_el_pot_radius, mm_el_pot_radius_corr, qmmm_coupl_type, eps_mm_rspace, maxradius, maxchrg, compatibility, print_section, qmmm_section)

Initialize the Gaussian QMMM Environment

Arguments:
POINTER
:: qmmm_gaussian_fns(:) ...
POINTER
:: para_env ...
POINTER
:: pw_env ...
REAL(dp),
POINTER
:: mm_el_pot_radius(:) ...
REAL(dp),
POINTER
:: mm_el_pot_radius_corr(:) ...
INTEGER,
INTENT(in)
:: qmmm_coupl_type ...
REAL(dp),
INTENT(in)
:: eps_mm_rspace ...
REAL(dp),
POINTER
:: maxradius(:) ...
REAL(dp),
INTENT(in)
:: maxchrg ...
LOGICAL,
INTENT(in)
:: compatibility ...
POINTER
:: print_section ...
POINTER
:: qmmm_section ...