Set the QMMM Gaussian Input Environment. More...

Functions/Subroutines
subroutine, public	read_mm_potential (para_env, qmmm_gaussian_fns, compatibility, qmmm_section)
	read MM_POTENTIAL file

subroutine, public	set_mm_potential_erf (qmmm_gaussian_fns, compatibility, num_geep_gauss)
	set the GEEP information for Erf(r/rc)/r

subroutine, public	set_mm_potential_swave (qmmm_gaussian_fns, num_geep_gauss)
	set the GEEP information for the S-WAVE expansion

Detailed Description

Set the QMMM Gaussian Input Environment.

Function/Subroutine Documentation

subroutine, public qmmm_gaussian_input::read_mm_potential	(	type(mp_para_env_type), pointer	para_env,
		type(qmmm_gaussian_p_type), dimension(:), pointer	qmmm_gaussian_fns,
		logical, intent(in)	compatibility,
		type(section_vals_type), pointer	qmmm_section
	)

read MM_POTENTIAL file

Parameters

Definition at line 120 of file qmmm_gaussian_input.F.

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine, public qmmm_gaussian_input::set_mm_potential_erf	(	type(qmmm_gaussian_p_type), dimension(:), pointer	qmmm_gaussian_fns,
		logical, intent(in)	compatibility,
		integer, intent(in)	num_geep_gauss
	)

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

Parameters

Definition at line 230 of file qmmm_gaussian_input.F.

Here is the caller graph for this function:

subroutine, public qmmm_gaussian_input::set_mm_potential_swave	(	type(qmmm_gaussian_p_type), dimension(:), pointer	qmmm_gaussian_fns,
		integer, intent(in)	num_geep_gauss
	)

set the GEEP information for the S-WAVE expansion

Parameters

qmmm_gaussian_fns	...
num_geep_gauss	...

Definition at line 665 of file qmmm_gaussian_input.F.

Here is the caller graph for this function: