qmmm_gaussian_input Module Reference

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 More...
subroutine, public	set_mm_potential_erf (qmmm_gaussian_fns, compatibility, num_geep_gauss)
	set the GEEP information for Erf(r/rc)/r More...
subroutine, public	set_mm_potential_swave (qmmm_gaussian_fns, num_geep_gauss)
	set the GEEP information for the S-WAVE expansion More...

Detailed Description

Set the QMMM Gaussian Input Environment.

History

6.2004 created [tlaino]

Author

Teodoro Laino

Function/Subroutine Documentation

read_mm_potential()

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

para_env	...
qmmm_gaussian_fns	...
compatibility	...
qmmm_section	...

History

06.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 120 of file qmmm_gaussian_input.F.

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set_mm_potential_erf()

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

qmmm_gaussian_fns	...
compatibility	...
num_geep_gauss	...

History

07.2005 created [tlaino]

Author

Teodoro Laino

Definition at line 230 of file qmmm_gaussian_input.F.

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set_mm_potential_swave()

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	...

History

02.2007 created [tlaino]

Author

Teodoro Laino

Definition at line 665 of file qmmm_gaussian_input.F.

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