Initialize a QM/MM calculation. More...

Functions/Subroutines
subroutine, public	assign_mm_charges_and_radius (subsys, charges, mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, mm_atom_index, mm_link_atoms, mm_link_scale_factor, added_shells, shell_model)
	Assigns charges and radius to evaluate the MM electrostatic potential.
subroutine, public	print_qmmm_charges (mm_atom_index, mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, added_charges, added_shells, qmmm_section, nocompatibility, shell_model)
	Print info on charges generating the qmmm potential..
subroutine, public	print_qmmm_links (qmmm_section, qmmm_links)
	Print info on qm/mm links.
subroutine, public	qmmm_init_gaussian_type (qmmm_env_qm, para_env, mm_atom_chrg, qs_env, added_charges, added_shells, print_section, qmmm_section)
	...
subroutine, public	qmmm_init_potential (qmmm_env_qm, mm_cell, added_charges, added_shells, print_section)
	...
subroutine, public	qmmm_init_periodic_potential (qmmm_env_qm, qm_cell_small, mm_cell, para_env, qs_env, added_charges, added_shells, qmmm_periodic, print_section, mm_atom_chrg)
	...
subroutine, public	setup_qmmm_vars_qm (qmmm_section, qmmm_env, subsys_mm, qm_atom_type, qm_atom_index, mm_atom_index, qm_cell_small, qmmm_coupl_type, eps_mm_rspace, qmmm_link, para_env)
	...
subroutine, public	setup_qmmm_vars_mm (qmmm_section, qmmm_env, qm_atom_index, mm_link_atoms, mm_link_scale_factor, fist_scale_charge_link, qmmm_coupl_type, qmmm_link)
	...
subroutine, public	setup_qmmm_links (qmmm_section, qmmm_links, mm_el_pot_radius, mm_el_pot_radius_corr, mm_atom_index)
	this routine sets up all variables to treat qmmm links
subroutine, public	move_or_add_atoms (qmmm_section, move_mm_charges, add_mm_charges, mm_atom_chrg, mm_el_pot_radius, mm_el_pot_radius_corr, added_charges, mm_atom_index)
	this routine sets up all variables to treat qmmm links
subroutine, public	setup_origin_mm_cell (qmmm_section, qmmm_env, qm_cell_small, dr)
	this routine sets up the origin of the MM cell respect to the origin of the QM cell. The origin of the QM cell is assumed to be in (0.0,0.0,0.0)...
subroutine, public	print_image_charge_info (qmmm_env, qmmm_section)
	Print info on image charges.

Detailed Description

Initialize a QM/MM calculation.

History: 5.2004 created [fawzi]

Author: Fawzi Mohamed

Function/Subroutine Documentation

◆ assign_mm_charges_and_radius()

subroutine, public qmmm_init::assign_mm_charges_and_radius	(	type(cp_subsys_type), pointer	subsys,
		real(kind=dp), dimension(:), pointer	charges,
		real(dp), dimension(:), pointer	mm_atom_chrg,
		real(dp), dimension(:), pointer	mm_el_pot_radius,
		real(dp), dimension(:), pointer	mm_el_pot_radius_corr,
		integer, dimension(:), pointer	mm_atom_index,
		integer, dimension(:), pointer	mm_link_atoms,
		real(dp), dimension(:), pointer	mm_link_scale_factor,
		type(add_shell_type), optional, pointer	added_shells,
		logical	shell_model )

Assigns charges and radius to evaluate the MM electrostatic potential.

Parameters

subsys	the subsys containing the MM charges
charges	...
mm_atom_chrg	...
mm_el_pot_radius	...
mm_el_pot_radius_corr	...
mm_atom_index	...
mm_link_atoms	...
mm_link_scale_factor	...
added_shells	...
shell_model	...

History: 06.2004 created [tlaino]

Author: Teodoro Laino

Definition at line 111 of file qmmm_init.F.

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◆ print_qmmm_charges()

subroutine, public qmmm_init::print_qmmm_charges	(	integer, dimension(:), pointer	mm_atom_index,
		real(dp), dimension(:), pointer	mm_atom_chrg,
		real(dp), dimension(:), pointer	mm_el_pot_radius,
		real(dp), dimension(:), pointer	mm_el_pot_radius_corr,
		type(add_set_type), pointer	added_charges,
		type(add_shell_type), pointer	added_shells,
		type(section_vals_type), pointer	qmmm_section,
		logical, intent(in)	nocompatibility,
		logical, intent(in)	shell_model )

Print info on charges generating the qmmm potential..

Parameters

mm_atom_index	...
mm_atom_chrg	...
mm_el_pot_radius	...
mm_el_pot_radius_corr	...
added_charges	...
added_shells	...
qmmm_section	...
nocompatibility	...
shell_model	...

History: 01.2005 created [tlaino]

Author: Teodoro Laino

Definition at line 209 of file qmmm_init.F.

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◆ print_qmmm_links()

subroutine, public qmmm_init::print_qmmm_links	(	type(section_vals_type), pointer	qmmm_section,
		type(qmmm_links_type), pointer	qmmm_links )

Print info on qm/mm links.

Parameters

qmmm_section	...
qmmm_links	...

History: 01.2005 created [tlaino]

Author: Teodoro Laino

Definition at line 305 of file qmmm_init.F.

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◆ qmmm_init_gaussian_type()

subroutine, public qmmm_init::qmmm_init_gaussian_type	(	type(qmmm_env_qm_type), pointer	qmmm_env_qm,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:), pointer	mm_atom_chrg,
		type(qs_environment_type), pointer	qs_env,
		type(add_set_type), pointer	added_charges,
		type(add_shell_type), pointer	added_shells,
		type(section_vals_type), pointer	print_section,
		type(section_vals_type), pointer	qmmm_section )

...

Parameters

qmmm_env_qm	...
para_env	...
mm_atom_chrg	...
qs_env	...
added_charges	...
added_shells	...
print_section	...
qmmm_section	...

History: 1.2005 created [tlaino]

Author: Teodoro Laino

Definition at line 364 of file qmmm_init.F.

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◆ qmmm_init_potential()

subroutine, public qmmm_init::qmmm_init_potential	(	type(qmmm_env_qm_type), pointer	qmmm_env_qm,
		type(cell_type), pointer	mm_cell,
		type(add_set_type), pointer	added_charges,
		type(add_shell_type), pointer	added_shells,
		type(section_vals_type), pointer	print_section )

...

Parameters

qmmm_env_qm	...
mm_cell	...
added_charges	...
added_shells	...
print_section	...

History: 1.2005 created [tlaino]

Author: Teodoro Laino

Definition at line 464 of file qmmm_init.F.

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◆ qmmm_init_periodic_potential()

subroutine, public qmmm_init::qmmm_init_periodic_potential	(	type(qmmm_env_qm_type), pointer	qmmm_env_qm,
		type(cell_type), pointer	qm_cell_small,
		type(cell_type), pointer	mm_cell,
		type(mp_para_env_type), pointer	para_env,
		type(qs_environment_type), pointer	qs_env,
		type(add_set_type), pointer	added_charges,
		type(add_shell_type), pointer	added_shells,
		type(section_vals_type), pointer	qmmm_periodic,
		type(section_vals_type), pointer	print_section,
		real(kind=dp), dimension(:), pointer	mm_atom_chrg )

...

Parameters

qmmm_env_qm	...
qm_cell_small	...
mm_cell	...
para_env	...
qs_env	...
added_charges	...
added_shells	...
qmmm_periodic	...
print_section	...
mm_atom_chrg	...

History: 7.2005 created [tlaino]

Author: Teodoro Laino

Definition at line 520 of file qmmm_init.F.

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◆ setup_qmmm_vars_qm()

subroutine, public qmmm_init::setup_qmmm_vars_qm	(	type(section_vals_type), pointer	qmmm_section,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(cp_subsys_type), pointer	subsys_mm,
		character(len=default_string_length), dimension(:), pointer	qm_atom_type,
		integer, dimension(:), pointer	qm_atom_index,
		integer, dimension(:), pointer	mm_atom_index,
		type(cell_type), pointer	qm_cell_small,
		integer, intent(out)	qmmm_coupl_type,
		real(kind=dp), intent(out)	eps_mm_rspace,
		logical, intent(out)	qmmm_link,
		type(mp_para_env_type), pointer	para_env )

...

Parameters

qmmm_section	...
qmmm_env	...
subsys_mm	...
qm_atom_type	...
qm_atom_index	...
mm_atom_index	...
qm_cell_small	...
qmmm_coupl_type	...
eps_mm_rspace	...
qmmm_link	...
para_env	...

History: 11.2004 created [tlaino]

Author: Teodoro Laino

Definition at line 626 of file qmmm_init.F.

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◆ setup_qmmm_vars_mm()

subroutine, public qmmm_init::setup_qmmm_vars_mm	(	type(section_vals_type), pointer	qmmm_section,
		type(qmmm_env_mm_type), pointer	qmmm_env,
		integer, dimension(:), pointer	qm_atom_index,
		integer, dimension(:), pointer	mm_link_atoms,
		real(kind=dp), dimension(:), pointer	mm_link_scale_factor,
		real(kind=dp), dimension(:), pointer	fist_scale_charge_link,
		integer, intent(out)	qmmm_coupl_type,
		logical, intent(out)	qmmm_link )

...

Parameters

qmmm_section	...
qmmm_env	...
qm_atom_index	...
mm_link_atoms	...
mm_link_scale_factor	...
fist_scale_charge_link	...
qmmm_coupl_type	...
qmmm_link	...

History: 12.2004 created [tlaino]

Author: Teodoro Laino

Definition at line 843 of file qmmm_init.F.

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◆ setup_qmmm_links()

subroutine, public qmmm_init::setup_qmmm_links	(	type(section_vals_type), pointer	qmmm_section,
		type(qmmm_links_type), pointer	qmmm_links,
		real(kind=dp), dimension(:), pointer	mm_el_pot_radius,
		real(kind=dp), dimension(:), pointer	mm_el_pot_radius_corr,
		integer, dimension(:), pointer	mm_atom_index )

this routine sets up all variables to treat qmmm links

Parameters

qmmm_section	...
qmmm_links	...
mm_el_pot_radius	...
mm_el_pot_radius_corr	...
mm_atom_index	...

History: 12.2004 created [tlaino]

Author: Teodoro Laino

Definition at line 1110 of file qmmm_init.F.

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◆ move_or_add_atoms()

subroutine, public qmmm_init::move_or_add_atoms	(	type(section_vals_type), pointer	qmmm_section,
		logical, intent(out)	move_mm_charges,
		logical, intent(out)	add_mm_charges,
		real(kind=dp), dimension(:), pointer	mm_atom_chrg,
		real(kind=dp), dimension(:), pointer	mm_el_pot_radius,
		real(kind=dp), dimension(:), pointer	mm_el_pot_radius_corr,
		type(add_set_type), pointer	added_charges,
		integer, dimension(:), pointer	mm_atom_index )

this routine sets up all variables to treat qmmm links

Parameters

qmmm_section	...
move_mm_charges	...
add_mm_charges	...
mm_atom_chrg	...
mm_el_pot_radius	...
mm_el_pot_radius_corr	...
added_charges	...
mm_atom_index	...

History: 12.2004 created [tlaino]

Author: Teodoro Laino

Definition at line 1228 of file qmmm_init.F.

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◆ setup_origin_mm_cell()

subroutine, public qmmm_init::setup_origin_mm_cell	(	type(section_vals_type), pointer	qmmm_section,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(cell_type), pointer	qm_cell_small,
		real(kind=dp), dimension(3), intent(in)	dr )

this routine sets up the origin of the MM cell respect to the origin of the QM cell. The origin of the QM cell is assumed to be in (0.0,0.0,0.0)...

Parameters

qmmm_section	...
qmmm_env	...
qm_cell_small	...
dr	...

History: 02.2005 created [tlaino]

Author: Teodoro Laino

Definition at line 1407 of file qmmm_init.F.

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◆ print_image_charge_info()

subroutine, public qmmm_init::print_image_charge_info	(	type(qmmm_env_qm_type), pointer	qmmm_env,
		type(section_vals_type), pointer	qmmm_section )

Print info on image charges.

Parameters

qmmm_env	...
qmmm_section	...

History: 03.2012 created

Author: Dorothea Golze

Definition at line 1555 of file qmmm_init.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ assign_mm_charges_and_radius()

◆ print_qmmm_charges()

◆ print_qmmm_links()

◆ qmmm_init_gaussian_type()

◆ qmmm_init_potential()

◆ qmmm_init_periodic_potential()

◆ setup_qmmm_vars_qm()

◆ setup_qmmm_vars_mm()

◆ setup_qmmm_links()

◆ move_or_add_atoms()

◆ setup_origin_mm_cell()

◆ print_image_charge_info()