qmmm_gpw_energy Module Reference

A collection of methods to treat the QM/MM electrostatic coupling. More...

Functions/Subroutines
subroutine, public	qmmm_el_coupling (qs_env, qmmm_env, mm_particles, mm_cell)
	Main Driver to compute the QM/MM Electrostatic Coupling.
subroutine, public	qmmm_elec_with_gaussian (qmmm_env, v_qmmm, mm_particles, aug_pools, cube_info, para_env, eps_mm_rspace, pw_pools, auxbas_grid, coarser_grid, interp_section, mm_cell)
	Compute the QM/MM electrostatic Interaction collocating the gaussian Electrostatic Potential.
subroutine, public	qmmm_elec_with_gaussian_lg (pgfs, cgrid, mm_charges, mm_atom_index, mm_particles, para_env, per_potentials, mm_cell, dommoqm, par_scheme, qmmm_spherical_cutoff, shells)
	Compute the QM/MM electrostatic Interaction collocating (1/R - Sum_NG Gaussians) on the coarser grid level in G-SPACE Long Range QM/MM Electrostatic Potential with Gaussian - Low Level PERIODIC BOUNDARY CONDITION VERSION.
subroutine, public	qmmm_elec_with_gaussian_lr (pgfs, grid, mm_charges, mm_atom_index, mm_particles, para_env, potentials, mm_cell, dommoqm, par_scheme, qmmm_spherical_cutoff, shells)
	Compute the QM/MM electrostatic Interaction collocating (1/R - Sum_NG Gaussians) on the coarser grid level. Long Range QM/MM Electrostatic Potential with Gaussian - Low Level.

Detailed Description

A collection of methods to treat the QM/MM electrostatic coupling.

History

5.2004 created [tlaino]

Author

Teodoro Laino

Function/Subroutine Documentation

qmmm_el_coupling()

subroutine, public qmmm_gpw_energy::qmmm_el_coupling	(	type(qs_environment_type), pointer	qs_env,
		type(qmmm_env_qm_type), pointer	qmmm_env,
		type(particle_type), dimension(:), pointer	mm_particles,
		type(cell_type), pointer	mm_cell
	)

Main Driver to compute the QM/MM Electrostatic Coupling.

Parameters

qs_env	...
qmmm_env	...
mm_particles	...
mm_cell	...

History

05.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 92 of file qmmm_gpw_energy.F.

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qmmm_elec_with_gaussian()

subroutine, public qmmm_gpw_energy::qmmm_elec_with_gaussian	(	type(qmmm_env_qm_type), pointer	qmmm_env,
		type(pw_r3d_rs_type), intent(in)	v_qmmm,
		type(particle_type), dimension(:), pointer	mm_particles,
		type(pw_pool_p_type), dimension(:), pointer	aug_pools,
		type(cube_info_type), dimension(:), pointer	cube_info,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), intent(in)	eps_mm_rspace,
		type(pw_pool_p_type), dimension(:), pointer	pw_pools,
		integer, intent(in)	auxbas_grid,
		integer, intent(in)	coarser_grid,
		type(section_vals_type), pointer	interp_section,
		type(cell_type), pointer	mm_cell
	)

Compute the QM/MM electrostatic Interaction collocating the gaussian Electrostatic Potential.

Parameters

qmmm_env	...
v_qmmm	...
mm_particles	...
aug_pools	...
cube_info	...
para_env	...
eps_mm_rspace	...
pw_pools	...
auxbas_grid	...
coarser_grid	...
interp_section	...
mm_cell	...

History

06.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 240 of file qmmm_gpw_energy.F.

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qmmm_elec_with_gaussian_lg()

subroutine, public qmmm_gpw_energy::qmmm_elec_with_gaussian_lg	(	type(qmmm_gaussian_p_type), dimension(:), pointer	pgfs,
		type(pw_r3d_rs_type), intent(in)	cgrid,
		real(kind=dp), dimension(:), pointer	mm_charges,
		integer, dimension(:), pointer	mm_atom_index,
		type(particle_type), dimension(:), pointer	mm_particles,
		type(mp_para_env_type), pointer	para_env,
		type(qmmm_per_pot_p_type), dimension(:), pointer	per_potentials,
		type(cell_type), pointer	mm_cell,
		real(kind=dp), dimension(3), intent(in)	dommoqm,
		integer, intent(in)	par_scheme,
		real(kind=dp), dimension(2), intent(in)	qmmm_spherical_cutoff,
		logical	shells
	)

Compute the QM/MM electrostatic Interaction collocating (1/R - Sum_NG Gaussians) on the coarser grid level in G-SPACE Long Range QM/MM Electrostatic Potential with Gaussian - Low Level PERIODIC BOUNDARY CONDITION VERSION.

Parameters

pgfs	...
cgrid	...
mm_charges	...
mm_atom_index	...
mm_particles	...
para_env	...
per_potentials	...
mm_cell	...
dOmmOqm	...
par_scheme	...
qmmm_spherical_cutoff	...
shells	...

History

07.2004 created [tlaino]

Author

Teodoro Laino

Note

This version includes the explicit code of Eval_Interp_Spl3_pbc in order to achieve better performance

Definition at line 529 of file qmmm_gpw_energy.F.

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qmmm_elec_with_gaussian_lr()

subroutine, public qmmm_gpw_energy::qmmm_elec_with_gaussian_lr	(	type(qmmm_gaussian_p_type), dimension(:), pointer	pgfs,
		type(pw_r3d_rs_type), intent(in)	grid,
		real(kind=dp), dimension(:), pointer	mm_charges,
		integer, dimension(:), pointer	mm_atom_index,
		type(particle_type), dimension(:), pointer	mm_particles,
		type(mp_para_env_type), pointer	para_env,
		type(qmmm_pot_p_type), dimension(:), pointer	potentials,
		type(cell_type), pointer	mm_cell,
		real(kind=dp), dimension(3), intent(in)	dommoqm,
		integer, intent(in)	par_scheme,
		real(kind=dp), dimension(2), intent(in)	qmmm_spherical_cutoff,
		logical	shells
	)

Compute the QM/MM electrostatic Interaction collocating (1/R - Sum_NG Gaussians) on the coarser grid level. Long Range QM/MM Electrostatic Potential with Gaussian - Low Level.

Parameters

pgfs	...
grid	...
mm_charges	...
mm_atom_index	...
mm_particles	...
para_env	...
potentials	...
mm_cell	...
dOmmOqm	...
par_scheme	...
qmmm_spherical_cutoff	...
shells	...

History

07.2004 created [tlaino]

Author

Teodoro Laino

Definition at line 754 of file qmmm_gpw_energy.F.

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