cp_ddapc_forces Module Reference

Density Derived atomic point charges from a QM calculation (see J. Chem. Phys. Vol. 103 pp. 7422-7428) More...

Functions/Subroutines
recursive subroutine, public	ewald_ddapc_force (qs_env, coeff, apply_qmmm_periodic, factor, multipole_section, cell, particle_set, radii, dq, charges)
	Evaluates the Ewald term E2 and E3 energy term for the decoupling/coupling of periodic images. More...
subroutine, public	reset_ch_pulay (qs_env)
	Evaluation of the pulay forces due to the fitted charge density. More...
subroutine, public	evaluate_restraint_functional (ddapc_restraint_control, n_gauss, uv, charges, energy_res)
	computes energy and derivatives given a set of charges More...
subroutine, public	restraint_functional_force (qs_env, ddapc_restraint_control, dq, charges, n_gauss, particle_set)
	computes derivatives for DDAPC restraint More...
subroutine, public	solvation_ddapc_force (qs_env, solvation_section, particle_set, radii, dq, charges)
	Evaluates the electrostatic potential due to a simple solvation model Spherical cavity in a dieletric medium. More...

Detailed Description

Density Derived atomic point charges from a QM calculation (see J. Chem. Phys. Vol. 103 pp. 7422-7428)

History

08.2005 created [tlaino]

Author

Teodoro Laino

Function/Subroutine Documentation

ewald_ddapc_force()

recursive subroutine, public cp_ddapc_forces::ewald_ddapc_force	(	type(qs_environment_type), pointer	qs_env,
		type(pw_r3d_rs_type), intent(in), pointer	coeff,
		logical, intent(in)	apply_qmmm_periodic,
		real(kind=dp), intent(in)	factor,
		type(section_vals_type), pointer	multipole_section,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:), pointer	radii,
		real(kind=dp), dimension(:, :, :), optional, pointer	dq,
		real(kind=dp), dimension(:), optional, pointer	charges
	)

Evaluates the Ewald term E2 and E3 energy term for the decoupling/coupling of periodic images.

Parameters

qs_env	...
coeff	...
apply_qmmm_periodic	...
factor	...
multipole_section	...
cell	...
particle_set	...
radii	...
dq	...
charges	...

History

08.2005 created [tlaino]

Author

Teodoro Laino

Definition at line 74 of file cp_ddapc_forces.F.

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reset_ch_pulay()

subroutine, public cp_ddapc_forces::reset_ch_pulay

(

type(qs_environment_type), pointer

qs_env

)

Evaluation of the pulay forces due to the fitted charge density.

Parameters

qs_env

...

History

08.2005 created [tlaino]

Author

Teodoro Laino

Definition at line 297 of file cp_ddapc_forces.F.

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evaluate_restraint_functional()

subroutine, public cp_ddapc_forces::evaluate_restraint_functional	(	type(ddapc_restraint_type), intent(inout)	ddapc_restraint_control,
		integer, intent(in)	n_gauss,
		real(kind=dp), dimension(:)	uv,
		real(kind=dp), dimension(:), pointer	charges,
		real(kind=dp), intent(inout)	energy_res
	)

computes energy and derivatives given a set of charges

Parameters

ddapc_restraint_control	...
n_gauss	...
uv	derivate of energy wrt the corresponding charge entry
charges	current value of the charges (one number for each gaussian used)
energy_res	energy due to the restraint

History

02.2006 [Joost VandeVondele] modified [Teo]

Note

should be easy to adapt for other specialized cases

Definition at line 328 of file cp_ddapc_forces.F.

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restraint_functional_force()

subroutine, public cp_ddapc_forces::restraint_functional_force	(	type(qs_environment_type), pointer	qs_env,
		type(ddapc_restraint_type), intent(inout)	ddapc_restraint_control,
		real(kind=dp), dimension(:, :, :), pointer	dq,
		real(kind=dp), dimension(:), pointer	charges,
		integer, intent(in)	n_gauss,
		type(particle_type), dimension(:), pointer	particle_set
	)

computes derivatives for DDAPC restraint

Parameters

qs_env	...
ddapc_restraint_control	...
dq	...
charges	...
n_gauss	...
particle_set	...

History

02.2006 [Joost VandeVondele] modified [Teo]

Note

should be easy to adapt for other specialized cases

Definition at line 388 of file cp_ddapc_forces.F.

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solvation_ddapc_force()

subroutine, public cp_ddapc_forces::solvation_ddapc_force	(	type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	solvation_section,
		type(particle_type), dimension(:), pointer	particle_set,
		real(kind=dp), dimension(:), pointer	radii,
		real(kind=dp), dimension(:, :, :), optional, pointer	dq,
		real(kind=dp), dimension(:), optional, pointer	charges
	)

Evaluates the electrostatic potential due to a simple solvation model Spherical cavity in a dieletric medium.

Parameters

qs_env	...
solvation_section	...
particle_set	...
radii	...
dq	...
charges	...

History

08.2006 created [tlaino]

Author

Teodoro Laino

Definition at line 456 of file cp_ddapc_forces.F.

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