Self-consistent continuum solvation (SCCS) model implementation. More...

Functions/Subroutines
subroutine, public	sccs (qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs, h_stress)
	Self-consistent continuum solvation (SCCS) model implementation. More...

subroutine, public	print_sccs_results (energy, sccs_control, output_unit)
	Print SCCS results. More...

Detailed Description

Self-consistent continuum solvation (SCCS) model implementation.

Literature:

J.-L. Fattebert and F. Gygi, Density functional theory for efficient ab initio molecular dynamics simulations in solution, J. Comput. Chem. 23, 662-666 (2002)
O. Andreussi, I. Dabo, and N. Marzari, Revised self-consistent continuum solvation in electronic-structure calculations, J. Chem. Phys. 136, 064102-20 (2012)

History:

Creation (10.10.2013,MK)
Derivatives using finite differences (26.11.2013,MK)
Cube file dump of the dielectric function (19.12.2013,MK)
Cube file dump of the polarisation potential (20.12.2013,MK)
Calculation of volume and surface of the cavity (21.12.2013,MK)
Functional derivative of the cavitation energy (28.12.2013,MK)
Update printout (11.11.2022,MK)

Function/Subroutine Documentation

subroutine, public qs_sccs::sccs	(	type(qs_environment_type), pointer	qs_env,
		type(pw_c1d_gs_type), intent(inout)	rho_tot_gspace,
		type(pw_c1d_gs_type), intent(inout)	v_hartree_gspace,
		type(pw_r3d_rs_type), intent(inout)	v_sccs,
		real(kind=dp), dimension(3, 3), intent(out), optional	h_stress
	)

Self-consistent continuum solvation (SCCS) model implementation.

Parameters

History:

Definition at line 121 of file qs_sccs.F.

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subroutine, public qs_sccs::print_sccs_results	(	type(qs_energy_type), pointer	energy,
		type(sccs_control_type), pointer	sccs_control,
		integer, intent(in)	output_unit
	)

Print SCCS results.

Parameters

History:

Definition at line 1211 of file qs_sccs.F.

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