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Fix regression, comment style and citation

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jngrad committed May 14, 2019
1 parent a57803a commit 465872be41a1b2598fa21528565bbfa1797b8225
Showing with 28 additions and 30 deletions.
  1. +28 −30 src/core/electrostatics_magnetostatics/icc.hpp
@@ -18,37 +18,35 @@
You should have received a copy of the GNU General Public License
along with this program. If not, see <http://www.gnu.org/licenses/>.
*/
//

/** \file
ICCP3M is a method that allows to take into account the influence
of arbitrarily shaped dielectric interfaces. The dielectric
properties of a dielectric medium in the bulk of the simulation
box are taken into account by reproducing the jump in the electric
field at the inface with charge surface segments. The charge
density of the surface segments have to be determined
self-consistently using an iterative scheme. It can at presently
- despite its name - be used with P3M, ELCP3M, MMM2D and MMM1D.
For details see:<br> S. Tyagi, M. Suzen, M. Sega, C. Holm,
M. Barbosa: A linear-scaling method for computing induced charges
on arbitrary dielectric boundaries in large system simulations
(Preprint)
To set up ICCP3M first the dielectric boundary has to be modelled
by espresso particles 0..n where n has to be passed as a parameter
to ICCP3M. This is still a bit inconvenient, as it forces the user
to reserve the first n particle ids to wall charges, but as the
other parts of espresso do not suffer from a limitation like this,
it can be tolerated.
For the determination of the induced charges only the forces
acting on the induced charges has to be determined. As P3M and the
other coulomb solvers calculate all mutual forces, the force
calculation was modified to avoid the calculation of the short
range part of the source-source force calculation. For different
particle data organisation schemes this is performed differently.
*/
*
* ICCP3M is a method that allows to take into account the influence
* of arbitrarily shaped dielectric interfaces. The dielectric
* properties of a dielectric medium in the bulk of the simulation
* box are taken into account by reproducing the jump in the electric
* field at the inface with charge surface segments. The charge
* density of the surface segments have to be determined
* self-consistently using an iterative scheme. It can at presently
* - despite its name - be used with P3M, ELCP3M, MMM2D and MMM1D. For
* details see: S. Tyagi, M. Suzen, M. Sega, M. Barbosa, S. S. Kantorovich,
* C. Holm: An iterative, fast, linear-scaling method for computing induced
* charges on arbitrary dielectric boundaries, J. Chem. Phys. 2010, 132,
* p. 154112, doi:10.1063/1.3376011
*
* To set up ICCP3M first the dielectric boundary has to be modelled
* by espresso particles 0..n where n has to be passed as a parameter
* to ICCP3M. This is still a bit inconvenient, as it forces the user
* to reserve the first n particle ids to wall charges, but as the
* other parts of espresso do not suffer from a limitation like this,
* it can be tolerated.
*
* For the determination of the induced charges only the forces
* acting on the induced charges has to be determined. As P3M and the
* other Coulomb solvers calculate all mutual forces, the force
* calculation was modified to avoid the calculation of the short
* range part of the source-source force calculation. For different
* particle data organisation schemes this is performed differently.
*/

#ifndef CORE_ICCP3M_HPP
#define CORE_ICCP3M_HPP

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