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fixed ewald self-energy update and updated documentation

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This commit is contained in:
tc387
2022-01-27 16:48:22 -06:00
parent d51017ff50
commit e4fe0a37a1
2 changed files with 57 additions and 32 deletions
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14
src/MC/fix_charge_regulation.cpp
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@ -22,6 +22,7 @@
#include "atom.h"
#include "atom_vec.h"
#include "bond.h"
#include "citeme.h"
#include "comm.h"
#include "compute.h"
#include "dihedral.h"
@ -52,6 +53,16 @@ using namespace FixConst;
using namespace MathConst;
using namespace MathSpecial;
static const char cite_fix_charge_regulation[] =
"fix charge/regulation: \n\n"
"@Article{Curk22,\n"
" author = {T. Curk, J. Yuan, E. Luijten},\n"
" title = {Accelerated simulation method for charge regulation effects},\n"
" journal = {The Journal of Chemical Physics},\n"
" year = 2022,\n"
" volume = 156\n"
"}\n\n";
enum{CONSTANT,EQUAL}; // parsing input variables
// large energy value used to signal overlap
@ -68,6 +79,7 @@ FixChargeRegulation::FixChargeRegulation(LAMMPS *lmp, int narg, char **arg) :
c_pe(nullptr), random_equal(nullptr), random_unequal(nullptr),
idftemp(nullptr)
{
if (lmp->citeme) lmp->citeme->add(cite_fix_charge_regulation);
// Region restrictions not yet implemented ..
@ -646,6 +658,8 @@ void FixChargeRegulation::forward_ions() {
m1 = insert_particle(cation_type, +1, 0, dummyp);
m2 = insert_particle(anion_type, -1, 0, dummyp);
if (force->kspace) force->kspace->qsum_qsq();
if (force->pair->tail_flag) force->pair->reinit();
double energy_after = energy_full();
if (energy_after < MAXENERGYTEST &&
random_equal->uniform() < factor * exp(beta * (energy_before - energy_after))) {