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Allow NULL for eta in fix electrode

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This commit is contained in:
Ludwig Ahrens-Iwers
2024-06-26 12:08:45 +02:00
committed by Robert Meißner
parent 37f3233040
commit 4bb71195aa
4 changed files with 12 additions and 11 deletions
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2
doc/src/fix_electrode.rst
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@ -38,7 +38,7 @@ Syntax
*electrode/thermo* args = potential eta *temp* values *electrode/thermo* args = potential eta *temp* values
potential = electrode potential potential = electrode potential
charge = electrode charge charge = electrode charge
eta = reciprocal width of electrode charge smearing eta = reciprocal width of electrode charge smearing (can be NULL if eta keyword is used)
*temp* values = T_v tau_v rng_v *temp* values = T_v tau_v rng_v
T_v = temperature of thermo-potentiostat T_v = temperature of thermo-potentiostat
tau_v = time constant of thermo-potentiostat tau_v = time constant of thermo-potentiostat

2
examples/PACKAGES/electrode/madelung/in.eta_cg
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@ -8,7 +8,7 @@ thermo_style custom step pe c_qbot c_qtop
fix feta all property/atom d_eta ghost on fix feta all property/atom d_eta ghost on
set group bot d_eta 0.5 set group bot d_eta 0.5
set group top d_eta 3.0 set group top d_eta 3.0
fix conp bot electrode/conp 0 2 couple top 1 symm on eta d_eta algo cg 1e-6 fix conp bot electrode/conp 0 NULL couple top 1 symm on eta d_eta algo cg 1e-6
run 0 run 0

2
examples/PACKAGES/electrode/madelung/in.eta_mix
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@ -8,7 +8,7 @@ thermo_style custom step pe c_qbot c_qtop
fix feta all property/atom d_eta ghost on fix feta all property/atom d_eta ghost on
set group bot d_eta 0.5 set group bot d_eta 0.5
set group top d_eta 3.0 set group top d_eta 3.0
fix conp bot electrode/conp 0 2 couple top 1 symm on eta d_eta write_inv inv.csv write_vec vec.csv fix conp bot electrode/conp 0 NULL couple top 1 symm on eta d_eta write_inv inv.csv write_vec vec.csv
run 0 run 0

17
src/ELECTRODE/fix_electrode_conp.cpp
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@ -126,7 +126,8 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
} else } else
group_psi_const[0] = utils::numeric(FLERR, arg[3], false, lmp); group_psi_const[0] = utils::numeric(FLERR, arg[3], false, lmp);
char *eta_str = arg[4]; char *eta_str = arg[4];
eta = utils::numeric(FLERR, eta_str, false, lmp); bool etanull = (strcmp(eta_str, "NULL") == 0);
if (!etanull) eta = utils::numeric(FLERR, eta_str, false, lmp);
int iarg = 5; int iarg = 5;
while (iarg < narg) { while (iarg < narg) {
if ((strcmp(arg[iarg], "couple") == 0)) { if ((strcmp(arg[iarg], "couple") == 0)) {
@ -217,7 +218,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
qtotal_var_style = VarStyle::CONST; qtotal_var_style = VarStyle::CONST;
} }
} else if ((strcmp(arg[iarg], "eta") == 0)) { } else if ((strcmp(arg[iarg], "eta") == 0)) {
if (iarg + 2 > narg) error->all(FLERR, "Need two arguments after eta command"); if (iarg + 2 > narg) error->all(FLERR, "Need one argument after eta command");
etaflag = true; etaflag = true;
int is_double, cols, ghost; int is_double, cols, ghost;
eta_index = atom->find_custom_ghost(arg[++iarg] + 2, is_double, cols, ghost); eta_index = atom->find_custom_ghost(arg[++iarg] + 2, is_double, cols, ghost);
@ -243,6 +244,7 @@ FixElectrodeConp::FixElectrodeConp(LAMMPS *lmp, int narg, char **arg) :
if (qtotal_var_style != VarStyle::UNSET) { if (qtotal_var_style != VarStyle::UNSET) {
if (symm) error->all(FLERR, "{} cannot use qtotal keyword with symm on", this->style); if (symm) error->all(FLERR, "{} cannot use qtotal keyword with symm on", this->style);
} }
if (etanull && !etaflag) error->all(FLERR, "If eta is NULL the eta keyword must be used");
// computatonal potential // computatonal potential
group_psi = std::vector<double>(groups.size()); group_psi = std::vector<double>(groups.size());
@ -430,12 +432,11 @@ void FixElectrodeConp::init()
} }
if (comm->me == 0) if (comm->me == 0)
for (char *fix_id : integrate_ids) for (char *fix_id : integrate_ids)
error->warning( error->warning(FLERR,
FLERR, "Electrode atoms are integrated by fix {}, but fix electrode is using a "
"Electrode atoms are integrated by fix {}, but fix electrode is using a matrix method. " "matrix method. For mobile electrodes use the conjugate gradient algorithm "
"For " "without matrix ('algo cg').",
"mobile electrodes use the conjugate gradient algorithm without matrix ('algo cg').", fix_id);
fix_id);
} }
// check for package intel // check for package intel