ICODE-ADC/lammps
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Switched to using q_scaled, keeping q as the real, unscaled charges

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Trung Nguyen
2022-12-09 23:34:49 -06:00
parent 9d962363a6
commit 86c2ae6dab
12 changed files with 59 additions and 69 deletions
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6
src/atom.cpp
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@ -214,7 +214,7 @@ Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
// DIELECTRIC package
area = ed = em = epsilon = curvature = q_unscaled = nullptr;
area = ed = em = epsilon = curvature = q_scaled = nullptr;
// end of customization section
// --------------------------------------------------------------------
@ -563,7 +563,7 @@ void Atom::peratom_create()
add_peratom("em",&em,DOUBLE,0);
add_peratom("epsilon",&epsilon,DOUBLE,0);
add_peratom("curvature",&curvature,DOUBLE,0);
add_peratom("q_unscaled",&q_unscaled,DOUBLE,0);
add_peratom("q_scaled",&q_scaled,DOUBLE,0);
// end of customization section
// --------------------------------------------------------------------
@ -2950,7 +2950,7 @@ void *Atom::extract(const char *name)
if (strcmp(name,"em") == 0) return (void *) em;
if (strcmp(name,"epsilon") == 0) return (void *) epsilon;
if (strcmp(name,"curvature") == 0) return (void *) curvature;
if (strcmp(name,"q_unscaled") == 0) return (void *) q_unscaled;
if (strcmp(name,"q_scaled") == 0) return (void *) q_scaled;
// end of customization section
// --------------------------------------------------------------------