From dc4f506259a78da99941ab78c0da1d21c260f1ab Mon Sep 17 00:00:00 2001 From: Ionizing Date: Wed, 21 Sep 2022 21:02:01 +0800 Subject: [PATCH] [wavecar.rs] make constants consistent with VASP's. --- src/vasp_parsers/wavecar.rs | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/vasp_parsers/wavecar.rs b/src/vasp_parsers/wavecar.rs index bdd2546..23ca93f 100644 --- a/src/vasp_parsers/wavecar.rs +++ b/src/vasp_parsers/wavecar.rs @@ -56,11 +56,11 @@ use crate::{ // Constants -const PI: f64 = std::f64::consts::PI; +const PI: f64 = 3.141592653589793238; const PIx2: f64 = PI * 2.0; //const H_PLANCK: f64 = 6.6260755E-34; //const HBAR: f64 = H_PLANCK / PIx2; -const RY_TO_EV: f64 = 13.605693009; +const RY_TO_EV: f64 = 13.605826; const AU_TO_A: f64 = 0.529177249; const AU_TO_DEBYE: f64 = 2.541746; const HBAR2D2ME: f64 = RY_TO_EV * AU_TO_A * AU_TO_A;