From c5516b0afb3d1923d263f58c76c6398b46e4a11d Mon Sep 17 00:00:00 2001 From: joguenzl Date: Thu, 25 May 2023 13:01:24 +0200 Subject: [PATCH] Fix upper vs. lower case --- trex.org | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/trex.org b/trex.org index c7014f3..84a7b69 100644 --- a/trex.org +++ b/trex.org @@ -273,7 +273,7 @@ What kind of spline is used can be provided in the ~interpolator_kind~ field. For example, FHI-aims uses a cubic spline, so the ~interpolator_kind~ is - \"polynomial\" and the ~interp_coeff_cnt~ is $4$. In this case, the first + \"Polynomial\" and the ~interp_coeff_cnt~ is $4$. In this case, the first interpolation coefficient per data point is the absolute term, the second is for the linear term etc. The interpolation coefficients for the wave function are given in the @@ -333,7 +333,7 @@ | ~numgrid_phi~ | ~float~ | ~(basis.numgrid_num)~ | Wave function values for numerical orbitals | | | ~numgrid_grad~ | ~float~ | ~(basis.numgrid_num)~ | Radial gradient of numerical orbitals | | | ~numgrid_lap~ | ~float~ | ~(basis.numgrid_num)~ | Laplacian of numerical orbitals | | - | ~interpolator_kind~ | ~str~ | | Kind of spline, e.g. "polynomial" | | + | ~interpolator_kind~ | ~str~ | | Kind of spline, e.g. "Polynomial" | | | ~interpolator_phi~ | ~float~ | ~(basis.interp_coeff_cnt,basis.numgrid_num)~ | Coefficients for numerical orbital interpolation function | | | ~interpolator_grad~ | ~float~ | ~(basis.interp_coeff_cnt,basis.numgrid_num)~ | Coefficients for numerical orbital gradient interpolation function | | | ~interpolator_lap~ | ~float~ | ~(basis.interp_coeff_cnt,basis.numgrid_num)~ | Coefficients for numerical orbital laplacian interpolation function | |