diff --git a/trex.org b/trex.org index 5ed835d..e07267b 100644 --- a/trex.org +++ b/trex.org @@ -138,7 +138,7 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an e^{-\alpha_{A q \ell} |\mathbf{r}-\mathbf{R}_{A}|^2 } \] - See http://dx.doi.org/10.1063/1.4984046 or https://doi.org/10.1063/1.5121006for more info. + See http://dx.doi.org/10.1063/1.4984046 or https://doi.org/10.1063/1.5121006 for more info. #+NAME: ecp | Variable | Type | Dimensions | Description | @@ -162,7 +162,7 @@ ECP that replaces the core electrons. *Note for developers*: avoid having variables with similar prefix in their name. -HDF5 back end might cause issues due to the way `find_dataset` function works. +HDF5 back end might cause issues due to the way ~find_dataset~ function works. For example, in the ECP group we use ~max_ang_mom~ and not ~ang_mom_max~. The latter causes issues when written before ~ang_mom~ in the TREXIO file. @@ -287,7 +287,7 @@ power = [ | ~prim_num~ | ~dim~ | | Total number of primitives | | ~shell_num~ | ~dim~ | | Total number of shells | | ~nucleus_index~ | ~index~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and atomic indices | - | ~ang_mom~ | ~int~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and angular momenta | + | ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and angular momenta | | ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of each shell ($\mathcal{N}_s$) | | ~shell_index~ | ~index~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index | | ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) |