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fix typos in the ECP

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q-posev 2021-10-25 12:17:15 +02:00
parent b535ffc8b2
commit ca81d94be6
1 changed files with 3 additions and 3 deletions
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@ -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 } 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 #+NAME: ecp
| Variable | Type | Dimensions | Description | | 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. *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~. 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. 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 | | ~prim_num~ | ~dim~ | | Total number of primitives |
| ~shell_num~ | ~dim~ | | Total number of shells | | ~shell_num~ | ~dim~ | | Total number of shells |
| ~nucleus_index~ | ~index~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and atomic indices | | ~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_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 | | ~shell_index~ | ~index~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index |
| ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) | | ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) |