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