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Fixed equation

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This commit is contained in:
Anthony Scemama 2021-09-15 15:03:20 +02:00
parent 6e2f5d2901
commit 55595f43cd
1 changed files with 11 additions and 8 deletions
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@ -121,7 +121,10 @@ arrays are 0-based. Hence, we introduce the ~index~ type which is an
The functions $V_{A\ell}$ are parameterized as:
\[
V_{A \ell}(\mathbf{r}) = \sum_{q=1}^{N_{q \ell}} \beta_{A q \ell}\, |\mathbf{r}-\mathbf{R}_A}|^{n_{A q \ell}}\, e^{-\alpha_{A q \ell} |\mathbf{r}-\mathbf{R}_A|^2}}
V_{A \ell}(\mathbf{r}) =
\sum_{q=1}^{N_{q \ell}}
\beta_{A q \ell}\, |\mathbf{r}-\mathbf{R}_{A}|^{n_{A q \ell}}\,
e^{-\alpha_{A q \ell} |\mathbf{r}-\mathbf{R}_A|^2 }}
\]
See http://dx.doi.org/10.1063/1.4984046 for more info.
@ -447,14 +450,14 @@ prim_factor =
* Molecular orbitals (mo group)
#+NAME: mo
| Variable | Type | Dimensions | Description |
|---------------+---------+--------------------+-----------------------------------------------------------------------|
| Variable | Type | Dimensions | Description |
|---------------+---------+--------------------+--------------------------------------------------------------------------|
| ~type~ | ~str~ | | Free text to identify the set of MOs (HF, Natural, Local, CASSCF, /etc/) |
| ~num~ | ~int~ | | Number of MOs |
| ~coefficient~ | ~float~ | ~(ao.num, mo.num)~ | MO coefficients |
| ~class~ | ~str~ | ~(mo.num)~ | Choose among: Core, Inactive, Active, Virtual, Deleted |
| ~symmetry~ | ~str~ | ~(mo.num)~ | Symmetry in the point group |
| ~occupation~ | ~float~ | ~(mo.num)~ | Occupation number |
| ~num~ | ~int~ | | Number of MOs |
| ~coefficient~ | ~float~ | ~(ao.num, mo.num)~ | MO coefficients |
| ~class~ | ~str~ | ~(mo.num)~ | Choose among: Core, Inactive, Active, Virtual, Deleted |
| ~symmetry~ | ~str~ | ~(mo.num)~ | Symmetry in the point group |
| ~occupation~ | ~float~ | ~(mo.num)~ | Occupation number |
#+CALL: json(data=mo, title="mo")