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Merge pull request #148 from TREX-CoE/osc

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Add oscillating orbitals
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Evgeny Posenitskiy 2024-05-14 15:53:40 +02:00 committed by GitHub
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@ -332,6 +332,20 @@
kinetic energy cutoff ~e_cut~ is the only input data relevant to
plane waves.
*** Oscillating orbitals
Basis functions can be made oscillating as
\[
R_s(\mathbf{r}) = \mathcal{N}_s \vert\mathbf{r}-\mathbf{R}_A\vert^{n_s}
\sum_{k=1}^{N_{\text{prim}}} a_{ks}\, f_{ks}(\gamma_{ks},p)\,
\exp \left( - \gamma_{ks}
\vert \mathbf{r}-\mathbf{R}_A \vert ^p \right)\, \cos \left( \beta_{ks} \vert \mathbf{r}-\mathbf{R}_A \vert ^q \right)
\]
Oscillation kind can be:
- ~Cos1~ for $q=1$
- ~Cos2~ for $q=2$
*** Data definitions
#+NAME: basis
@ -350,7 +364,11 @@
| ~nao_grid_size~ | ~dim~ | ~[basis.shell_num]~ | ~(basis.shell_num)~ | Number of data points per numerical orbital |
| ~shell_index~ | ~index~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index |
| ~exponent~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) |
| ~exponent_im~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Imaginary part of the exponents of the primitives ($\gamma_{ks}$) |
| ~coefficient~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) |
| ~coefficient_im~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Imaginary part of the coefficients of the primitives ($a_{ks}$) |
| ~oscillation_arg~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Additional argument to have oscillating orbitals ($\beta_{ks}$) |
| ~oscillation_kind~ | ~str~ | | | Kind of Oscillating function:"Cos1" or "Cos2" |
| ~prim_factor~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Normalization coefficients for the primitives ($f_{ks}$) |
| ~e_cut~ | ~float~ | | | Energy cut-off for plane-wave calculations |
| ~nao_grid_radius~ | ~float~ | ~[basis.nao_grid_num]~ | ~(basis.nao_grid_num)~ | Radii of grid points for numerical orbitals |