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commit
f2a476eff8
18
trex.org
18
trex.org
@ -332,6 +332,20 @@
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kinetic energy cutoff ~e_cut~ is the only input data relevant to
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kinetic energy cutoff ~e_cut~ is the only input data relevant to
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plane waves.
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plane waves.
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*** Oscillating orbitals
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Basis functions can be made oscillating as
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\[
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R_s(\mathbf{r}) = \mathcal{N}_s \vert\mathbf{r}-\mathbf{R}_A\vert^{n_s}
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\sum_{k=1}^{N_{\text{prim}}} a_{ks}\, f_{ks}(\gamma_{ks},p)\,
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\exp \left( - \gamma_{ks}
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\vert \mathbf{r}-\mathbf{R}_A \vert ^p \right)\, \cos \left( \beta_{ks} \vert \mathbf{r}-\mathbf{R}_A \vert ^q \right)
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\]
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Oscillation kind can be:
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- ~Cos1~ for $q=1$
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- ~Cos2~ for $q=2$
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*** Data definitions
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*** Data definitions
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#+NAME: basis
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#+NAME: basis
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@ -350,7 +364,11 @@
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| ~nao_grid_size~ | ~dim~ | ~[basis.shell_num]~ | ~(basis.shell_num)~ | Number of data points per numerical orbital |
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| ~nao_grid_size~ | ~dim~ | ~[basis.shell_num]~ | ~(basis.shell_num)~ | Number of data points per numerical orbital |
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| ~shell_index~ | ~index~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index |
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| ~shell_index~ | ~index~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index |
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| ~exponent~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) |
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| ~exponent~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) |
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| ~exponent_im~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Imaginary part of the exponents of the primitives ($\gamma_{ks}$) |
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| ~coefficient~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) |
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| ~coefficient~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) |
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| ~coefficient_im~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Imaginary part of the coefficients of the primitives ($a_{ks}$) |
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| ~oscillation_arg~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Additional argument to have oscillating orbitals ($\beta_{ks}$) |
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| ~oscillation_kind~ | ~str~ | | | Kind of Oscillating function:"Cos1" or "Cos2" |
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| ~prim_factor~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Normalization coefficients for the primitives ($f_{ks}$) |
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| ~prim_factor~ | ~float~ | ~[basis.prim_num]~ | ~(basis.prim_num)~ | Normalization coefficients for the primitives ($f_{ks}$) |
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| ~e_cut~ | ~float~ | | | Energy cut-off for plane-wave calculations |
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| ~e_cut~ | ~float~ | | | Energy cut-off for plane-wave calculations |
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| ~nao_grid_radius~ | ~float~ | ~[basis.nao_grid_num]~ | ~(basis.nao_grid_num)~ | Radii of grid points for numerical orbitals |
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| ~nao_grid_radius~ | ~float~ | ~[basis.nao_grid_num]~ | ~(basis.nao_grid_num)~ | Radii of grid points for numerical orbitals |
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