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For Abdallah
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trex.org
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trex.org
@ -154,14 +154,14 @@ with the same name suffixed by ~_im~.
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** Periodic boundary calculations (pbc group)
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** Periodic boundary calculations (pbc group)
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A single $k$-point per TREXIO file can be stored. The $k$-point is
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A single k-point per TREXIO file can be stored. The k-point is
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defined in this group.
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defined in this group.
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#+NAME: pbc
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#+NAME: pbc
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| Variable | Type | Dimensions | Description |
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| Variable | Type | Dimensions | Description |
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|------------+---------+------------+-------------------------|
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|------------+---------+------------+-------------------------|
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| ~periodic~ | ~int~ | | ~1~: true or ~0~: false |
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| ~periodic~ | ~int~ | | ~1~: true or ~0~: false |
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| ~k_point~ | ~float~ | ~(3)~ | $k$-point sampling |
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| ~k_point~ | ~float~ | ~(3)~ | k-point sampling |
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#+CALL: json(data=pbc, title="pbc")
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#+CALL: json(data=pbc, title="pbc")
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@ -285,7 +285,7 @@ with the same name suffixed by ~_im~.
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\chi_j(r) = \exp \left( -i \mathbf{k}_j \mathbf{r} \right)
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\chi_j(r) = \exp \left( -i \mathbf{k}_j \mathbf{r} \right)
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\]
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\]
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The basis set is defined as the array of $k$-points in the
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The basis set is defined as the array of k-points in the
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reciprocal space, defined in the ~pbc~ group. The kinetic energy
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reciprocal space, defined in the ~pbc~ group. The kinetic energy
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cutoff ~e_cut~ is the only input data relevant to plane waves.
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cutoff ~e_cut~ is the only input data relevant to plane waves.
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@ -612,8 +612,7 @@ power = [
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\chi_i (\mathbf{r}) = \mathcal{N}_i\, P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r})
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\chi_i (\mathbf{r}) = \mathcal{N}_i\, P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r})
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\]
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\]
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where $i$ is the atomic orbital index,
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where $i$ is the atomic orbital index, $P$ refers to either the
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$P$ encodes for either the
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polynomials or the spherical harmonics, $\theta(i)$ returns the
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polynomials or the spherical harmonics, $\theta(i)$ returns the
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shell on which the AO is expanded, and $\eta(i)$ denotes which
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shell on which the AO is expanded, and $\eta(i)$ denotes which
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angular function is chosen.
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angular function is chosen.
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@ -1130,7 +1129,7 @@ power = [
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* Correlation factors
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* Correlation factors
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** Jastrow factor (jastrow group)
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** Jastrow factor (jastrow group)
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The Jastrow factor is an $N$-electron function to which the CI
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The Jastrow factor is an N-electron function to which the CI
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expansion is multiplied: $\Psi = \Phi \times \exp(J)$,
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expansion is multiplied: $\Psi = \Phi \times \exp(J)$,
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where
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where
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@ -1190,14 +1189,14 @@ power = [
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The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that
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The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that
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$J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero.
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$J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero.
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$f$ and $g$ are scaling function defined as
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$f$ and $g$ are scaling functions defined as
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\[
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\[
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f(r) = \frac{1-e^{-\kappa\, r}}{\kappa} \text{ and }
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f(r) = \frac{1-e^{-\kappa\, r}}{\kappa} \text{ and }
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g_\alpha(r) = e^{-\kappa_\alpha\, r}.
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g_\alpha(r) = e^{-\kappa_\alpha\, r}.
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\]
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\]
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*** mu
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*** Mu
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The "mu" Jastrow factor has only a single parameter $\mu$ for the
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The "mu" Jastrow factor has only a single parameter $\mu$ for the
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[[https://doi.org/10.1063/5.0044683][electron-electron term]]:
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[[https://doi.org/10.1063/5.0044683][electron-electron term]]:
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@ -1209,19 +1208,14 @@ power = [
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e^{-(\mu\,r_{ij})^2}
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e^{-(\mu\,r_{ij})^2}
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\]
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\]
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# It was then updated for frozen-core calculations by introducing a
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*** Mu with frozen core
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# set of electron-electron-nucleus terms with one parameter per nucleus:
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# \[
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# J_{\text{eeN}}(\mathbf{r}) =
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# \]
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*** Table of values
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*** Table of values
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#+name: jastrow
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#+name: jastrow
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| Variable | Type | Dimensions | Description |
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| Variable | Type | Dimensions | Description |
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|---------------+----------+---------------------+-----------------------------------------------------------------|
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|---------------+----------+---------------------+-----------------------------------------------------------------|
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| ~type~ | ~string~ | | Type of Jastrow factor: ~CHAMP~ or ~Mu~ |
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| ~type~ | ~string~ | | Type of Jastrow factor: ~CHAMP~, ~Mu~ or ~MuFC~ |
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| ~ee_num~ | ~dim~ | | Number of Electron-electron parameters |
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| ~ee_num~ | ~dim~ | | Number of Electron-electron parameters |
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| ~en_num~ | ~dim~ | | Number of Electron-nucleus parameters |
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| ~en_num~ | ~dim~ | | Number of Electron-nucleus parameters |
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| ~een_num~ | ~dim~ | | Number of Electron-electron-nucleus parameters |
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| ~een_num~ | ~dim~ | | Number of Electron-electron-nucleus parameters |
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