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Added prim_factor

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Anthony Scemama 2021-05-25 00:01:29 +02:00
parent 1618441112
commit 331e3d64fd
2 changed files with 55 additions and 44 deletions
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2
trex.json
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@ -39,10 +39,10 @@
"basis": { "basis": {
"type" : [ "str" , [] ] "type" : [ "str" , [] ]
, "shell_num" : [ "int" , [] ] , "shell_num" : [ "int" , [] ]
, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
, "shell_center" : [ "int" , [ "basis.shell_num" ] ] , "shell_center" : [ "int" , [ "basis.shell_num" ] ]
, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ] , "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
, "shell_prim_num" : [ "int" , [ "basis.shell_num" ] ] , "shell_prim_num" : [ "int" , [ "basis.shell_num" ] ]
, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
, "prim_index" : [ "int" , [ "basis.shell_num" ] ] , "prim_index" : [ "int" , [ "basis.shell_num" ] ]
, "prim_num" : [ "int" , [] ] , "prim_num" : [ "int" , [] ]
, "exponent" : [ "float", [ "basis.prim_num" ] ] , "exponent" : [ "float", [ "basis.prim_num" ] ]

37
trex.org
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@ -169,31 +169,41 @@ written in C.
parameterized by exponents $\gamma_{ks}$ and coefficients $a_{ks}$: parameterized by exponents $\gamma_{ks}$ and coefficients $a_{ks}$:
\[ \[
R_s(\mathbf{r}) = \mathcal{N}_s \vert\mathbf{r}-\mathbf{R}_A\vert^{n_s} R_s(\mathbf{r}) = \mathcal{N}_s \vert\mathbf{r}-\mathbf{R}_A\vert^{n_s}
\sum_{k=1}^{N_{\text{prim}}} a_{ks} \sum_{k=1}^{N_{\text{prim}}} a_{ks}\, f_{ks}(\gamma_{ks},p)\,
\exp \left( - \gamma_{ks} \exp \left( - \gamma_{ks}
\vert \mathbf{r}-\mathbf{R}_A \vert ^p \right). \vert \mathbf{r}-\mathbf{R}_A \vert ^p \right).
\] \]
In the case of Gaussian functions, $n_s$ is always zero. The In the case of Gaussian functions, $n_s$ is always zero.
normalization factor $\mathcal{N}_s$ ensures that all the functions
of the shell are normalized to unity. As this normalization requires Different codes normalize functions at different levels. Computing
the ability to compute overlap integrals, the normalization factors normalization factors requires the ability to compute overlap
should be written in the file to ensure that the file is integrals, so the normalization factors should be written in the
self-contained and does not require the client program to have the file to ensure that the file is self-contained and does not need the
ability to compute such integrals. client program to have the ability to compute such integrals.
Some codes assume that the contraction coefficients are for a linear
combination of /normalized/ primitives. This implies that a normalization
constant for the primitive $ks$ needs to be computed and stored. If
this normalization factor is not required, set $f_{ks}$ to one.
Some codes assume that the basis function are normalized. This
implies the computation of an extra normalization factor, $\mathcal{N}_s$.
If the the basis function is not normalized, set $\mathcal{N}_s=1$.
#+NAME: basis #+NAME: basis
| ~type~ | ~str~ | | Type of basis set: "Gaussian" or "Slater" | | ~type~ | ~str~ | | Type of basis set: "Gaussian" or "Slater" |
| ~shell_num~ | ~int~ | | Total Number of shells | | ~shell_num~ | ~int~ | | Total Number of shells |
| ~shell_center~ | ~int~ | ~(basis.shell_num)~ | Nucleus on which the shell is centered | | ~shell_center~ | ~int~ | ~(basis.shell_num)~ | Nucleus on which the shell is centered ($A$) |
| ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | Angular momentum ~0:S, 1:P, 2:D, ...~ | | ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | Angular momentum ~0:S, 1:P, 2:D, ...~ |
| ~shell_prim_num~ | ~int~ | ~(basis.shell_num)~ | Number of primitives in the shell | | ~shell_prim_num~ | ~int~ | ~(basis.shell_num)~ | Number of primitives in the shell ($N_{\text{prim}}$) |
| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of the shell | | ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of the shell ($\mathcal{N}_s$) |
| ~prim_index~ | ~int~ | ~(basis.shell_num)~ | Index of the first primitive in the complete list | | ~prim_index~ | ~int~ | ~(basis.shell_num)~ | Index of the first primitive in the complete list |
| ~prim_num~ | ~int~ | | Total number of primitives | | ~prim_num~ | ~int~ | | Total number of primitives |
| ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives | | ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}) |
| ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives | | ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) |
| ~prim_factor~ | ~float~ | ~(basis.prim_num)~ | Normalization coefficients for the primitives ($f_{ks}$) |
#+CALL: json(data=basis, title="basis") #+CALL: json(data=basis, title="basis")
@ -211,6 +221,7 @@ written in C.
, "prim_num" : [ "int" , [] ] , "prim_num" : [ "int" , [] ]
, "exponent" : [ "float", [ "basis.prim_num" ] ] , "exponent" : [ "float", [ "basis.prim_num" ] ]
, "coefficient" : [ "float", [ "basis.prim_num" ] ] , "coefficient" : [ "float", [ "basis.prim_num" ] ]
, "prim_factor" : [ "float", [ "basis.prim_num" ] ]
} , } ,
#+end_src #+end_src
:end: :end: