TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2024-12-22 20:35:44 +01:00
Code Issues Projects Releases Wiki Activity

Rename numgrid -> nao_grid

Browse Source
This commit is contained in:
joguenzl 2023-06-05 16:59:20 +02:00
parent a8fec4d6c7
commit 1faa478025
1 changed files with 25 additions and 25 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

50
trex.org
View File

@ -269,9 +269,9 @@
\]
Where $u_i(\mathbf{r})$ is numerically tabulated on a dense logarithmic
grid. It is constructed to vanish for any $\mathbf{r}$
outside of the grid. The reference points are stored in ~numgrid_r~
and ~numgrid_phi~. Additionaly, a separate spline for the first and second
derivative of $u(\mathbf{r})$ can be stored in ~numgrid_grad~ and ~numgrid_lap~.
outside of the grid. The reference points are stored in ~nao_grid_r~
and ~nao_grid_phi~. Additionaly, a separate spline for the first and second
derivative of $u(\mathbf{r})$ can be stored in ~nao_grid_grad~ and ~nao_grid_lap~.
Storing them in this form allows to calculate the actual gradients and
Laplacian easily as follows:
@ -283,8 +283,8 @@
\]
The index of the first data point for each shell is stored in
~numgrid_start~, the number of data points per spline
is stored in ~numgrid_size~ for convenience.
~nao_grid_start~, the number of data points per spline
is stored in ~nao_grid_size~ for convenience.
What kind of spline is used can be provided in the ~interpolator_kind~ field.
For example, FHI-aims uses a cubic spline, so the ~interpolator_kind~ is
@ -331,27 +331,27 @@
| ~type~ | ~str~ | | Type of basis set: "Gaussian", "Slater", "Numerical" or "PW" for plane waves | |
| ~prim_num~ | ~dim~ | | Total number of primitives | |
| ~shell_num~ | ~dim~ | | Total number of shells | |
| ~numgrid_num~ | ~dim~ | | Total number of grid points for numerical orbitals | |
| ~nao_grid_num~ | ~dim~ | | Total number of grid points for numerical orbitals | |
| ~interp_coeff_cnt~ | ~dim~ | | Number of coefficients for the numerical orbital interpolator | |
| ~nucleus_index~ | ~index~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and atomic indices | |
| ~shell_ang_mom~ | ~int~ | ~(basis.shell_num)~ | One-to-one correspondence between shells and angular momenta | |
| ~shell_factor~ | ~float~ | ~(basis.shell_num)~ | Normalization factor of each shell ($\mathcal{N}_s$) | |
| ~r_power~ | ~int~ | ~(basis.shell_num)~ | Power to which $r$ is raised ($n_s$) | |
| ~numgrid_start~ | ~index~ | ~(basis.shell_num)~ | Index of the first data point for a given numerical orbital | |
| ~numgrid_size~ | ~dim~ | ~(basis.shell_num)~ | Number of data points per numerical orbital | |
| ~nao_grid_start~ | ~index~ | ~(basis.shell_num)~ | Index of the first data point for a given numerical orbital | |
| ~nao_grid_size~ | ~dim~ | ~(basis.shell_num)~ | Number of data points per numerical orbital | |
| ~shell_index~ | ~index~ | ~(basis.prim_num)~ | One-to-one correspondence between primitives and shell index | |
| ~exponent~ | ~float~ | ~(basis.prim_num)~ | Exponents of the primitives ($\gamma_{ks}$) | |
| ~coefficient~ | ~float~ | ~(basis.prim_num)~ | Coefficients of the primitives ($a_{ks}$) | |
| ~prim_factor~ | ~float~ | ~(basis.prim_num)~ | Normalization coefficients for the primitives ($f_{ks}$) | |
| ~e_cut~ | ~float~ | | Energy cut-off for plane-wave calculations | |
| ~numgrid_radius~ | ~float~ | ~(basis.numgrid_num)~ | Radii of grid points for numerical orbitals | |
| ~numgrid_phi~ | ~float~ | ~(basis.numgrid_num)~ | Wave function values for numerical orbitals | |
| ~numgrid_grad~ | ~float~ | ~(basis.numgrid_num)~ | Radial gradient of numerical orbitals | |
| ~numgrid_lap~ | ~float~ | ~(basis.numgrid_num)~ | Laplacian of numerical orbitals | |
| ~nao_grid_radius~ | ~float~ | ~(basis.nao_grid_num)~ | Radii of grid points for numerical orbitals | |
| ~nao_grid_phi~ | ~float~ | ~(basis.nao_grid_num)~ | Wave function values for numerical orbitals | |
| ~nao_grid_grad~ | ~float~ | ~(basis.nao_grid_num)~ | Radial gradient of numerical orbitals | |
| ~nao_grid_lap~ | ~float~ | ~(basis.nao_grid_num)~ | Laplacian of numerical orbitals | |
| ~interpolator_kind~ | ~str~ | | Kind of spline, e.g. "Polynomial" | |
| ~interpolator_phi~ | ~float~ | ~(basis.interp_coeff_cnt,basis.numgrid_num)~ | Coefficients for numerical orbital interpolation function | |
| ~interpolator_grad~ | ~float~ | ~(basis.interp_coeff_cnt,basis.numgrid_num)~ | Coefficients for numerical orbital gradient interpolation function | |
| ~interpolator_lap~ | ~float~ | ~(basis.interp_coeff_cnt,basis.numgrid_num)~ | Coefficients for numerical orbital laplacian interpolation function | |
| ~interpolator_phi~ | ~float~ | ~(basis.interp_coeff_cnt,basis.nao_grid_num)~ | Coefficients for numerical orbital interpolation function | |
| ~interpolator_grad~ | ~float~ | ~(basis.interp_coeff_cnt,basis.nao_grid_num)~ | Coefficients for numerical orbital gradient interpolation function | |
| ~interpolator_lap~ | ~float~ | ~(basis.interp_coeff_cnt,basis.nao_grid_num)~ | Coefficients for numerical orbital laplacian interpolation function | |
@ -364,27 +364,27 @@
"type" : [ "str" , [] ]
, "prim_num" : [ "dim" , [] ]
, "shell_num" : [ "dim" , [] ]
, "numgrid_num" : [ "dim" , [] ]
, "nao_grid_num" : [ "dim" , [] ]
, "interp_coeff_cnt" : [ "dim" , [] ]
, "nucleus_index" : [ "index", [ "basis.shell_num" ] ]
, "shell_ang_mom" : [ "int" , [ "basis.shell_num" ] ]
, "shell_factor" : [ "float", [ "basis.shell_num" ] ]
, "r_power" : [ "int" , [ "basis.shell_num" ] ]
, "numgrid_start" : [ "index", [ "basis.shell_num" ] ]
, "numgrid_size" : [ "dim" , [ "basis.shell_num" ] ]
, "nao_grid_start" : [ "index", [ "basis.shell_num" ] ]
, "nao_grid_size" : [ "dim" , [ "basis.shell_num" ] ]
, "shell_index" : [ "index", [ "basis.prim_num" ] ]
, "exponent" : [ "float", [ "basis.prim_num" ] ]
, "coefficient" : [ "float", [ "basis.prim_num" ] ]
, "prim_factor" : [ "float", [ "basis.prim_num" ] ]
, "e_cut" : [ "float", [] ]
, "numgrid_radius" : [ "float", [ "basis.numgrid_num" ] ]
, "numgrid_phi" : [ "float", [ "basis.numgrid_num" ] ]
, "numgrid_grad" : [ "float", [ "basis.numgrid_num" ] ]
, "numgrid_lap" : [ "float", [ "basis.numgrid_num" ] ]
, "nao_grid_radius" : [ "float", [ "basis.nao_grid_num" ] ]
, "nao_grid_phi" : [ "float", [ "basis.nao_grid_num" ] ]
, "nao_grid_grad" : [ "float", [ "basis.nao_grid_num" ] ]
, "nao_grid_lap" : [ "float", [ "basis.nao_grid_num" ] ]
, "interpolator_kind" : [ "str" , [] ]
, "interpolator_phi" : [ "float", [ "basis.numgrid_num", "basis.interp_coeff_cnt" ] ]
, "interpolator_grad" : [ "float", [ "basis.numgrid_num", "basis.interp_coeff_cnt" ] ]
, "interpolator_lap" : [ "float", [ "basis.numgrid_num", "basis.interp_coeff_cnt" ] ]
, "interpolator_phi" : [ "float", [ "basis.nao_grid_num", "basis.interp_coeff_cnt" ] ]
, "interpolator_grad" : [ "float", [ "basis.nao_grid_num", "basis.interp_coeff_cnt" ] ]
, "interpolator_lap" : [ "float", [ "basis.nao_grid_num", "basis.interp_coeff_cnt" ] ]
} ,
#+end_src
:end: