diff --git a/trex.org b/trex.org index 2431903..769a172 100644 --- a/trex.org +++ b/trex.org @@ -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: