Usage

Workflow

Step 1. Run the ADF program:

adf < adf.in > adf.out

This leaves a binary file TAPE21 in the working directory.

Step 2. Convert the binary file to ASCII format:

dmpkf TAPE21 > TAPE21.asc

The dmpkf utility is included with the ADF distribution.

Step 3. Run the converter in the same directory:

adf2stowf

This reads TAPE21.asc and writes stowfn.data.

Step 4. Use the output in CASINO by setting:

atom_basis_type   : slater-type

in the CASINO input file.

Command-Line Options

adf2stowf

Run with defaults (equivalent to --cusp-method=enforce).

--cusp-method=enforce

Apply cusp correction to active orbitals. Default. See Nuclear cusp conditions in the adf2stowf — ADF to CASINO STO Wavefunction Converter module documentation.

--cusp-method=project

Project out cusp-violating components from each orbital. See Nuclear cusp conditions in the adf2stowf — ADF to CASINO STO Wavefunction Converter module documentation.

--cusp-method=none

Disable cusp correction entirely.

--plot-cusps

Enable plotting of cusp constraints (requires Matplotlib).

--all-orbitals

Include virtual orbitals in addition to occupied ones. Default: occupied orbitals only.

--cart2harm-projection

Enforce pure spherical harmonics via orthogonal projection. See Cartesian to spherical-harmonic transformation in the adf2stowf — ADF to CASINO STO Wavefunction Converter module documentation.

--dump

Generate a text dump of TAPE21.asc.

Warnings

You may see a warning like:

WARNING: cartesian to spherical conversion for spin 0, orb 0 violated by 0.00063567

This means the molecular orbitals (computed in a Cartesian Gaussian basis) contain non-spherical components — for example, s-type contamination (\(x^2+y^2+z^2\)) in d- or f-shells. These components violate angular momentum purity and are unphysical in a spherical harmonic representation.

To eliminate this warning, use --cart2harm-projection. This applies an orthogonal projection that removes all constraint-violating components.

Note

Even after projection the total energy may not match the original Cartesian-basis energy, because unphysical (but energetically stabilizing) components are removed without fully reconstructing the wavefunction in the pure spherical basis.