xmvb-tools is a package for converting XMVB orbital data to and from Molden-related formats.
It currently provides five command-line tools:
vb2moldengus2moldenmolden2gusno2moldensortw
pip install xmvb-tools- Python 3.10+
numpy
Convert XMVB VB orbitals from .orb , basis/geometry information from .xmo into a Molden file.
vb2molden <orb_prefix> <xmo_prefix>Example:
vb2molden C6H6_xmvb4 C6H6_xmvb4Output:
<orb_prefix>.molden
Options:
-b: disable basis conversion before writing the Molden GTO section
Convert XMVB guess orbitals embedded in an .xmo file into a Molden file.
gus2molden <xmo_prefix>Example:
gus2molden C6H6_xmvb4Output:
<xmo_prefix>_vbgus.molden
Options:
-b: disable basis conversion before writing the Molden GTO section
Read a Molden orbital file and interactively build an XMVB guess orbital file.
molden2gus <molden_prefix>Example:
molden2gus SO4_loOutput:
<molden_prefix>_gus.molden<molden_prefix>.gus
Interactive commands:
<atoms> <orbitals>: extract selected orbitals on selected atomsa <orbitals>: add whole orbitals for all atomsr<angle> <orb1>,<orb2>: rotate two orbitals by the given angle in degreesm<number> <orbital>: multiply one orbital by a scalarq: write output files and exit
Examples:
2,4 6-8,9a 1-5r45 1,2m-1 4
You can also redirect commands from a text file:
molden2gus xx < xx.txtConvert natural orbitals embedded directly in a modern XMVB .xmo file into a Molden file.
no2molden <xmo_prefix>Example:
no2molden C6H6_xmvb4Output:
<xmo_prefix>_no.molden
Options:
-b: disable basis conversion before writing the Molden GTO section
Sort and print XMVB structure weights or coefficients from an .xmo file.
sortw <xmo_prefix> [weight_type]Example:
sortw C6H6_xmvb4 wSupported weight_type values:
w:WEIGHTS OF STRUCTURESl:Lowdin Weightsi:Inverse Weightsr:Renormalized Weightsc:COEFFICIENTS OF STRUCTURES
default: w
| Supported Version | XMVB 3.x (branch XMVB3) | XMVB 4.x (branch master) |
|---|---|---|
| Fixes | ✅ | ✅ |
| Future Updates | ❌ | ✅ |
| Python Package | ❌ | ✅ |