xmvb-tools 0.2.1

Tools for XMVB orbital and Molden file conversion.

XMVB-Tools

xmvb-tools is a package for converting XMVB orbital data to and from Molden-related formats.

It currently provides five command-line tools:

• vb2molden
• gus2molden
• molden2gus
• no2molden
• sortw

Installation

pip install xmvb-tools

Requirements

• Python 3.10+
• numpy

Usage

vb2molden

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_xmvb4

Output:

• <orb_prefix>.molden

Options:

• -b: disable basis conversion before writing the Molden GTO section

gus2molden

Convert XMVB guess orbitals embedded in an .xmo file into a Molden file.

gus2molden <xmo_prefix>

Example:

gus2molden C6H6_xmvb4

Output:

• <xmo_prefix>_vbgus.molden

Options:

• -b: disable basis conversion before writing the Molden GTO section

molden2gus

Read a Molden orbital file and interactively build an XMVB guess orbital file.

molden2gus <molden_prefix>

Example:

molden2gus SO4_lo

Output:

• <molden_prefix>_gus.molden
• <molden_prefix>.gus

Interactive commands:

• <atoms> <orbitals>: extract selected orbitals on selected atoms
• a <orbitals>: add whole orbitals for all atoms
• r<angle> <orb1>,<orb2>: rotate two orbitals by the given angle in degrees
• m<number> <orbital>: multiply one orbital by a scalar
• q: write output files and exit

Examples:

• 2,4 6-8,9
• a 1-5
• r45 1,2
• m-1 4

You can also redirect commands from a text file:

molden2gus xx < xx.txt

no2molden

Convert natural orbitals embedded directly in a modern XMVB .xmo file into a Molden file.

no2molden <xmo_prefix>

Example:

no2molden C6H6_xmvb4

Output:

• <xmo_prefix>_no.molden

Options:

• -b: disable basis conversion before writing the Molden GTO section

sortw

Sort and print XMVB structure weights or coefficients from an .xmo file.

sortw <xmo_prefix> [weight_type]

Example:

sortw C6H6_xmvb4 w

Supported weight_type values:

• w: WEIGHTS OF STRUCTURES
• l: Lowdin Weights
• i: Inverse Weights
• r: Renormalized Weights
• c: COEFFICIENTS OF STRUCTURES

default: w

Version support

Supported Version	XMVB 3.x (branch XMVB3)	XMVB 4.x (branch master)
Fixes	✅	✅
Future Updates	❌	✅
Python Package	❌	✅