ESIpy Documentation
esipy.input
¶
Module Contents
¶
Classes
¶
ESIInput
class
esipy.input.
ESIInput
[source]
¶
static
from_string
(
input_str
)
[source]
¶
static
from_file
(
filepath
)
[source]
¶
Contents:
Introduction
Citation
Installation Guide
Installing via pip
Installing from source
Theoretical Background
Hilbert-space partitioning
Electron-Sharing Indices
Para-delocalization index (PDI)
Iring
Multicenter index (MCI)
AV1245 and AVmin
Fluctuation Index (FLU)
Bond Order Alternation (BOA)
Geometrical Indicators
HOMA and HOMER
Bond-Length Alternation (BLA)
References
Getting started
ESIpy from PySCF
Dealing with AOMs
Correlated wavefunctions
ESIpy from a FCHK file
ESIpy from FCHK
Basic Usage
Input Keywords
Input file
Ring
Partition
Additional keywords
Example input file
Advanced utilities
Custom references
Partition format
AV1245 and MCI calculation
Multiple rings calculation
Ring finding algorithm
Fragments
Individual indices
MCI Timings
API Reference
esipy
Submodules
Package Contents