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theochem / PyCI Public

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DOCI 3RDM implementation#83

Merged

msricher merged 15 commits intomastertheochem/PyCI:masterfrom

High-order-RDMtheochem/PyCI:High-order-RDMCopy head branch name to clipboard

Dec 9, 2024

Conversation Commits15 (15)Checks Files changed

Merged

DOCI 3RDM implementation#83
msricher merged 15 commits intomasterfrom
High-order-RDM

Commits

Commits on Dec 3, 2024

Adding and computing d3 and d4 matrices for the 3rdm
DanielCalero1
committed
Updatind python binding in rmd.cpp
DanielCalero1
committed
Updating pyci.h
DanielCalero1
committed
Updating spinze_rdms to compute DOCI 3rdm
DanielCalero1
committed

Commits on Dec 4, 2024

Adding spin_free_rdms function
DanielCalero1
committed
Updating __init__.py to include spin_free_rdms function
DanielCalero1
committed

Commits on Dec 6, 2024

Separating the previous function compute_rdms from the new compute_rdms_34
DanielCalero1
committed
Updating bindings
DanielCalero1
committed
Correcting typo in rdm.cpp
DanielCalero1
committed
updating pyci.h to include compute_rdms_34 function
DanielCalero1
committed
Including function compute_rdms_34 in __init__.py
DanielCalero1
committed
Separating functions spinize_rdms and spinize_rdms_34
DanielCalero1
committed
Creating new tests routines for compute_rdms_34 and spinize_rdms_34
DanielCalero1
committed

Commits on Dec 9, 2024

Improving code style
DanielCalero1
committed
Changing function name to compute_rdms_1234
DanielCalero1
committed

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