psi4numpy

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spin-orbital MO antisymmetrized integrals ordering

1

I'm looking over the psi4numpy CCSD.py code and trying to figure out the order of the integrals returned by "MO_spin = np.asarray(mints.mo_spin_eri(C, C))" https://github.com/psi4/psi4numpy/blob/master/Coupled-Cluster/Spin_Orbitals/CCSD/CCSD.py#L79 Does Psi4 order the integrals where...

tylertak

Question in code performance

2

This might be a simple question. Why here we do not use the I_AO in symmetry orbital basis which has smaller dimension? Is it because there is no way to...

Kee-Wang

Additional term in making matrix elements of similarily transformed hamiltonian

1

In the code of making matrix elements of similarily transformed hamiltonian(coupled cluster/RHF/helper_cchbar).  The notes tell that these term only differ by one sign. However, additional term appears in build_Hovvo,...

DavidGoing

ADC Eigenvectors

13

Hi, I've checked the ADC eigenvalues against pyscf and there is agreement. However when looking at the eigenvectors there seems to be a problem. It looks like the Davidson routine...

pwborthwick

## Description Accommodate new driver structure for imports ## Status - [ ] Click when ready for review-and-merge

loriab

## Description Adds an overview linear algebra tutorial, adapted from Psi4Education, which introduces vectors, matrices, & tensors and their operations, as well as comparing contraction engines. ## What are your...

dsirianni

Gaussian-n composite methods

1

## Description This adds the Gaussian-n (Gaussian-1, Gaussian-2, ...) composite methods for thermochemistry. ## What are your new additions? Please provide a brief list. * **New Features** - [x] G1...

berquist

Fix frequency-dependent iterative CPHF

2

A bug where the list holding response vectors (`self.x`) wasn't cleared was hiding the fact that `solve_dynamic_iterative` was not correct.

berquist

Jupyter front end for cubeprop

6

## Description I've completely abused matplotlib, to turn it into a cheesy 3D viewer. This could be quite useful for quickly visualizing things and an easy way to make pretty...

andysim

* update the obtaining info on front page * move the 3 route outlines to psi GH page * here, just link to psi downloads page * general front-page updates...

loriab