Qiming Sun

occupied_indices and active_indices in function get_molecular_hamiltonian

2

https://github.com/quantumlib/OpenFermion/blob/6fb280c9d223522ed5ce5e90f5cd809beda7f177/src/openfermion/hamiltonians/_molecular_data.py#L790 May be helpful to check consistency between the active indices and occupied indices. Something like: ``` if active_indices and not occupied_indices: raise RuntimeError("Forget to specify core orbitals?") ``` It's...

A test code using Queue, threading with numpy hangs nosetests. The code looks like: ``` import numpy from Queue import Queue from threading import Thread a = numpy.eye(100) q =...

Manual garbage collection in child process.

2

Automatic gc may not be called before the child process exits. Resources may not be recycled properly without calling gc in the child process.

Update mp.matrix and linalg functions following np.ndarray APIs

17

* Code refactoring: Following the discussion in #753, the mp.matrix class and relevant linalg and arithmetic functions are updated, following the array API conventions in numpy. mp.matrix can be converted...

Better integration with numpy

5

The functionalities of mpmath matrix class has overlap with the numpy ndarray class. But matrix class and numpy array class are not compatible. Currently, linalg functions such as `qr`, `lu`,...

Conversion function between pyscf and pyscfad

1

The conversion interface to gpu4pyscf repo is mostly completed. I'm considering to create a similar conversion function for pyscfad. What is your opinion?

This need is firstly opened in pyscf issue https://github.com/pyscf/pyscf/issues/357 . 2-particle spin-orbital density matrices , , are needed to analyze spin correlation function

Ghost atom

3

When the input geometry has ghost atom, the optimizer quit without any information. The problem seems releated to the function get_property https://github.com/azag0/pyberny/blob/master/berny/species_data.py#L5 ``` from pyscf import gto, scf from pyscf.geomopt...

There is an issue in PySCF that suggests to use cutensor https://github.com/pyscf/pyscf/issues/1132 . I forward the issue to this repo as this is more relevant here.

Adding non-collinear functionals

1

Multi-collinear functional method (https://doi.org/10.1103/PhysRevResearch.5.013036) can produce non-collinear functionals based on regular collinear functionals. I think this is a useful feature for XC functional libraries to support non-collinear DFT calculations. A...