Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

convert h5 orbs from spherical to Cartesian #4364

Open
wants to merge 20 commits into
base: develop
Choose a base branch
from
Open

convert h5 orbs from spherical to Cartesian #4364

Changes from 3 commits
Commits
Show all changes
20 commits
Select commit Hold shift + click to select a range
8b7748f
python script to convert h5 from spherical to cartesian
kgasperich Dec 14, 2022
0d3aba9
fixed intra-shell norm for d,f
kgasperich Dec 14, 2022
0aad96a
fixed intra-shell norm for g,h
kgasperich Dec 14, 2022
2c3dd30
cleanup shell scaling
kgasperich Dec 15, 2022
54e9a71
sph2cart working up to I
kgasperich Dec 15, 2022
ae9a307
cleanup sph2cart normalization
kgasperich Dec 16, 2022
8b57c26
moving factors around in normalization expression
kgasperich Dec 16, 2022
38b1c22
added clearer documentation
kgasperich Dec 16, 2022
e3c8432
Merge branch 'develop' into sph2cart
kgasperich Dec 16, 2022
48a080b
move existing pyscf test inputs to their own subdirectory
kgasperich Dec 19, 2022
40c7fba
added coefs up to l=8 in pyscf s2c converter
kgasperich Dec 19, 2022
22d8df7
added inputs for sph2cart test
kgasperich Dec 19, 2022
496b5d2
Merge branch 'develop' into sph2cart
kgasperich Dec 20, 2022
5accf46
h5py strings working for old and new versions
Apr 19, 2023
823a456
added some test framework for sph2cart He test
kgasperich Apr 19, 2023
d549522
Add test for the converter
Hyeondeok-Shin Jul 24, 2023
87c4f8b
use same seed for sph, cart vmc tests
kgasperich Aug 1, 2023
01ea24d
Merge branch 'develop' into sph2cart
anbenali Oct 18, 2024
2f2ec46
add fixes from AB: np product->prod, h5 string->bytes
kgasperich Oct 18, 2024
4afde32
Merge branch 'develop' into sph2cart
anbenali Oct 18, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Loading