Files

 master

/

examples

/

Copy path

Directory actions

More options

Directory actions

More options

Latest commit

susilehtola

and

sunqm

Fix an error in the native interface to the Basis Set Exchange

Oct 19, 2024

c305a63 · Oct 19, 2024

History

History

This branch is 69 commits behind pyscf/pyscf:master.

/

examples

/

Top

Folders and files

Name		Name	Last commit message	Last commit date
parent directory ..
1-advanced		1-advanced	Update doc strings (pyscf#2264)	Jun 18, 2024
2-benchmark		2-benchmark	Fixing some problems with timing in the benchmarks and imports from t…	Dec 17, 2021
adc		adc	Updates and bug fixes in the molecular ADC module (pyscf#2353)	Aug 5, 2024
agf2		agf2	Fixes chfkile bug	Oct 28, 2020
ao2mo		ao2mo	Merge branch 'master' of https://github.com/pyscf/pyscf into dev	Nov 30, 2019
cc		cc	Improve docstring and other fixes (pyscf#2377)	Aug 26, 2024
ci		ci	Import all pyscf modules in __all__.py. Implicit import pyscf modules…	Apr 24, 2019
df		df	Updates for DF auxiliary basis generation (pyscf#2285)	Sep 26, 2024
dft		dft	Improve docstring and other fixes (pyscf#2377)	Aug 26, 2024
eph		eph	Optimize nuclear hessian (pyscf#2241)	Sep 1, 2024
fci		fci	Improve docstring and other fixes (pyscf#2377)	Aug 26, 2024
geomopt		geomopt	Update doc strings (pyscf#2264)	Jun 18, 2024
grad		grad	Fix Hessian atmlst and example (pyscf#2293)	Jul 8, 2024
gto		gto	Fix an error in the native interface to the Basis Set Exchange	Oct 19, 2024
gw		gw	Improve memory usage for RPA (pyscf#2115)	Mar 14, 2024
hessian		hessian	Fix Hessian atmlst and example (pyscf#2293)	Jul 8, 2024
local_orb		local_orb	Add ruff check (pyscf#2262)	Jun 18, 2024
mcscf		mcscf	Enable spin-separated 3-RDMs (pyscf#2357)	Aug 16, 2024
md		md	added NVT BOMD and example (pyscf#1818)	Sep 15, 2023
misc		misc	Add call_in_background macro	Aug 1, 2017
mp		mp	Native DF-MP2 example files.	May 31, 2021
mpi		mpi	Improve XC parser: if the XC description does not contain ",", the de…	Apr 17, 2018
mrpt		mrpt	Add ruff check (pyscf#2262)	Jun 18, 2024
nac		nac	SA-CASSCF Nonadiabatic Coupling Vectors (pyscf#2046)	Feb 5, 2024
nmr		nmr	Attributes name update: hf.level_shift_factor -> hf.level_shift; hf.d…	Nov 26, 2015
pbc		pbc	Add support for fractional coordinates in Cell (pyscf#2286)	Aug 29, 2024
qmmm		qmmm	Allow Gaussian MM charges (pyscf#1677)	Jul 4, 2023
scf		scf	Improve docstring and other fixes (pyscf#2377)	Aug 26, 2024
sgx		sgx	add rebuild_nsteps parameter to reset SGX JK matrix to avoid creeping…	Aug 20, 2021
solvent		solvent	SMD model and PCM Hessian (pyscf#2173)	May 15, 2024
symm		symm	Fix lz_adaptation example; needs to run in D2h symmetry to work	Sep 15, 2023
tddft		tddft	typos and typos	Jul 17, 2024
tools		tools	add int1e_ovlp for fcidump to scf	Sep 24, 2024
x2c		x2c	Add X2C for GHF which includes the SOC contributions	Jan 9, 2022
0-readme.py		0-readme.py	Update examples	Jan 27, 2020
h2o.py		h2o.py	Add examples for gto, scf, dft, ao2mo, mcscf modules	Sep 6, 2015
View all files