pyscf pyscf-forge issues

pyscf / pyscf-forge

pyscf-forge is a staging ground for code that may be suitable for pyscf-core

Apache License 2.0

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issues

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[WIP] Add TDDFT-ris

#86 sunqm opened 1 week ago
0
Implemented PBC for Gamma point (real wavefunction)

#85 kousuke-nakano opened 1 week ago
0
Support contracted Gaussians in trexio interface (fix #82)

#84 sunqm opened 1 week ago
0
Implement particle-particle random phase approximation (ppRPA)

#83 pi246 opened 1 week ago
1
Issues producing TREXIO file with generally contracted basis sets

#82 q-posev opened 2 weeks ago
1
Parity violating contributions to molecular energy.

#81 juanjoaucar closed 2 weeks ago
1
The User can now register its determinant into trexio format

#80 NastaMauger closed 2 weeks ago
12
CASCI/CASSCF for TREXIO

#79 NastaMauger opened 3 weeks ago
2
Enable PySCF 3.10 and 3.12 unit tests in CI

#78 MatthewRHermes closed 3 weeks ago
0
Add MSDFT method

#77 sunqm opened 4 weeks ago
2
MC-PDFT Hybrid Energy Decomposition

#76 matthew-hennefarth closed 1 month ago
0
PDFT Dipole Moment Examples

#75 matthew-hennefarth closed 1 month ago
0
Fix setup script for setuptools 70 and newer

#74 sunqm closed 1 month ago
0
Bump version

#73 sunqm closed 1 month ago
0
PySCF #2186 MC-PDFT test fix (#71)

#72 MatthewRHermes closed 1 month ago
0
PySCF 2.7 compatibility

#71 MatthewRHermes closed 1 month ago
4
A new LibXC interface based on CFFI and new MC-DCFT code

#70 Dayou-Zhang opened 2 months ago
11
Update GitHub actions to Python 3.8

#69 MatthewRHermes closed 2 months ago
0
Implemented the ECP part and added several missing factors in the TREXIO interface.

#68 kousuke-nakano closed 2 weeks ago
14
Supporting more current Python versions

#67 MatthewRHermes opened 2 months ago
4
check integer correctly to account for pyscf #2377

#66 MatthewRHermes closed 2 months ago
4
Hybrid MC-PDFT Energy Decomposition

#65 matthew-hennefarth closed 1 month ago
0
Energy Decomposition Analysis adopted for general MCSCF

#64 JangidBhavnesh closed 2 months ago
6
Examples for CMS-PDFT (Transition) Dipole Moments

#63 matthew-hennefarth closed 1 month ago
0
Local ISDF module (with k-sampling) for PBC mean-field calculation.

#62 NingZhang1 opened 3 months ago
7
PDFT Chkfile Support

#61 matthew-hennefarth closed 3 months ago
1
Trexio interface

#60 sunqm closed 3 months ago
2
Local ISDF module (with k-sampling) for PBC mean-field calculation.

#59 NingZhang1 closed 3 months ago
3
Fix Tests with PySCF PR 2342

#58 matthew-hennefarth closed 3 months ago
0
Fix Tests with PySCF PR 2342

#57 matthew-hennefarth closed 4 months ago
0
Update installation in README

#56 sunqm closed 4 months ago
0
pip安装pyscf-forge没有报错，但运行from pyscf import mcpdft会报错，请问应该如何解决？

#55 hechh120 opened 5 months ago
1
Add a function in tools_td.py file in sftda module to calculate the <S^2> for excited states.

#54 Haskiy closed 5 months ago
2
Numpy 2.0 compatibility

#53 MatthewRHermes closed 5 months ago
3
double hybrid functional

#52 sunqm opened 5 months ago
0
Interface to the PyFraME package for Polarizable Embedding

#51 JonasProg opened 6 months ago
2
Fix setup.py

#50 sunqm closed 6 months ago
0
Contributing guideline

#49 sunqm closed 6 months ago
3
Spin Flip TDA/ TDDFT using Multicollinear Approach.

#48 Haskiy closed 6 months ago
4
M3SOSCF Implementation

#47 LinusBDittmer closed 6 months ago
7
Release package on PyPI

#46 sunqm closed 6 months ago
0
L-PDFT Density Fit Nuclear Gradients

#45 matthew-hennefarth closed 7 months ago
0
CMS-PDFT Nonadiabatic Coupling

#44 matthew-hennefarth closed 9 months ago
2
L-PDFT Nuclear Gradients

#43 matthew-hennefarth closed 8 months ago
3
Fix indent issue

#42 sunqm closed 11 months ago
0
Compatibility w/ PySCF #1859 (issue #40)

#41 MatthewRHermes closed 1 year ago
2
PySCF PR #1859 incompatible with MC-PDFT

#40 MatthewRHermes closed 1 year ago
1
a few tiny details (fixed by ruff) and two typos

#39 fchapoton closed 1 year ago
0
Calculate `pdft_feff`

#38 matthew-hennefarth closed 1 year ago
0
A error parameter -j2 when build with cmake?

#37 Eipgen closed 1 year ago
2