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pyqint
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
https://pyqint.imc-tue.nl
GNU General Public License v3.0
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Improving README.md
#44
ifilot
closed
3 weeks ago
0
Patch 0.17.3
#43
ifilot
closed
1 month ago
0
Possible bugs about GTO gradient calculation and Bragg-Slater radius
#42
fate1997
closed
1 month ago
2
Patch 0.17.2
#41
ifilot
closed
1 month ago
0
About analytic formula for the integrals
#40
fate1997
closed
2 months ago
2
Feature/spherical harmonics
#39
moritzgubler
closed
1 month ago
1
spherical gaussian type orbitals
#38
moritzgubler
closed
3 months ago
2
Patch 0.17.1
#37
ifilot
closed
5 months ago
0
Patch 0.17.0
#36
ifilot
closed
5 months ago
0
Version 0.16.2
#35
ifilot
closed
5 months ago
0
get_norm()
#34
Exlonk
closed
5 months ago
2
Patch 0.16.1
#33
ifilot
closed
9 months ago
0
Patch 0.16.0
#32
ifilot
closed
9 months ago
0
HF calculation using custom basis sets
#31
ifilot
closed
9 months ago
1
Removal of `build_integrals`
#30
ifilot
opened
9 months ago
0
Error handling in plotter function
#29
ifilot
closed
1 month ago
1
Fix 32 bit builds via cibuildwheel
#28
ifilot
closed
1 month ago
0
Final iteration after RHF convergence
#27
Emieeel
closed
10 months ago
1
Patch v0.15.0
#26
ifilot
closed
10 months ago
0
Patch 0.14.0.0
#25
ifilot
closed
11 months ago
0
Patch 0.13.1.0
#24
ifilot
closed
11 months ago
0
Develop
#23
ifilot
closed
11 months ago
0
Fixing minor bugs
#22
ifilot
closed
1 year ago
0
Fixing bugs
#21
ifilot
closed
1 year ago
0
Adding features
#20
ifilot
closed
1 year ago
0
Adding Foster-Boys method
#19
ifilot
closed
1 year ago
0
Improving README.md and expanding documentation
#18
ifilot
closed
1 year ago
0
Molecule class should safeguard for vector input
#17
ifilot
closed
1 year ago
0
Adding dipole integrals
#16
ifilot
closed
1 year ago
0
Fixing package naming
#15
ifilot
closed
1 year ago
0
Adding CI/CD for Anaconda Linux and Anaconda MacOSx
#14
ifilot
closed
1 year ago
0
Adding Github Actions
#13
ifilot
closed
1 year ago
0
Fixed rhf_forces
#12
TobyHilpert
closed
1 year ago
0
Implemented rhf_forces in hf.py
#11
TobyHilpert
closed
1 year ago
0
Adding tolerances to HF-SCF procedure
#10
ifilot
closed
1 year ago
0
Derivatives of electron repulsion integrals
#9
alexm-gc
closed
1 year ago
1
Develop
#8
ifilot
closed
1 year ago
0
Fixing bug in convergence criteria by which atom order test did not pass
#7
ifilot
closed
2 years ago
0
conda install -c ifilot pyqint Not Working
#6
paramnaik
closed
2 years ago
1
pip install pyqint Not Working
#5
emilyrobertskang
closed
2 years ago
2
Develop
#4
ifilot
closed
3 years ago
0
New features and bugfix
#3
ifilot
closed
3 years ago
0
Adding new features
#2
ifilot
closed
3 years ago
0
Implementing parallel evaluation of two-electron-integrals
#1
ifilot
closed
3 years ago
0