P

pyquante

Settings | Report Duplicate

0

I Use This!

Inactive

Commits : Listings

Analyzed about 11 hours ago. based on code collected about 15 hours ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Apr 28, 2023 — Apr 28, 2024 Showing page 3 of 5 Search / Filter on:
Moved UHF into hartree_fock module	rpmuller	More...				over 18 years ago
Test function to test different DFT functionals.	rpmuller	More...				over 18 years ago
Updates to documentation. Updates to DFT functionals and code	rpmuller	More...				over 18 years ago
Minor upgrades in an attempt to get B88 to work.	rpmuller	More...				over 18 years ago
Minor changes to DFT cod	rpmuller	More...				over 18 years ago
updated documentation	rpmuller	More...				over 18 years ago
Added web page to documentation	rpmuller	More...				over 18 years ago
Removed outdated documentation	rpmuller	More...				over 18 years ago
Added a new basis set, which the GAMESS-UK site uses to validate its density functionals. Also added a utility to perform the conversion automagically.	rpmuller	More...				over 18 years ago
Minor cleaning	rpmuller	More...				over 18 years ago
Reworked the dft and hf interfaces, and added EXX to the repository	rpmuller	More...				over 18 years ago
Reworking interface to HF and DFT	rpmuller	More...				over 18 years ago
Test suite for density gradients	rpmuller	More...				over 18 years ago
Density Gradients now working.	rpmuller	More...				over 18 years ago
Got HF working at finite temperatures.	rpmuller	More...				over 18 years ago
Updated the test suite to include the FT-DFT stuff.	rpmuller	More...				over 18 years ago
Removed Vec3, which wasn't used any more. Got the Fermi-Dirac occupations working for closed and open shell systems. This is now called from dft if you set ETemp to a finite number.	rpmuller	More...				over 18 years ago
Minor restructuring of FD routines	rpmuller	More...				over 18 years ago
Added additional test suite files that test out the new DFT grids	rpmuller	More...				over 18 years ago
Put in "average occupation" open-shell DFT (that is, NOT ROHF or UHF, but a spin-averaged open-shell calculation). These are test cases to test out this feature in the test suite.	rpmuller	More...				over 18 years ago
Made improvements to the dft grid code, mostly related to simplifying the code, removing the spingrid option, and general cleaning. Started working on the Becke Poisson solver	rpmuller	More...				over 18 years ago
Started to get SG1 grids working. Made some major changes to the AtomicGrids module.	rpmuller	More...				over 18 years ago
Added a test case for an anion, which tests whether the Molecular.charge function is working properly	rpmuller	More...				over 18 years ago
Added documentation. Not sure why Ints and MINDO3 are showing up as being modified	rpmuller	More...				over 18 years ago
Modified Molecule.py module to include add_basis and add_grid functions. These do not return anything, but simply define Molecule.basis and Molecule.grid. The constructors are considerably nicer than Ints.get_basis() and MolecularGrid.MolecularGrid(), since they allow more different arguments to be specified via **kwargs.	rpmuller	More...				over 18 years ago
Replaced nclosed,nopen = divmod(nel,2) to atoms.get_closedopen(), which can also support spin multiplicity and charge and the like.	rpmuller	More...				over 18 years ago
Renamed PyQuante.basis_*.basis to basis_data, since there were so many things that could conceivably be called 'basis' in the code, and I felt that this removed some of the ambiguity.	rpmuller	More...				over 18 years ago
Updated the test suite to count the number of failures	rpmuller	More...				over 18 years ago
Finished builds for v1.4.0 release	rpmuller	More...				over 18 years ago
Preparations for release 1.4	rpmuller	More...				over 18 years ago

←
1
2
3
4
5
→