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scfexchange
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Functionalize AOIntegrals and MOIntegrals
#25
avcopan
opened
7 years ago
1
Separate AO from MO integrals
#24
avcopan
closed
7 years ago
0
Incorporate more functional style, pt. I: kill the nuclei/molecule objects
#23
avcopan
closed
7 years ago
0
One orbitals object
#22
avcopan
closed
7 years ago
0
More extensive tests.
#21
avcopan
closed
7 years ago
0
Off-diagonal spin blocks
#20
avcopan
closed
7 years ago
2
Refactor MO type selection
#19
avcopan
closed
7 years ago
0
A wavefunction density matrix interface.
#18
avcopan
closed
7 years ago
1
A method for decomposing spin-orbital tensors into spin blocks
#17
avcopan
opened
7 years ago
0
Add a method for getting proper single-determinant reduced densities
#16
avcopan
closed
7 years ago
1
Refactor orbital transformations?
#15
avcopan
closed
7 years ago
7
Refactor OrbitalInterface
#14
avcopan
closed
7 years ago
1
Remove spin-orbital energies and coefficients from OrbitalsInterface
#13
avcopan
closed
7 years ago
2
Combine functions computing one- and two- electron integrals for the Integrals object.
#12
avcopan
closed
7 years ago
0
Define methods to get the AO/MO core Hamiltonian.
#11
avcopan
closed
7 years ago
1
Improve the handling of the r_matrix argument
#10
avcopan
closed
7 years ago
0
Remove the "save" option.
#9
avcopan
closed
7 years ago
0
Add tests for MO integrals
#8
avcopan
closed
7 years ago
0
Restrict the NuclearFramework object to bohr units
#7
avcopan
closed
7 years ago
0
Add dipole moments
#6
avcopan
closed
7 years ago
0
Include ROHF in tests
#5
avcopan
closed
7 years ago
0
Make orbital energies and coefficients private attributes
#4
avcopan
closed
7 years ago
0
Remove the 'freeze_core' option from the orbitals interface
#3
avcopan
closed
7 years ago
0
Refactor the Molecule object
#2
avcopan
closed
7 years ago
0
Remove dependence on the contracts library.
#1
avcopan
closed
7 years ago
0