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HyQD
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coupled-cluster
Upstream coupled cluster code
MIT License
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Run new black
#107
Schoyen
closed
1 year ago
0
Citation
#106
gregwinther
closed
1 year ago
0
Add Hellman-Feynman test for ccd, rccd, ccsd, rccsd, oaccd and roaccd.
#105
haakoek
closed
2 years ago
0
Allow for P-Q splitting in OATDCCD and OMP2
#104
haakoek
opened
2 years ago
0
Prototype implementations of CCSDT, CCDT and NOCCDT
#103
haakoek
opened
2 years ago
0
RCCD Lagrangian and test for density matrices
#102
haakoek
closed
2 years ago
1
Implement consistency tests for general and restricted/closed-shell implementations.
#101
haakoek
opened
2 years ago
0
Implement FCI, CCSD, and NOCCD consistency test.
#100
haakoek
opened
2 years ago
0
Implement test for the conservation of the CC Lagrangian after an initial pulse.
#99
haakoek
opened
2 years ago
0
Implement test for trace of one- and two-body density matrices for all methods
#98
haakoek
opened
2 years ago
0
Implement test for one and two-body density matrices by evaluating the CC Lagrangian
#97
haakoek
opened
2 years ago
0
Implement the Hellman-Feynman finite difference test for CC methods.
#96
haakoek
opened
2 years ago
0
Implement test for the CC phase with zero field
#95
haakoek
opened
2 years ago
0
Implement TD-EOM-CC for linear spectroscopy
#94
haakoek
opened
2 years ago
0
Reference energy for orbital-adaptive methods
#93
haakoek
closed
2 years ago
1
RCCSD two body density matrix
#92
haakoek
closed
2 years ago
0
CCSD energies
#91
haakoek
closed
2 years ago
1
CCSD two body density matrix
#90
haakoek
closed
2 years ago
0
Move t1_transform_integrals from CC2 to CC
#89
einaur
opened
2 years ago
0
Use systems compute_reference_energy when evaluating the ccsd energy.
#88
haakoek
closed
2 years ago
0
TDRCC2 test deprecated.
#87
haakoek
opened
2 years ago
1
Rcc2 missing terms in l1 equation
#86
haakoek
closed
2 years ago
7
CCD rho_abij factorized
#85
haakoek
closed
2 years ago
0
Rnoccd kappa rhs
#84
haakoek
closed
2 years ago
0
Fix index order in diagonal blocks of rcc2 and rccsd ob density matrices
#83
haakoek
closed
2 years ago
0
Compute reference energy in RCCSD
#82
haakoek
closed
2 years ago
0
oaccd/roaccd orbital derivative right-hand sides
#81
haakoek
opened
2 years ago
0
Use latest Python version
#80
Schoyen
closed
3 years ago
0
Add functions computing the two-body expectation
#79
Schoyen
closed
3 years ago
0
Function computing the two-body expectation values
#78
Schoyen
closed
3 years ago
1
Use compact form for kappa derivatives and use contract.
#77
haakoek
closed
3 years ago
0
Do not use self.contract
#76
haakoek
closed
3 years ago
0
Replace np.einsum with contract from opt_einsum
#75
haakoek
closed
3 years ago
3
Update black for misc. files
#74
haakoek
closed
3 years ago
2
Rccsd intermediates
#73
haakoek
closed
3 years ago
1
Add restricted omp2
#72
haakoek
closed
3 years ago
0
Build documentation using Github actions
#71
Schoyen
opened
3 years ago
0
Remove gristmill right hand sides in rccd
#70
haakoek
closed
3 years ago
1
Same sign convention in orbital rotations as in OACC
#69
haakoek
closed
3 years ago
0
Roaccd fix
#68
haakoek
closed
3 years ago
0
Function for eta right hand side
#67
haakoek
closed
3 years ago
0
Add p-space equations for ROACC and ROATDCCD
#66
haakoek
closed
3 years ago
0
Compute energy using trace over density matrices in roaccd
#65
haakoek
closed
3 years ago
0
Fix tests
#64
haakoek
closed
3 years ago
0
Use eta right hand sides for kappa up and kappa down right hand sides
#63
haakoek
closed
3 years ago
0
cc2
#62
Benedicte
closed
3 years ago
0
Store both coefficients and amplitudes as attributes
#61
Schoyen
opened
3 years ago
0
Test for correct system type
#60
Schoyen
opened
3 years ago
0
Fix the time-dependent tests
#59
Schoyen
closed
3 years ago
0
added rcc2 with tests and examples, attempt 2
#58
Benedicte
closed
3 years ago
0
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