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DSRG-MRPT2 PySCF implementation #1

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a2a452b
Initial commit
brianz98 Sep 18, 2023
feaafd9
Merge branch 'pyscf:master' into dsrg-mrpt
brianz98 Sep 18, 2023
8ea0617
Infrastructure work
brianz98 Sep 18, 2023
87402a1
Shuhang Li: State-specific spin-adapted DSRG-MRPT2
shuhangli98 Sep 20, 2023
6c4271e
Working SF-DSRG-MRPT2 with no bells and whistles.
brianz98 Sep 22, 2023
f371b6e
Remove DSRG.py
brianz98 Sep 23, 2023
3335f16
Modify test case to use mc2step, add asserts
brianz98 Sep 24, 2023
cf6c338
Enable state-averaging.
brianz98 Sep 24, 2023
20c953b
Enable density fitting and batching.
shuhangli98 Sep 24, 2023
6c03ecd
Merge branch 'dsrg-mrpt' of https://github.com/evangelistalab/pyscf i…
shuhangli98 Sep 24, 2023
22c054e
Small changes
shuhangli98 Oct 1, 2023
a9dced2
Implement partial relaxation
brianz98 Oct 2, 2023
ea2ec45
Fix a few contractions, complete code for partial ref relaxation.
brianz98 Oct 3, 2023
8c5b499
Add state averaing to ref relaxation, remove the 'root' class argumen…
brianz98 Oct 3, 2023
867410b
Small bugfix for SA, standardize einsums.
brianz98 Oct 3, 2023
ee0493a
Code cleanup, preparation for iterative ref relaxation.
brianz98 Oct 3, 2023
8ae3ff4
Density fitting for state-averaging
shuhangli98 Oct 5, 2023
e8036e9
Merge branch 'dsrg-mrpt' of https://github.com/evangelistalab/pyscf i…
shuhangli98 Oct 5, 2023
da3ca56
The V has been changed from ndarray to dictionary for direct computat…
shuhangli98 Oct 5, 2023
300c01b
Implement iterative relaxation, new N2 test.
brianz98 Oct 6, 2023
a626ee6
Set appropriate state averaging parameters automatically, return the …
brianz98 Oct 6, 2023
481f3c0
Change SA warning to error, minor formatting.
brianz98 Oct 6, 2023
b7e4108
Implement .density_fit() method for DSRG
brianz98 Oct 8, 2023
d41933a
Fix reference relaxation for high spin
brianz98 Nov 17, 2023
a4c61ec
Einsum optimize
shuhangli98 Nov 21, 2023
34664ad
Merge origin/master into dsrg-mrpt
brianz98 May 27, 2024
b19e09a
Move tests to dedicated test file
brianz98 Jun 4, 2024
ebfeaf4
Optimize canonicalize
brianz98 Jun 4, 2024
bb8baec
More opt
brianz98 Jun 4, 2024
f1d4445
More opt
brianz98 Jun 4, 2024
ffb2d59
Optimize T2 build
brianz98 Jun 5, 2024
32f525a
Optimize T1 build
brianz98 Jun 5, 2024
25a99cb
Fix race condition
brianz98 Jun 5, 2024
25514fd
Optimize load balanacing for omp
brianz98 Jun 5, 2024
ed9fdab
Optimize DF loops
brianz98 Jun 5, 2024
07b2e82
Optimize renormalize F/V
brianz98 Jun 5, 2024
9940e46
Clean up
brianz98 Jun 5, 2024
b625702
some forte results
shuhangli98 Jun 7, 2024
f7c95cb
add forte results
shuhangli98 Jun 7, 2024
3c36214
Fix relaxation fci solver
brianz98 Jun 10, 2024
fde977a
All tests now validated with Forte and pass
brianz98 Jun 10, 2024
40e73eb
Merge remote-tracking branch 'origin' into dsrg-mrpt
brianz98 Jun 19, 2024
85135cf
Merge remote-tracking branch 'pyscf/master' into dsrg-mrpt
shuhangli98 Jun 23, 2024
19071a4
Merge branch 'master' into dsrg-mrpt
brianz98 Jul 8, 2024
7ba3378
Merge branch 'master' into dsrg-mrpt
shuhangli98 Jul 12, 2024
18bf44a
Merge branch 'master' into dsrg-mrpt
shuhangli98 Jul 22, 2024
d0d36d3
Merge branch 'master' into dsrg-mrpt
shuhangli98 Jul 30, 2024
c67deaa
Fix bug in GHF-X2C dipole function (#2396)
sunqm Sep 7, 2024
3dc4547
Fix FCI wfn symmetry validation code for Dooh symmetry (fix #2383)
sunqm Sep 2, 2024
5a18d3f
Merge branch 'master' into dsrg-mrpt
shuhangli98 Sep 11, 2024
943d39a
fix SymAdaptedGHF.eig for complex orbitals
hczhai Sep 16, 2024
136e416
add int1e_ovlp for fcidump to scf
hczhai Sep 16, 2024
e19c0b7
The missing quadrature adjustment in treutler_ahlrichs radial grids (…
sunqm Sep 26, 2024
ff8d81b
Updates for DF auxiliary basis generation (#2285)
sunqm Sep 26, 2024
410d960
Release 2.7 (#2407)
sunqm Sep 26, 2024
53f5954
Merge branch 'master' into dsrg-mrpt
shuhangli98 Oct 11, 2024
fd6a601
add link to news page
fishjojo Oct 11, 2024
13b6627
Merge pull request #2462 from fishjojo/news
gkc1000 Oct 12, 2024
c305a63
Fix an error in the native interface to the Basis Set Exchange
susilehtola Oct 17, 2024
0ada19a
integral screening for gaunt and breit term (#2437)
xubwa Oct 19, 2024
25eaa95
fix uccsd failing for empty active space
fishjojo Oct 9, 2024
bb9caf7
add ccpy extension
fishjojo Oct 26, 2024
ed8c68d
Improve error message for ao2mo module (fix #2473)
sunqm Oct 20, 2024
d0d0e06
Update 09-band_ase.py
juanjoaucar Oct 16, 2024
77d13c7
Fix compiling issues. Remove the non-standard ffsll function (#2449)
sunqm Oct 27, 2024
4b63d1c
Update test tolerances (#2482)
awvwgk Oct 30, 2024
b519c3d
Adds COSMO-RS functionality (#2480)
IvanChernyshov Oct 30, 2024
e66bb81
`SCFWithSolvent.get_fock` no longer requires specifying `dm` as keywo…
kvkarandashev Oct 29, 2024
c447280
refactor dfmp2 & rpa (#2418)
hongzhouye Nov 4, 2024
6683747
Fixes calculating exchange integrals when only_dfj=True, issue #2456 …
jonas-greiner Nov 4, 2024
360e6b7
Update 04-input_basis.py
steto123 Nov 7, 2024
13c9926
Add minimally augmented basis sets
awvwgk Nov 8, 2024
3214578
Fix dump_chk in UCASSCF (fix #2432)
sunqm Nov 4, 2024
74840cd
Integer overflow due to the type casting issue in numpy-2.0 (fix #2481)
sunqm Nov 4, 2024
6c37a90
Periodic stability analysis update to match with molecular version
ethanvo Oct 24, 2024
1761a03
Fix: add missing conj() to t2 amps in init_amps of gccsd and uccsd ro…
rhkim79 Nov 9, 2024
09b7f59
fix mp2 compile errors (#2511)
chillenb Nov 10, 2024
a19bb91
limit effects of NumPy 2 type promotion
chillenb Nov 9, 2024
0968f0d
Add functions to read and write Cell geometry including lattice vecto…
tberkel Nov 10, 2024
008b8a9
Parallel in-place matrix transposition and scaling (#2507)
chillenb Nov 10, 2024
2c7f762
Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods
awvwgk Nov 10, 2024
903aacb
Fix iterative damping error (#2524)
mkrompiec Nov 16, 2024
8420273
Update the blacklist of dispersion correction
wxj6000 Nov 18, 2024
612d956
some lightweight array helper functions (#2515)
chillenb Nov 25, 2024
8215a21
Fix biased implementation for the becke radi method (#2499)
tvogels Nov 25, 2024
9f8fe30
Verify Examples (#2379)
matthew-hennefarth Nov 25, 2024
5cdaeae
Merge branch 'master' into dsrg-mrpt
shuhangli98 Dec 1, 2024
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add forte results
  • Loading branch information
shuhangli98 committed Jun 7, 2024
commit f7c95cb1af15c12e0196d0017a77519d50200eb0
2 changes: 2 additions & 0 deletions pyscf/mrpt/test/test_dsrg_mrpt2.py
Original file line number Diff line number Diff line change
Expand Up @@ -161,6 +161,8 @@ def test_water_sa_casscf(self):
e_sa = pt.kernel()
self.assertAlmostEqual(e_sa[0], -76.11686746968063, delta=1.0e-6)
self.assertAlmostEqual(e_sa[1], -75.75217542707877, delta=1.0e-6)
# -76.116867427126
# -75.713943178963

def test_water_cation_doublet_casscf(self):
mc = mcscf.CASSCF(mfh2op, 4, 3)
Expand Down