eginer
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14edfa839b
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added full three body
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2023-09-13 18:42:50 +02:00 |
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6ba3f48acb
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added general Slater rules
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2023-09-13 18:28:52 +02:00 |
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3f95bf40ed
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tc-two-rdm broken ...
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2023-09-13 12:58:26 +02:00 |
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2ff59e6869
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-01 11:35:54 +02:00 |
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ff9a57c978
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added some stuffs for TC-CASSCF
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2023-09-01 11:35:28 +02:00 |
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a398fb332b
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 16:00:40 +02:00 |
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eginer
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b325eb66a5
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-22 13:56:31 +02:00 |
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50f2fb0bfa
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all gradients are OK !
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2023-08-22 13:48:01 +02:00 |
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c0b221f647
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Change defaults in mo_optimization
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2023-08-22 11:27:36 +02:00 |
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c1704e7841
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 10:58:18 +02:00 |
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7afc7e5fa4
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OpenMP in MO optimization
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2023-08-22 10:49:59 +02:00 |
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eginer
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99d856570a
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 17:29:17 +02:00 |
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b2fa6b0b9c
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inactive --> active gradient are OK for real !
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2023-08-21 17:28:56 +02:00 |
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30c238656f
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Gradient for inactive-->virtual work
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2023-08-21 10:06:58 +02:00 |
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e2416a2d68
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Fix openMP compilation in CCSD
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2023-08-21 10:05:48 +02:00 |
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2201733dbe
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 09:56:09 +02:00 |
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a4d7648bb0
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Fix segfault in cholesky due to array syntax
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2023-08-21 09:56:07 +02:00 |
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6b56e213d8
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right two-body inactive-virtual gradients implemented
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2023-08-17 18:17:46 +02:00 |
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0ffaf820a2
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tc two rdm works for O CISD in biorthonormal basis
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2023-08-16 18:10:00 +02:00 |
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5dc4fb2928
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naive two rdm in tc works for He in cisd and bi ortho orbitals
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2023-08-16 14:06:29 +02:00 |
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eginer
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a15055e964
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optimization of one-body TC-CASSCF gradients
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2023-08-10 17:26:33 +02:00 |
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cc20c97eda
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all the one-body gradients are correct for TC-CASSCF
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2023-08-10 17:07:40 +02:00 |
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ee2c470054
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clarified the TC-CASSCF gradients
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2023-08-10 15:58:31 +02:00 |
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1a2632c280
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added condition in lccsd
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2023-08-09 16:59:47 +02:00 |
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0440def363
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added lccsd
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2023-08-09 16:23:09 +02:00 |
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9eba86fea0
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-07 17:41:40 +02:00 |
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eginer
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c945e027c0
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fixed a bug in psi_selectors_coef
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2023-08-07 16:56:10 +02:00 |
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eginer
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c6b50d5f50
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found a bug in left-right coefficients in perturbation
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2023-08-07 16:39:53 +02:00 |
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cc7b97c09b
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Cleaning in C
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2023-08-05 01:47:48 +02:00 |
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bd570b19c1
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fix bug restore_symmetry
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2023-07-17 17:05:48 +02:00 |
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467f756379
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Optimized A1 in CCSD
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2023-07-16 20:04:17 +02:00 |
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4ad7765127
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Minor changes
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2023-07-12 18:56:13 +02:00 |
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fba2fefb19
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Moved loop
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2023-07-12 18:33:18 +02:00 |
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d4574f24d9
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Reduced memory in CCSD
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2023-07-12 12:34:48 +02:00 |
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1e390d8357
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Reduce memory
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2023-07-11 23:50:31 +02:00 |
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349f956e1c
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Super fast cholesky
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2023-07-11 22:33:43 +02:00 |
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9e833cc476
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Improve memory control
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2023-07-11 22:17:40 +02:00 |
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8c65e01eed
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I/O in Cholesky
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2023-07-11 17:31:58 +02:00 |
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64ee4eab75
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Removed all vvv in CCSD
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2023-07-11 15:13:01 +02:00 |
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eginer
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b3b080929b
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fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok
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2023-07-11 01:56:28 +02:00 |
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d8fa7f03b0
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-07-10 23:38:33 +02:00 |
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326dbe7740
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Removed vvov
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2023-07-10 23:32:43 +02:00 |
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b4a2e9bd76
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Fixed cholesky for tiny thresholds
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2023-07-10 23:32:05 +02:00 |
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eginer
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8729a7ca45
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inactive --> virtual one-e term gradient ok
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2023-07-10 23:24:12 +02:00 |
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44956060e7
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Removed vvv arrays
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2023-07-10 22:50:15 +02:00 |
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eginer
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2d383d09c6
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routine htilde_mu_mat_opt_bi_ortho works
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2023-07-10 18:56:01 +02:00 |
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9ce6eb78c8
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Cholesky in CCSD
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2023-07-10 13:30:51 +02:00 |
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eginer
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8c4a7226cd
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minor changes
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2023-07-10 11:32:06 +02:00 |
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073aef70b8
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Inlined function in integrals
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2023-07-07 21:54:06 +02:00 |
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4237fa888f
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Get total memory
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2023-07-07 19:05:46 +02:00 |
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