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46dfb551a8
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modified the factor two in rdm
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2023-03-04 13:07:12 +01:00 |
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b51d72d5b9
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changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
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2023-02-27 19:00:17 +01:00 |
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8515fcf93f
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updated DOC for correct normalization of two-rdms
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2023-02-27 17:48:42 +01:00 |
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c95f1ee0ac
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changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
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2023-02-27 17:42:44 +01:00 |
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fd63ab1355
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state_av_full_occ_2_rdm_aa_mo work
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2023-02-27 17:33:43 +01:00 |
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3ba5d3b540
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factor two introduced in non active only non state average two-rdm, it works with example.irp.f
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2023-02-27 15:45:09 +01:00 |
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fe27080069
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beginning to introduce a factor 2 in two-rdm
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2023-02-27 15:27:39 +01:00 |
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274e903d3c
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added spin density
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2023-02-24 21:38:09 +01:00 |
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4f071a59fb
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added tc_spin_density
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2023-02-24 21:25:36 +01:00 |
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ef3a52f54d
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added write_pt_charges.py
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2023-02-23 16:38:40 +01:00 |
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656709b7c1
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added tc spin density
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2023-02-23 16:12:00 +01:00 |
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5aab702257
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removed stupid print in dft_utils_in_r/dm_in_r.irp.f
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2023-02-21 18:20:15 +01:00 |
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e68c2cbf4b
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-02-19 10:51:22 +01:00 |
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342a337b46
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added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f
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2023-02-19 10:51:07 +01:00 |
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43704f8fc7
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Accelerated 4idx transformation
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2023-02-16 18:34:47 +01:00 |
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edb1b43563
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Updated PT2
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2023-02-16 14:15:15 +01:00 |
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8429ff9f76
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Fix sort
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2023-02-16 11:00:25 +01:00 |
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fc84142b5d
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Fix binom with .99999 and introduce function for 2x2 diag
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2023-02-16 10:47:20 +01:00 |
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80346a781d
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Conversion factors
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2023-02-16 10:46:16 +01:00 |
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9a429e35c8
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Sorting with C stdlib
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2023-02-16 10:45:53 +01:00 |
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af120b30c5
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-02-16 10:11:10 +01:00 |
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9755fb812c
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Merge branch 'master' into dev-stable
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2023-02-15 16:42:51 +01:00 |
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e12f13598a
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Fixed HCore guess with spherical MOs
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2023-02-15 16:26:33 +01:00 |
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69f014bc9c
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added nuclear repulsion in the diagonal TC matrix element bi_ortho
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2023-02-14 23:45:15 +01:00 |
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8817145e27
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minor modifs
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2023-02-13 20:12:33 +01:00 |
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d84092a29d
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Added utils_trust_region directory
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2023-02-08 16:45:04 +01:00 |
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f947412a16
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Minor changes
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2023-02-08 16:41:35 +01:00 |
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0e576f519e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-02-08 16:33:52 +01:00 |
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81ca29427a
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Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-02-08 16:33:30 +01:00 |
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dc4d794261
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-02-08 15:12:21 +01:00 |
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a4544e229a
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Removed useless non biorthonormal three-body integrals
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2023-02-08 15:06:38 +01:00 |
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f2724461cd
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Update print in PT2
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2023-02-08 14:44:49 +01:00 |
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e3fa3b717e
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changed names in ezfio functions in ortho_three_e_ints
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2023-02-08 14:37:25 +01:00 |
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601c27ccd4
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changed names in ezfio functions in ortho_three_e_ints
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2023-02-08 14:08:49 +01:00 |
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261ff40044
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added test in fci_tc_bi_ortho
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2023-02-08 14:02:00 +01:00 |
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26bdbf7193
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modified cipsi_tc_bi_ortho/selection.irp.f
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2023-02-08 10:55:03 +01:00 |
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b258a2f154
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added fci_tc and cipsi_tc_bi_ortho
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2023-02-07 17:28:11 +01:00 |
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80b66dee79
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added
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2023-02-07 17:24:09 +01:00 |
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5bd19df0bc
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added tc_bi_ortho
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2023-02-07 17:07:49 +01:00 |
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00081668f2
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renamed three_body_ints in ortho_three_e_ints
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2023-02-07 16:50:54 +01:00 |
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cc16cea1b0
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cleaning in tc_scf
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2023-02-07 16:45:10 +01:00 |
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Emmanuel Giner
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2e82f6277c
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Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
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Dev stable pt charges
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2023-02-07 13:53:38 +01:00 |
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Emmanuel Giner
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dd7f6ad0d3
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Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-02-07 13:46:48 +01:00 |
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d6ed501c91
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added a proper test for tc_scf
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2023-02-07 13:43:37 +01:00 |
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2ec8b1f34c
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added missing bi_ort_ints
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2023-02-07 13:27:19 +01:00 |
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c341718982
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fixed the 10.hf.bats
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2023-02-07 13:23:00 +01:00 |
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cf0c8e75ae
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added point charges test
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2023-02-07 13:13:14 +01:00 |
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766fabf1d2
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point charges work
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2023-02-07 12:50:33 +01:00 |
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a4bb488d64
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00 |
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ca4cdf56d5
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added non_hermit_dav
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2023-02-06 19:03:22 +01:00 |
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