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b16a6c7d53
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add molecular properties
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2023-03-11 22:31:57 +01:00 |
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8f8001fd09
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add some conversions factors
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2023-03-11 22:12:48 +01:00 |
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7474d39574
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Merge pull request #260 from Ydrnan/dev-stable-add
add one body transition density matrix
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2023-03-11 12:04:57 +01:00 |
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6b3487aa0a
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typo
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2023-03-10 20:19:17 +01:00 |
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457af47323
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add one body transition density matrix
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2023-03-10 20:15:29 +01:00 |
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d4ea7fe7e6
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Merge pull request #259 from Ydrnan/fix_cisd
Fix cisd
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2023-03-10 18:19:48 +01:00 |
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f5dc20a29f
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tests cisd w frozen core
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2023-03-10 17:46:30 +01:00 |
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1c5db564b2
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cisd conversion Ha eV, (Q) if n_elec >= 4
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2023-03-10 17:34:57 +01:00 |
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AbdAmmar
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7c1da055aa
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Merge pull request #257 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-03-04 17:45:44 +01:00 |
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AbdAmmar
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298c91f718
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Merge pull request #256 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-03-04 14:40:32 +01:00 |
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Abdallah Ammar
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4a23b63a42
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-04 14:33:43 +01:00 |
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AbdAmmar
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b6159537e2
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Merge pull request #1 from QuantumPackage/dev-stable
Dev stable
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2023-03-04 14:32:42 +01:00 |
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Abdallah Ammar
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e436e22f2a
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remove Gauss_Prod when expo = 0
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2023-03-04 14:28:29 +01:00 |
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Emmanuel Giner
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8d0bdf2ae0
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Merge pull request #255 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-03-04 13:42:43 +01:00 |
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eginer
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3a6a514186
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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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2023-03-04 13:18:36 +01:00 |
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Emmanuel Giner
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90cb7244c2
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Merge pull request #254 from QuantumPackage/dev-stable
Dev stable
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2023-03-04 13:18:13 +01:00 |
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Emmanuel Giner
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c1b2f8c232
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Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
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2023-03-04 13:07:58 +01:00 |
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eginer
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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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Abdallah Ammar
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dac3215a65
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tc_scf v1 of combin
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2023-03-04 02:43:33 +01:00 |
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Abdallah Ammar
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6e7ca02ed1
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bi_ort_ints: combined
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2023-03-04 02:31:04 +01:00 |
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Abdallah Ammar
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ec082f641b
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tc_keywords: combined
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2023-03-04 02:24:16 +01:00 |
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Abdallah Ammar
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5b58b062d9
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non_h_ints_mu: combined
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2023-03-04 02:19:15 +01:00 |
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Abdallah Ammar
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10b461f5a2
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tc_scf: combined
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2023-03-04 02:10:45 +01:00 |
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67e1477af8
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Merge pull request #252 from QuantumPackage/dev-stable-rdm
Only one convention for TWO-rDM and all factors updated for basis_correction
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2023-02-27 22:55:44 +01:00 |
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eginer
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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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eginer
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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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eginer
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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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eginer
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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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eginer
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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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eginer
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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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eginer
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b2e43b7995
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minor changes in documentations of mo_bi_orth_bipole
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2023-02-27 11:44:35 +01:00 |
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60113ee34b
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Merge pull request #251 from Ydrnan/restore_sym
more efficient restore symmetry
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2023-02-25 01:50:22 +01:00 |
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2b57c07282
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more efficient restore symmetry
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2023-02-25 01:37:41 +01:00 |
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eginer
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c29cbc14ed
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-02-24 21:38:34 +01:00 |
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eginer
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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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eginer
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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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75847222c5
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Merge pull request #250 from QuantumPackage/no-crypto
Removed Cryptokit
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2023-02-24 18:20:11 +01:00 |
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5df44b6b56
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Removed Cryptokit
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2023-02-24 18:05:45 +01:00 |
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c4445d9a61
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Fix qp2_dependencies branch
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2023-02-24 16:33:28 +01:00 |
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eginer
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3707519743
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-02-23 16:38:57 +01:00 |
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eginer
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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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eginer
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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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ad02fa9694
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-02-22 09:59:28 +01:00 |
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0d6de7ce3d
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Created codemeta.json
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2023-02-22 09:51:08 +01:00 |
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eginer
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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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810b623743
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Merge pull request #247 from QuantumPackage/dev-stable
Dev stable
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2023-02-21 10:05:30 +01:00 |
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eginer
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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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eginer
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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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