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ce43b16fc0
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Fixed bug in PT2 with fast stochastic convergence
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2024-02-28 14:46:23 +01:00 |
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f5bacaa999
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Added generate_cas_space and cas_complete
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2024-01-10 11:09:17 +01:00 |
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3f38c0a9da
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-25 19:29:20 +02:00 |
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88010afecd
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added jastrow mu(r) which seems to work
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2023-10-25 15:11:34 +02:00 |
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8b34372baa
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Merged erf modules, and moved mu_erf into hamiltonian module
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2023-10-16 16:18:58 +02:00 |
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541d7f5ff9
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added attachment orbitals
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2023-10-03 20:04:34 +02:00 |
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e35f847341
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Enabled direct integrals in Cholesky
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2023-07-06 17:51:59 +02:00 |
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e82220a6a4
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Working on Cholesky CCSD
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2023-07-06 02:12:42 +02:00 |
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0242e9c376
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Changed formats E to ES
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2023-07-04 22:17:31 +02:00 |
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caa11f20ea
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Fixed singles when no beta exc
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2023-06-10 11:56:07 +02:00 |
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67902d4377
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Removed print_e_conv: should be replaced by python script
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2023-04-24 01:36:49 +02:00 |
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65598f02d3
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00 |
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436b881580
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added thresh_cycle
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2023-03-28 11:21:19 +02:00 |
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2ef2e8044d
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added sort_wf.irp.f
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2023-03-23 11:24:26 +01:00 |
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ba447be2e8
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added sort_wf
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2023-03-23 11:12:02 +01:00 |
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c19f486670
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Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00 |
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29230b175d
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added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00 |
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7da10a66cf
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output print dipole for n_states >= 1 + read_wf true
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2022-03-16 11:42:26 +01:00 |
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6b0162e229
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dipole moments x,y,z
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2022-03-15 16:25:21 +01:00 |
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3d63d39df8
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Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
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2022-03-07 16:41:35 +01:00 |
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Emmanuel Giner
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173ea9eab1
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minor modifs in print_wf.irp.f
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2022-02-15 11:02:39 +01:00 |
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bc71a23ffb
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Bug in molden + bug in print
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2022-01-04 12:53:34 +01:00 |
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Emmanuel Giner
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043543bc15
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merged the threshold_sav
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2021-12-17 18:32:35 +01:00 |
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3b3f7a7de9
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Added truncate_wf
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2021-12-05 22:45:50 +01:00 |
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FiletoRodriguez
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8c52190648
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added src/tools/save_natorb_no_ref.irp.f
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2021-11-30 15:35:19 +01:00 |
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Emmanuel Giner
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8a7d6444ab
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removed some stuffs to clean the CIPSI module
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2021-10-18 08:56:25 +02:00 |
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Emmanuel Giner
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4342169da8
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added no_ov_natorb
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2021-07-22 23:29:13 +02:00 |
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Emmanuel Giner
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233fa3e9bc
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added fcidump_pyscf.irp.f
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2021-07-01 16:14:58 +02:00 |
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Emmanuel Giner
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96b9884017
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added some orbitals freezing in scf utils
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2021-05-10 01:31:34 +02:00 |
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882d8ee350
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Improved print_energy
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2021-03-31 01:47:38 +02:00 |
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Emmanuel Giner
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c1669181b2
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minor changes
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2021-03-15 17:40:37 +01:00 |
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6c930b70f5
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Added restoration of symmetry
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2020-11-11 01:12:52 +01:00 |
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Emmanuel Giner
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c545098af0
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added tools/huckel_guess.irp.f
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2020-10-19 12:20:14 +02:00 |
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Emmanuel Giner
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03445e1a6e
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added hcore_guess in tools
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2020-09-11 12:53:06 +02:00 |
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42b74b743f
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Stupid typo
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2020-09-03 09:27:24 +02:00 |
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6f61e50ba5
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Merge branch 'master' into dev
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2020-09-02 18:53:35 +02:00 |
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25663a89cd
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Fixed print_energy
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2020-07-14 15:23:53 +02:00 |
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amandadumi
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dc0d668f38
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changing molden 'Atoms' label to match coordinate units
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2020-06-16 10:57:24 -04:00 |
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4ccb17a5dd
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Cleaned mo_get for multiple integrals
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2020-05-28 11:57:12 +02:00 |
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Emmanuel Giner LCT
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a659174451
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cleaned some dirty non ascii character
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2020-03-31 18:40:20 +02:00 |
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b4d6ffeffa
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en - ne
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2020-03-24 09:32:16 +01:00 |
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eac877dd44
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Removed dead code
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2020-02-26 23:30:38 +01:00 |
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3cf55e2676
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print_energy.irp.f
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2020-02-26 15:58:14 +01:00 |
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Emmanuel Giner LCT
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40239f100c
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Merge alors
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2019-10-24 13:56:53 +02:00 |
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Emmanuel Giner LCT
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68fa6c332e
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minor modifs
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2019-10-21 17:32:38 +02:00 |
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Emmanuel Giner
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62f82b03c0
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OPENMP TWO-RDM
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2019-07-05 10:31:02 +02:00 |
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5cb411d364
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Add energy components
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2019-06-17 09:39:05 +02:00 |
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6479c294e8
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Updated documentation
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2019-06-15 00:29:13 +02:00 |
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Emmanuel Giner LCT
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cc578279e7
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added rotate mos
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2019-05-09 23:58:36 +02:00 |
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0d2a2fe327
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pseudo check of the symmetry
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2019-04-26 17:56:57 +02:00 |
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