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d3f741baca
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Changes Manus
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2023-02-02 14:52:21 +01:00 |
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e0dc64fedb
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Merge pull request #239 from eginer/dev
Dev
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2023-02-02 14:19:02 +01:00 |
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8a52b46b48
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Comments in Davidson
continuous-integration/drone/push Build is failing
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2023-02-01 13:58:05 +01:00 |
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eginer
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a14fa6e5f2
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PT2 TC works
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2023-02-01 13:39:51 +01:00 |
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b26aa6280a
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Revert CISD guess
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2023-01-31 15:20:39 +01:00 |
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70562d6336
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cisd(q) only if n_elec >= 4
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2023-01-31 14:59:10 +01:00 |
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a7ec66026f
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provder for Ha to eV
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2023-01-31 14:59:02 +01:00 |
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f4b5cf7abf
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update au to eV
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2023-01-31 14:57:34 +01:00 |
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1d4ec1ce93
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Update guess in CISD (see f093592124)
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2023-01-31 14:51:53 +01:00 |
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0fbd66d3ec
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Fix missing argument in on_hrmt_diag_split_degen_s_inv_half
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2023-01-31 11:22:51 +01:00 |
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eginer
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81e2d38431
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it does not work that well
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2023-01-31 09:52:23 +01:00 |
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eginer
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33a6b33a76
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now new version is default, but added the possibility to compute the pt2 the old way and to check the new version
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2023-01-30 18:40:49 +01:00 |
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eginer
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57a2ea1f67
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all functions seem to work for TC
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2023-01-30 18:21:00 +01:00 |
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eginer
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0da7756964
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routines to get d1/d2/d0 work in the multi dets case for Be
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2023-01-30 17:16:25 +01:00 |
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eginer
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b0d49f6351
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work in progress for get_d2_good
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2023-01-30 16:32:36 +01:00 |
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eginer
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44ac34bc03
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renamed get_d_cmplx.irp.f to get_d0_good.irp.f
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2023-01-29 18:02:44 +01:00 |
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eginer
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db811bd8d5
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redoing the get_d routines from complex templates: get_d0 works for single det
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2023-01-29 18:02:01 +01:00 |
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eginer
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55750974cd
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rm src/ao_one_e_ints/point_charges.irp.f
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2023-01-27 18:15:32 +01:00 |
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Emmanuel Giner
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a6411cb42a
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Merge pull request #4 from QuantumPackage/dev
Test merge dev
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2023-01-27 18:14:08 +01:00 |
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eginer
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18d186228d
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corrected cipsi_tc_bi_ortho/selection.irp.f with build_fock_tmp_tc
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2023-01-27 18:04:22 +01:00 |
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eginer
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1240b324ce
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corrected big bug introduced before in determinants/fock_diag.irp.f
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2023-01-27 18:01:57 +01:00 |
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045f527676
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Merge branch 'dev' of github.com:eginer/qp2 into eginer-dev
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2023-01-26 14:06:02 +01:00 |
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eginer
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c0f60753c2
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moved the point charges definition in nuclei and added the interaction between the charges and nuclei
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2023-01-26 11:29:36 +01:00 |
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eginer
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af60a02919
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it works with same left and right coefficients for 2 dets in WF
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2023-01-24 13:49:04 +01:00 |
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e1e9ae0941
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fix warning
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2023-01-23 19:04:33 +01:00 |
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600ef80784
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Merge pull request #235 from eginer/dev
continuous-integration/drone/push Build is failing
Optimisation HTC matrix elements
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2023-01-23 16:21:37 +01:00 |
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eginer
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20da577c4f
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added new timing test
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2023-01-22 17:00:55 +01:00 |
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eginer
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d0fecfa845
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parallelized the two electron terms for opt doubles tc
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2023-01-20 18:14:29 +01:00 |
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eginer
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a5ded6cd59
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added providers for the totally symmetrized integrals
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2023-01-20 17:30:08 +01:00 |
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eginer
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9eba8d692d
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optimized all matrix elements with three body terms
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2023-01-20 16:33:37 +01:00 |
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eginer
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ac2ebda9ce
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beginning to work on double exc with optimization
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2023-01-20 15:49:39 +01:00 |
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eginer
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f1137bc883
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beginning to optimize the double excitations for TC
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2023-01-20 14:57:21 +01:00 |
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eginer
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721e0963b9
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working on TC Slater matrix elements
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2023-01-20 11:31:28 +01:00 |
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eginer
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7a144bc1a2
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renamed a file
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2023-01-20 11:20:26 +01:00 |
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eginer
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0011aa2bc2
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TC single excitations H matrix elements work with Fock matrix
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2023-01-20 11:19:38 +01:00 |
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eginer
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f0178d09a2
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diagonal matrix elements work with 3-e a la fock
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2023-01-19 22:34:11 +01:00 |
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eginer
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4ee0802150
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two body part up to single excitations work with fock
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2023-01-19 19:29:26 +01:00 |
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eginer
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1651242fba
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beginning to optimize the single excitations on tc
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2023-01-19 18:45:43 +01:00 |
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eginer
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2e45413f44
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added optimization for Slater_tc in two-e elements
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2023-01-19 17:59:10 +01:00 |
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de3b42551f
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Merge pull request #234 from eginer/dev
continuous-integration/drone/push Build is failing
added the possibility of point charges in the Hamiltonian
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2023-01-19 17:03:29 +01:00 |
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eginer
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ec05b8c329
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added the keyword for point charges in ao_one_e_ints
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2023-01-18 11:40:14 +01:00 |
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eginer
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8ea1b5c023
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added the point charges
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2023-01-18 11:36:15 +01:00 |
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eginer
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7eb14fc0f8
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added point charges with the python script to write the point charges
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2023-01-18 11:20:39 +01:00 |
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66ce35f5db
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bugfix in restore_symmetry
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2023-01-18 09:05:16 +01:00 |
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eginer
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f0c6c54072
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merging with dev
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2023-01-17 17:15:17 +01:00 |
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eginer
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7dc17fd2d3
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trying to have coherent thresholds in cycle for TC ints
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2023-01-17 16:33:40 +01:00 |
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d2f234afb5
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Merge pull request #232 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
avoid uninitialized phase in get_excitation
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2023-01-17 13:50:44 +01:00 |
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e953cf4415
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avoid uninitialized phase in get_excitation
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2023-01-17 13:40:59 +01:00 |
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b101fd398d
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Removed collapse
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2023-01-17 13:38:50 +01:00 |
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2f937cbca4
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Use Yann's restore_symmetry
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2023-01-17 13:07:50 +01:00 |
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