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17d20c6880
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removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0
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2022-06-30 18:02:04 +02:00 |
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eginer
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25201fc4be
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added Abdallah's non hermit davidson
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2022-06-29 17:46:27 +02:00 |
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eginer
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eb4d6f254f
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added Abdallah's non hermit davidson
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2022-06-29 17:44:04 +02:00 |
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eginer
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d597033ef5
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2022-06-17 15:04:52 +02:00 |
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eginer
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a407d7e156
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added test_ueg_self_contained.irp.f
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2022-06-17 15:04:32 +02:00 |
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eginer
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e99e976c22
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added pbe_ueg_self_contained.irp.f
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2022-06-15 19:39:01 +02:00 |
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Emmanuel Giner
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a99cfc82aa
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Merge pull request #193 from QuantumPackage/dev
Dev
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2022-03-28 23:46:42 +02:00 |
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5d7da0567a
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Merge pull request #194 from Ydrnan/qp2_dev
cis: add excitation energies in eV
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2022-03-28 23:27:51 +02:00 |
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511a80e062
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add excitation energies in eV
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2022-03-28 20:08:35 +02:00 |
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eginer
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900e010395
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Merge branch 'dev' into cleaning_dft
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2022-03-28 16:49:04 +02:00 |
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eginer
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db08b90945
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added save_wf_unormalized
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2022-03-28 16:48:24 +02:00 |
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1dac2bd9b2
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Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
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2022-03-28 16:43:32 +02:00 |
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1a890a78df
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dsqrt
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2022-03-25 09:32:56 +01:00 |
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e63fa3fdd5
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Fixed tooth_width=0.0
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2022-03-25 09:30:43 +01:00 |
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bda8951042
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remove print
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2022-03-24 16:18:51 +01:00 |
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8a759e6a94
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csf remove do while loops
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2022-03-24 16:14:31 +01:00 |
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22b28fc774
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csf fix segfault
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2022-03-22 10:49:39 +01:00 |
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b70ae8dc58
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Merge pull request #191 from Ydrnan/qp2_dev
output print dipole for n_states >= 1 + read_wf true
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2022-03-16 13:42:42 +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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44d953b47c
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Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
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2022-03-16 10:26:33 +01:00 |
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cf96b74b52
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Remove debug
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2022-03-16 10:26:18 +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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199a48c98d
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-03-10 11:41:32 +01:00 |
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27dc0c06ae
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Optimize PT2
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2022-03-10 00:55:23 +01:00 |
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416ff24ff4
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Fixed previous commit
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2022-03-09 10:40:30 +01:00 |
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25c50aab59
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Improving PT2
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2022-03-09 10:23:27 +01:00 |
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0c8f5e5f0b
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Accelerating PT2 again
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2022-03-08 23:43:29 +01:00 |
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6b118362df
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Accelerating PT2 again
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2022-03-08 23:30:13 +01:00 |
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cef2ab8a91
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Accelerated PT2
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2022-03-08 11:24:17 +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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eginer
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980b48d906
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added the possibility to unset frozen core orbitals
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2022-03-07 16:36:35 +01:00 |
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f1cb9b79a4
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Merge olympe:qp2 into dev
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2022-03-05 15:31:49 +01:00 |
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789dacb6af
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2022-03-05 15:31:21 +01:00 |
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39c00dd990
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Better sorting in spindeterminants
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2022-03-05 15:31:16 +01:00 |
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12cbde2289
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-02-23 17:56:29 +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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95638079d7
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Merge pull request #188 from v1j4y/n_csf_fix
Trying to fix n_CSF
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2022-02-08 00:03:21 +01:00 |
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v1j4y
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c6acad0b0a
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Trying to fix csf.
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2022-02-08 00:01:08 +01:00 |
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7770e4df58
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Fixing CSF
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2022-02-07 23:34:09 +01:00 |
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64d80fd273
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Fix CSF
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2022-02-07 11:02:54 +01:00 |
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753399f40c
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Fix CSF
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2022-02-07 10:58:57 +01:00 |
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27ef2ff39f
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Fix Davidson
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2022-02-04 15:01:08 +01:00 |
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d428b721b2
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FIxed bug in CSF
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2022-02-04 11:09:33 +01:00 |
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dc42b639af
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Minor changes
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2022-01-28 20:50:10 +01:00 |
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bd188abd39
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Merge olympe:qp2 into dev
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2022-01-28 20:16:25 +01:00 |
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d84e3fa236
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Dressed davidson with CSF
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2022-01-28 20:16:01 +01:00 |
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1824e23ab4
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-01-25 22:41:05 +01:00 |
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a07b27411a
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Merge branch 'master' into dev
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2022-01-25 22:41:01 +01:00 |
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afb2210175
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Fix error message in configure
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2022-01-25 22:40:01 +01:00 |
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Emmanuel Giner
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a65902aa33
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fixed bug in Laplacians
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2022-01-25 18:20:03 +01:00 |
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