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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
continuous-integration/drone/push Build is failing
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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3a68b36515
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added three_body_ints
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2023-02-06 19:02:19 +01:00 |
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4472a6d9be
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non_h_ints compiles
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2023-02-06 19:00:35 +01:00 |
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17d8197a67
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added ao_many_one_e_ints/ bi_ortho_mos/
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2023-02-06 18:17:56 +01:00 |
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6a25c3edc9
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Update zmq module with fortran preprocessor
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2023-02-06 18:02:11 +01:00 |
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5f99e463c7
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gitignore
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2023-02-06 18:00:29 +01:00 |
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d387ee549a
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Fix compilation with gfortran
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2022-11-01 10:21:36 +01:00 |
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71693637b6
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Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00 |
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c8109a1f51
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Fixing tests
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2022-08-29 15:45:09 +02:00 |
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058cf26ae4
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Update test values
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2022-08-29 15:31:05 +02:00 |
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0a254628e5
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Update test values
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2022-08-29 15:31:05 +02:00 |
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a1ed2282fa
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Adjust tests
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2022-04-13 19:54:14 +02:00 |
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8d304f19e3
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Merge pull request #198 from kossoski/dev
Dev
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2022-04-13 18:47:05 +02:00 |
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3762409767
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Fixed ref values for tests
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2022-04-13 17:58:24 +02:00 |
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8cbabc6494
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Fixed ref values for tests
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2022-04-13 13:40:04 +02:00 |
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kossoski
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62c28db6da
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correction
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2022-04-13 13:32:14 +02:00 |
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kossoski
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69138a2d25
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Hierarchy CI
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2022-04-13 13:25:39 +02:00 |
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52c460367d
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fix error pt2
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2022-04-11 13:55:00 +02:00 |
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e6d0835657
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fix error pt2 from det already in the wf
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2022-04-08 17:21:03 +02:00 |
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bd74e84bb1
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Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
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2022-04-05 16:28:34 +02:00 |
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e3e4036921
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Fix psi_det_size
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2022-04-05 16:15:51 +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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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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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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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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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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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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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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Emmanuel Giner
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188ccf0d06
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removed bug in subroutine of dav_general_mat
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2022-01-20 20:10:50 +01:00 |
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5e7978304d
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Documentation
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2022-01-11 11:25:48 +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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2a98378fca
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Fix basis bugs when working on trexio
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2021-12-30 14:43:14 +01:00 |
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c6261aa99f
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
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2021-12-20 19:12:14 +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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Emmanuel Giner
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9d0e7c7034
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moved a subroutine from determinant to bitmask
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2021-12-17 18:15:47 +01:00 |
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b2cb796d90
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Removed debug prints
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2021-12-10 18:43:05 +01:00 |
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f2e3a12c05
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Updated constant PT2 selection
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2021-12-10 14:35:28 +01:00 |
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