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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-16 11:03:49 +01:00
Commit Graph

931 Commits

Author SHA1 Message Date
eginer
4e35f9dbf6 does not work 2023-03-15 11:55:03 +01:00
eginer
a284f6f9d8 removed STUPID DAMN BUG in ordering of psi_selectors for TC 2023-03-14 23:49:38 +01:00
AbdAmmar
bea45d618f
Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
2023-03-14 21:27:45 +01:00
Abdallah Ammar
859f8653de tc_scf added var_tc option 2023-03-14 21:18:19 +01:00
bbaae4f8f5
Merge pull request #263 from Ydrnan/dev-stable-cc
utils_cc, ccsd, ccsd(t) + tests
2023-03-13 15:26:00 +01:00
fadbddc869 add ccsd 2023-03-13 14:08:32 +01:00
f0d9b37678 provider open shell 2023-03-13 14:03:54 +01:00
9495d490ba fix test cisd 2023-03-13 10:25:39 +01:00
0682ee18ab utils cc 2023-03-13 09:38:35 +01:00
46d0a7388b clean 2023-03-11 23:40:52 +01:00
0b728d62e7 update doc 2023-03-11 23:29:02 +01:00
86974ea2d4 molecular properties in cipsi 2023-03-11 22:36:20 +01:00
b16a6c7d53 add molecular properties 2023-03-11 22:31:57 +01:00
8f8001fd09 add some conversions factors 2023-03-11 22:12:48 +01:00
6b3487aa0a typo 2023-03-10 20:19:17 +01:00
457af47323 add one body transition density matrix 2023-03-10 20:15:29 +01:00
f5dc20a29f tests cisd w frozen core 2023-03-10 17:46:30 +01:00
1c5db564b2 cisd conversion Ha eV, (Q) if n_elec >= 4 2023-03-10 17:34:57 +01:00
Abdallah Ammar
4a23b63a42 Merge branch 'dev-stable' into dev-stable-tc-scf 2023-03-04 14:33:43 +01:00
Abdallah Ammar
e436e22f2a remove Gauss_Prod when expo = 0 2023-03-04 14:28:29 +01:00
eginer
3a6a514186 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-03-04 13:18:36 +01:00
Emmanuel Giner
c1b2f8c232
Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
2023-03-04 13:07:58 +01:00
eginer
46dfb551a8 modified the factor two in rdm 2023-03-04 13:07:12 +01:00
Abdallah Ammar
dac3215a65 tc_scf v1 of combin 2023-03-04 02:43:33 +01:00
Abdallah Ammar
6e7ca02ed1 bi_ort_ints: combined 2023-03-04 02:31:04 +01:00
Abdallah Ammar
ec082f641b tc_keywords: combined 2023-03-04 02:24:16 +01:00
Abdallah Ammar
5b58b062d9 non_h_ints_mu: combined 2023-03-04 02:19:15 +01:00
Abdallah Ammar
10b461f5a2 tc_scf: combined 2023-03-04 02:10:45 +01:00
67e1477af8
Merge pull request #252 from QuantumPackage/dev-stable-rdm
Only one convention for TWO-rDM and all factors updated for basis_correction
2023-02-27 22:55:44 +01:00
eginer
b51d72d5b9 changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor 2023-02-27 19:00:17 +01:00
eginer
8515fcf93f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
eginer
c95f1ee0ac changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2 2023-02-27 17:42:44 +01:00
eginer
fd63ab1355 state_av_full_occ_2_rdm_aa_mo work 2023-02-27 17:33:43 +01:00
eginer
3ba5d3b540 factor two introduced in non active only non state average two-rdm, it works with example.irp.f 2023-02-27 15:45:09 +01:00
eginer
fe27080069 beginning to introduce a factor 2 in two-rdm 2023-02-27 15:27:39 +01:00
eginer
b2e43b7995 minor changes in documentations of mo_bi_orth_bipole 2023-02-27 11:44:35 +01:00
2b57c07282 more efficient restore symmetry 2023-02-25 01:37:41 +01:00
eginer
274e903d3c added spin density 2023-02-24 21:38:09 +01:00
eginer
4f071a59fb added tc_spin_density 2023-02-24 21:25:36 +01:00
eginer
ef3a52f54d added write_pt_charges.py 2023-02-23 16:38:40 +01:00
eginer
656709b7c1 added tc spin density 2023-02-23 16:12:00 +01:00
eginer
5aab702257 removed stupid print in dft_utils_in_r/dm_in_r.irp.f 2023-02-21 18:20:15 +01:00
eginer
e68c2cbf4b Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-02-19 10:51:22 +01:00
eginer
342a337b46 added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f 2023-02-19 10:51:07 +01:00
43704f8fc7 Accelerated 4idx transformation 2023-02-16 18:34:47 +01:00
edb1b43563 Updated PT2 2023-02-16 14:15:15 +01:00
8429ff9f76 Fix sort 2023-02-16 11:00:25 +01:00
fc84142b5d Fix binom with .99999 and introduce function for 2x2 diag 2023-02-16 10:47:20 +01:00
80346a781d Conversion factors 2023-02-16 10:46:16 +01:00
9a429e35c8 Sorting with C stdlib 2023-02-16 10:45:53 +01:00
af120b30c5 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-16 10:11:10 +01:00
9755fb812c Merge branch 'master' into dev-stable 2023-02-15 16:42:51 +01:00
e12f13598a Fixed HCore guess with spherical MOs 2023-02-15 16:26:33 +01:00
eginer
69f014bc9c added nuclear repulsion in the diagonal TC matrix element bi_ortho 2023-02-14 23:45:15 +01:00
eginer
8817145e27 minor modifs 2023-02-13 20:12:33 +01:00
d84092a29d Added utils_trust_region directory 2023-02-08 16:45:04 +01:00
f947412a16 Minor changes 2023-02-08 16:41:35 +01:00
0e576f519e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-08 16:33:52 +01:00
81ca29427a
Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-02-08 16:33:30 +01:00
eginer
dc4d794261 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-02-08 15:12:21 +01:00
eginer
a4544e229a Removed useless non biorthonormal three-body integrals 2023-02-08 15:06:38 +01:00
f2724461cd Update print in PT2 2023-02-08 14:44:49 +01:00
eginer
e3fa3b717e changed names in ezfio functions in ortho_three_e_ints 2023-02-08 14:37:25 +01:00
eginer
601c27ccd4 changed names in ezfio functions in ortho_three_e_ints 2023-02-08 14:08:49 +01:00
eginer
261ff40044 added test in fci_tc_bi_ortho 2023-02-08 14:02:00 +01:00
eginer
26bdbf7193 modified cipsi_tc_bi_ortho/selection.irp.f 2023-02-08 10:55:03 +01:00
eginer
b258a2f154 added fci_tc and cipsi_tc_bi_ortho 2023-02-07 17:28:11 +01:00
eginer
80b66dee79 added 2023-02-07 17:24:09 +01:00
eginer
5bd19df0bc added tc_bi_ortho 2023-02-07 17:07:49 +01:00
eginer
00081668f2 renamed three_body_ints in ortho_three_e_ints 2023-02-07 16:50:54 +01:00
eginer
cc16cea1b0 cleaning in tc_scf 2023-02-07 16:45:10 +01:00
Emmanuel Giner
2e82f6277c
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
Dev stable pt charges
2023-02-07 13:53:38 +01:00
Emmanuel Giner
dd7f6ad0d3
Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-02-07 13:46:48 +01:00
eginer
d6ed501c91 added a proper test for tc_scf 2023-02-07 13:43:37 +01:00
eginer
2ec8b1f34c added missing bi_ort_ints 2023-02-07 13:27:19 +01:00
eginer
c341718982 fixed the 10.hf.bats 2023-02-07 13:23:00 +01:00
eginer
cf0c8e75ae added point charges test 2023-02-07 13:13:14 +01:00
eginer
766fabf1d2 point charges work 2023-02-07 12:50:33 +01:00
eginer
a4bb488d64 tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh 2023-02-06 19:26:58 +01:00
eginer
ca4cdf56d5 added non_hermit_dav 2023-02-06 19:03:22 +01:00
eginer
3a68b36515 added three_body_ints 2023-02-06 19:02:19 +01:00
eginer
4472a6d9be non_h_ints compiles 2023-02-06 19:00:35 +01:00
eginer
17d8197a67 added ao_many_one_e_ints/ bi_ortho_mos/ 2023-02-06 18:17:56 +01:00
6a25c3edc9 Update zmq module with fortran preprocessor 2023-02-06 18:02:11 +01:00
5f99e463c7 gitignore 2023-02-06 18:00:29 +01:00
d387ee549a Fix compilation with gfortran 2022-11-01 10:21:36 +01:00
71693637b6 Fix normalization in qp_edit 2022-09-15 18:12:27 +02:00
c8109a1f51 Fixing tests 2022-08-29 15:45:09 +02:00
058cf26ae4 Update test values 2022-08-29 15:31:05 +02:00
0a254628e5 Update test values 2022-08-29 15:31:05 +02:00
a1ed2282fa Adjust tests 2022-04-13 19:54:14 +02:00
8d304f19e3
Merge pull request #198 from kossoski/dev
Dev
2022-04-13 18:47:05 +02:00
3762409767 Fixed ref values for tests 2022-04-13 17:58:24 +02:00
8cbabc6494 Fixed ref values for tests 2022-04-13 13:40:04 +02:00
kossoski
62c28db6da correction 2022-04-13 13:32:14 +02:00
kossoski
69138a2d25 Hierarchy CI 2022-04-13 13:25:39 +02:00
52c460367d fix error pt2 2022-04-11 13:55:00 +02:00
e6d0835657 fix error pt2 from det already in the wf 2022-04-08 17:21:03 +02:00
bd74e84bb1
Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
2022-04-05 16:28:34 +02:00
e3e4036921 Fix psi_det_size 2022-04-05 16:15:51 +02:00