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add mo optimization
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OMP Critial around format_w_error
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Abdallah Ammar
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16a17f021a
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fixed inout problem
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Abdallah Ammar
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e4664975e1
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3d1c307008
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canged h_p to h
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Abdallah Ammar
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ef34717378
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removed s2 penality
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Abdallah Ammar
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948f839952
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print correctly after diag
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Abdallah Ammar
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b1df3d6d03
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save l/r coef after diag
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AbdAmmar
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31178523fc
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Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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last update on davidson S2
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AbdAmmar
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ecfcc42320
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Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:36:10 +02:00 |
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Emmanuel Giner
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3f91ed0bc7
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Merge branch 'dev-stable' into dev-stable-tc-scf
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5cfff229a1
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fixed bug in S2 for TC davidson
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added h_p in davidson diagonalization hS2
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AbdAmmar
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1d4df02362
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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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src/tc_bi_ortho/tc_bi_ortho.irp.f
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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AbdAmmar
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16955745f4
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fixed conflict after TC S^2 merge
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367abb3d70
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S2 OK in TC
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working on S2 for TC: davidson with S2 penalty seems to work
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042159a134
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added h_p in davidson diagonalization hS2
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AbdAmmar
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-04-10 16:17:45 +02:00 |
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AbdAmmar
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709741668e
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bug fixed in print tc integrals
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beginning to work on s2 for TC
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Abdallah Ammar
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2e8ced0eef
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overlap with dgemm
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2023-04-10 16:11:52 +02:00 |
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dee12a7907
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Fix call abort
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2023-04-07 08:03:31 +02:00 |
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AbdAmmar
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5aed62450e
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print tc energy: OK
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AbdAmmar
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ad893e4df4
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TC-orthog problem: ok
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2023-04-03 14:55:02 +02:00 |
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450a80e307
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fixed stupid problem in pt_charges
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2023-04-03 14:32:25 +02:00 |
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AbdAmmar
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8e031bfb46
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tc provide problem solved
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2023-04-01 22:06:32 +02:00 |
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504d46f693
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added print_mos
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AbdAmmar
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26da365110
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf
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2023-04-01 13:26:54 +02:00 |
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AbdAmmar
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0b431b5192
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added NEED for dav
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AbdAmmar
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5f174ef833
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-03-31 10:32:13 +02:00 |
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AbdAmmar
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e076975f90
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few modif in save tc-wf for qmcchem
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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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set the threshold_cycle to 1e-10 by default
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Merge branch 'dev-stable' into dev-stable-tc-scf
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COLLAPSE
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Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-28 13:18:22 +02:00 |
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Abdallah Ammar
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db7384c18e
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few modif for excisted states
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2023-03-28 12:02:28 +02:00 |
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436b881580
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added thresh_cycle
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Added replace_wf in h_apply
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added sort_wf.irp.f
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added sort_wf
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Added qp_extract_cipsi_data.py
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Removed IO READ messages
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e710d26237
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Improve I/O on TC integrals
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29230b175d
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added script_fci_tc.sh
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AbdAmmar
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6370d7fce5
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Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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db0c198788
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merged with debug-fci-tc
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22fb8c17e2
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fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
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AbdAmmar
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002371f29c
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save left_part for qmcchem correctly
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trying to debug some psi_det_generators stuffs in fci_tc_bi
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does not work
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e2162d282d
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non_sym dress: comb
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a284f6f9d8
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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00 |
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AbdAmmar
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bea45d618f
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Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-03-14 21:27:45 +01:00 |
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Abdallah Ammar
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859f8653de
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tc_scf added var_tc option
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bbaae4f8f5
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Merge pull request #263 from Ydrnan/dev-stable-cc
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utils_cc, ccsd, ccsd(t) + tests
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2023-03-13 15:26:00 +01:00 |
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add ccsd
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f0d9b37678
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provider open shell
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2023-03-13 14:03:54 +01:00 |
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9495d490ba
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fix test cisd
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2023-03-13 10:25:39 +01:00 |
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utils cc
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clean
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0b728d62e7
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update doc
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2023-03-11 23:29:02 +01:00 |
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86974ea2d4
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molecular properties in cipsi
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b16a6c7d53
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add molecular properties
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8f8001fd09
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add some conversions factors
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6b3487aa0a
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typo
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457af47323
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add one body transition density matrix
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tests cisd w frozen core
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1c5db564b2
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cisd conversion Ha eV, (Q) if n_elec >= 4
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2023-03-10 17:34:57 +01:00 |
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Abdallah Ammar
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3c161384cc
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cos x GTOs integ added
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2023-03-04 17:49:48 +01:00 |
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Abdallah Ammar
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4a23b63a42
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Merge branch 'dev-stable' into dev-stable-tc-scf
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Abdallah Ammar
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e436e22f2a
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remove Gauss_Prod when expo = 0
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3a6a514186
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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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2023-03-04 13:18:36 +01:00 |
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Emmanuel Giner
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c1b2f8c232
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Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
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2023-03-04 13:07:58 +01:00 |
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46dfb551a8
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modified the factor two in rdm
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Abdallah Ammar
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dac3215a65
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tc_scf v1 of combin
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6e7ca02ed1
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bi_ort_ints: combined
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ec082f641b
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tc_keywords: combined
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Abdallah Ammar
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5b58b062d9
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non_h_ints_mu: combined
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Abdallah Ammar
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10b461f5a2
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tc_scf: combined
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2023-03-04 02:10:45 +01:00 |
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67e1477af8
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Merge pull request #252 from QuantumPackage/dev-stable-rdm
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Only one convention for TWO-rDM and all factors updated for basis_correction
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2023-02-27 22:55:44 +01:00 |
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b51d72d5b9
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changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
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updated DOC for correct normalization of two-rdms
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c95f1ee0ac
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changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
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fd63ab1355
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state_av_full_occ_2_rdm_aa_mo work
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3ba5d3b540
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factor two introduced in non active only non state average two-rdm, it works with example.irp.f
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fe27080069
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beginning to introduce a factor 2 in two-rdm
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b2e43b7995
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minor changes in documentations of mo_bi_orth_bipole
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2b57c07282
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more efficient restore symmetry
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274e903d3c
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added spin density
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added tc_spin_density
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added write_pt_charges.py
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added tc spin density
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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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e68c2cbf4b
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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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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43704f8fc7
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Accelerated 4idx transformation
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edb1b43563
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Updated PT2
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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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80346a781d
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Conversion factors
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Sorting with C stdlib
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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Merge branch 'master' into dev-stable
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e12f13598a
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Fixed HCore guess with spherical MOs
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69f014bc9c
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added nuclear repulsion in the diagonal TC matrix element bi_ortho
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8817145e27
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minor modifs
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Added utils_trust_region directory
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Minor changes
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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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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Removed useless non biorthonormal three-body integrals
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Update print in PT2
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changed names in ezfio functions in ortho_three_e_ints
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changed names in ezfio functions in ortho_three_e_ints
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added test in fci_tc_bi_ortho
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modified cipsi_tc_bi_ortho/selection.irp.f
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added fci_tc and cipsi_tc_bi_ortho
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added
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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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eginer
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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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eginer
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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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eginer
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d6ed501c91
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added a proper test for tc_scf
continuous-integration/drone/push Build is failing
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2023-02-07 13:43:37 +01:00 |
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eginer
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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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eginer
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c341718982
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fixed the 10.hf.bats
continuous-integration/drone/push Build is failing
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2023-02-07 13:23:00 +01:00 |
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eginer
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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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eginer
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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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eginer
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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
continuous-integration/drone/push Build is failing
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2023-02-06 19:26:58 +01:00 |
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eginer
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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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eginer
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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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