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Added replace_wf in h_apply
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added sort_wf
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e710d26237
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Improve I/O on TC integrals
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added script_fci_tc.sh
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merged with debug-fci-tc
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fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
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trying to debug some psi_det_generators stuffs in fci_tc_bi
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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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AbdAmmar
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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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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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provider open shell
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2023-03-13 14:03:54 +01:00 |
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fix test cisd
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utils cc
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clean
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2023-03-11 23:40:52 +01:00 |
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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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add molecular properties
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add some conversions factors
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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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cisd conversion Ha eV, (Q) if n_elec >= 4
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Abdallah Ammar
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Merge branch 'dev-stable' into dev-stable-tc-scf
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Abdallah Ammar
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remove Gauss_Prod when expo = 0
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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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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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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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bi_ort_ints: combined
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tc_keywords: combined
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non_h_ints_mu: combined
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tc_scf: combined
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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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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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changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
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state_av_full_occ_2_rdm_aa_mo work
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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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beginning to introduce a factor 2 in two-rdm
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minor changes in documentations of mo_bi_orth_bipole
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more efficient restore symmetry
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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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removed stupid print in dft_utils_in_r/dm_in_r.irp.f
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f
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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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9a429e35c8
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Sorting with C stdlib
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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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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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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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f947412a16
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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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81ca29427a
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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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added tc_bi_ortho
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renamed three_body_ints in ortho_three_e_ints
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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
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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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d6ed501c91
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added a proper test for tc_scf
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added missing bi_ort_ints
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c341718982
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fixed the 10.hf.bats
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added point charges test
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point charges work
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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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added three_body_ints
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non_h_ints compiles
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added ao_many_one_e_ints/ bi_ortho_mos/
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Update zmq module with fortran preprocessor
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gitignore
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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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c8109a1f51
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Fixing tests
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