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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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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 tc_bi_ortho
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renamed three_body_ints in ortho_three_e_ints
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cleaning in tc_scf
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added a proper test for tc_scf
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2023-02-07 13:27:19 +01:00 |
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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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OCaml code modernization
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gitignore + removed old cray config file
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Fix compilation with OCaml 4220e2cb9b
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Added copper to cc-pcvdz
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Updated config files
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Help message in qp_set_frozen_core
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RELEASE_NOTES.org
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Update for ARM: Use OPAMPACK
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Update for bats 1.7
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Clean MOs for TCSCF in qp_reset
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Release notes
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Fixing directories without NEED
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Fix documentation
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2023-01-26 12:46:01 +01:00 |
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Fix compilation with gfortran
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Fix normalization in qp_edit
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Fixing tests
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Discussion list QP
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Update README.md
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Merge branch 'master' of github.com:QuantumPackage/qp2
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2022-04-13 23:58:55 +02:00 |
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Merge pull request #199 from QuantumPackage/dev
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2022-04-13 19:54:30 +02:00 |
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Adjust tests
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2022-04-13 19:54:14 +02:00 |
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Merge pull request #198 from kossoski/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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