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Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py
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Removed print_e_conv: should be replaced by python script
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Added JSON in FCI
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Cleaning useless function
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Fixed need for JSON
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Introduced JSON
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Fix f77zmq
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Raise error
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Improve thread-safety
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OMP Critial around format_w_error
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Improve extract_data
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Merge pull request #271 from QuantumPackage/dev-stable-tc-scf
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canged h_p to h
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canged h_p to h
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Fix qp_extract_cipsi_data.py
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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Fix qp_extract_cipsi_data.py
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Merge pull request #270 from QuantumPackage/dev-stable-tc-scf
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Dev stable tc scf
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last update on davidson S2
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Merge pull request #268 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:57:40 +02:00 |
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fixed bug in S2 for TC davidson
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fixed bug in S2 for TC davidson
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Merge pull request #269 from QuantumPackage/dev-stable
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Dev stable
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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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beginning to work on s2 for TC
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Fix call abort
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fixed stupid problem in pt_charges
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added print_mos
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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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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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