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a61f6291da
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Removed dupicate provider
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2024-12-17 10:47:31 +01:00 |
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eginer
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b17934d604
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merge
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2024-12-13 17:36:19 +01:00 |
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c35278cddb
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Moved use_pw into ao_basis module, and ao_one_e_integrals_from_mo in mo_one_e_ints
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2024-11-26 16:55:57 +01:00 |
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eginer
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8f54963655
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moved ao_one_e_integrals_from_mo into mo_one_e_ints
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2024-11-20 18:26:27 +01:00 |
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682c408ae9
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Set restore_symmetry and nullify to 10^-15
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2024-09-27 16:07:25 +02:00 |
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eginer
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b9932c0e77
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added swaping between Left/Right MOs when large angles
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2024-02-26 15:33:36 +01:00 |
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b1806d517d
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Deactivated banned excitations
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2021-06-18 12:47:27 +02:00 |
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7fa1527a3d
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Move restore_symm keyword
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2021-05-16 01:32:55 +02:00 |
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a9d23e88f8
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Add providers for trexio
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2021-05-06 13:34:16 +02:00 |
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18e0818e9d
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Fixed tests
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2020-11-11 16:54:41 +01:00 |
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7c100a1a2d
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Symmetry
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2020-11-11 15:51:19 +01:00 |
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69dfa85277
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Moved parameter of EZFIO
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2020-11-11 01:55:57 +01:00 |
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6c930b70f5
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Added restoration of symmetry
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2020-11-11 01:12:52 +01:00 |
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ae01d339df
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Moved lin_dep_cutoff
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2020-06-04 18:42:44 +02:00 |
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75891f14b7
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Linear dependencies cutoff
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2020-05-25 11:31:28 +02:00 |
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Emmanuel Giner
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47c1bec1d8
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removed comments for pseudo
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2020-04-24 16:32:29 +02:00 |
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Emmanuel Giner
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4df9ebf4e0
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moved pseudo from h_core to v_e_n in order to make it clean for DFT
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2020-04-24 16:11:11 +02:00 |
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Emmanuel Giner
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506f1cb094
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modified pbe.irp.f
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2020-03-31 14:13:49 +02:00 |
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82e184c516
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Rename e_n - n_e
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2020-03-24 09:09:54 +01:00 |
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60255980e9
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Mono -> Single
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2019-02-04 23:51:09 +01:00 |
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24d9745056
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Initial commit
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2019-01-25 11:39:31 +01:00 |
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