Kevin Gasperich
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b593352c0f
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minor fix
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2023-06-28 18:34:34 -05:00 |
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Kevin Gasperich
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56d5843210
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ormas bitmasks
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2023-06-28 18:23:10 -05:00 |
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Kevin Gasperich
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b23b160c4e
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ormas bitmask ezfio
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2023-06-28 14:32:55 -05:00 |
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Emmanuel Giner
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9d0e7c7034
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moved a subroutine from determinant to bitmask
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2021-12-17 18:15:47 +01:00 |
 Anthony Scemama
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b636fbfee9
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Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
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2021-06-11 16:31:05 +02:00 |
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Anthony Scemama
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65e124380a
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Fix bug with non-continuous active MOs and deleted
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2021-06-01 11:33:39 +02:00 |
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Emmanuel Giner
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96b9884017
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added some orbitals freezing in scf utils
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2021-05-10 01:31:34 +02:00 |
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Emmanuel Giner
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4a6f7a3a92
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added some stuffs for foboscf
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2021-04-08 20:37:17 +02:00 |
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Anthony Scemama
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bac477cf39
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Added debug_cfg
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2021-01-14 23:28:37 +01:00 |
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Emmanuel Giner
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25102d79a3
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fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
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2020-04-02 14:22:01 +02:00 |
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Emmanuel Giner
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063720a6b7
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Merge remote-tracking branch 'origin/dev' into cleaning_dft
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2020-03-30 18:34:03 +02:00 |
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Emmanuel Giner
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8f7e7ff264
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bug in CASSCF
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2020-03-25 16:01:20 +01:00 |
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Emmanuel Giner
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bd51efc011
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added all_but_del_orb in a clean way
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2020-03-24 12:01:21 +01:00 |
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Anthony Scemama
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46d61b4117
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Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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Emmanuel Giner LCT
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9ba571a910
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removed generators bitmaks, and casscf with not continuous orbital windows is working
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2019-10-24 19:02:42 +02:00 |
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Emmanuel Giner LCT
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40239f100c
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Merge alors
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2019-10-24 13:56:53 +02:00 |
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eginer
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4c69e8fd00
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modified core_inact dimension
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2019-10-22 19:01:31 +02:00 |
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Anthony Scemama
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af01bbe2d5
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Merge branch 'dev-lct' into master
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2019-10-21 15:06:09 +02:00 |
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Anthony Scemama
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4a5806a642
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Comments
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2019-08-26 23:12:31 +02:00 |
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Emmanuel Giner
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887afe97b4
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two rdm seems to work with buffer, ready for openmp
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2019-07-04 17:34:56 +02:00 |
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Anthony Scemama
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05df77ddb8
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Fixed previous commit
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2019-07-02 23:30:36 +02:00 |
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Anthony Scemama
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e69b2d6b25
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Cleaning in bitmasks
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2019-07-02 13:13:40 +02:00 |
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Emmanuel Giner
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78fe995f55
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getting there with active orbitals
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2019-06-28 20:45:07 +02:00 |
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Anthony Scemama
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82bbf95fea
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Fixed small bugs
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2019-06-27 23:46:30 +02:00 |
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Emmanuel Giner LCT
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7e679b11b1
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modified core_inact_act_virt.irp.f
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2019-05-10 16:00:04 +02:00 |
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Emmanuel Giner LCT
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cc578279e7
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added rotate mos
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2019-05-09 23:58:36 +02:00 |
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Anthony Scemama
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24d9745056
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Initial commit
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2019-01-25 11:39:31 +01:00 |