eginer
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fb87d3f012
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added the 3body contribution in the energy for TCSCF
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2022-11-19 17:07:21 +01:00 |
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23c0ccdd67
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implemented the new version of TC 3e fock operator
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2022-11-18 18:01:15 +01:00 |
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8bafde48ed
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fock_a_tot_3e_bi_orth_new work
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2022-11-18 17:54:33 +01:00 |
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c91b0b21fb
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fock_three_bi_ortho_new_new.irp.f is ok
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2022-11-17 19:14:25 +01:00 |
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20676f37e8
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it works
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2022-11-17 18:28:48 +01:00 |
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5825152f96
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improving
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2022-11-17 17:28:03 +01:00 |
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88050f2091
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rewritting things
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2022-11-17 17:13:58 +01:00 |
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d2c6aff47d
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first trial works
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2022-11-17 16:58:08 +01:00 |
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ba7ab7f8ee
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beginning to optimize the 3-e potential
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2022-11-17 16:46:58 +01:00 |
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10b602c503
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three body terms in TCSCF work for energy gradients but not for the print of energy
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2022-11-03 18:53:44 +01:00 |
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67c08c4089
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naive version of three e fock matrix works for closed shell
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2022-11-03 18:14:08 +01:00 |
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392b5436c2
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foct_tc_mo_tot is OK
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2022-11-03 16:15:39 +01:00 |
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eginer
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1e2f8ab44f
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adapted the tc_natorb with block diagonalization
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2022-10-29 20:07:33 +02:00 |
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eginer
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c7dd091b63
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split tc_prop.irp.f into tc_natorb.irp.f
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2022-10-29 18:53:25 +02:00 |
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eginer
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315f2582f6
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minor modifs
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2022-10-28 15:48:14 +02:00 |
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eginer
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0b7fe4e184
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mino rmodifs
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2022-10-28 14:30:30 +02:00 |
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eginer
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41d8fa2f0e
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minor modifs
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2022-10-27 14:08:41 +02:00 |
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eginer
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b8ab476bf0
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minor modifs
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2022-10-27 14:04:12 +02:00 |
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eginer
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228df587d0
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minor modifs
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2022-10-27 13:57:07 +02:00 |
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eginer
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c2a8a17572
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minor modifs the minimize_tc_angles routines
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2022-10-27 13:21:53 +02:00 |
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eginer
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a402d509a9
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added the possibility to do maxovl in TC SCF
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2022-10-26 20:39:48 +02:00 |
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eginer
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d1c0180a07
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added systematic rotation at the endof tc_scf
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2022-10-26 19:03:44 +02:00 |
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eginer
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3b6f7fa387
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solved the rotation
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2022-10-26 18:38:27 +02:00 |
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eginer
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9716ee2b66
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working on rotate
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2022-10-26 18:32:08 +02:00 |
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eginer
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6436bfc9c8
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added print_angle_tc_orb.irp.f
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2022-10-26 13:29:39 +02:00 |
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eginer
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8c51af6c5a
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added tc_scf
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2022-10-05 16:04:49 +02:00 |
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