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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-03 20:53:54 +01:00
Commit Graph

1727 Commits

Author SHA1 Message Date
25c868f7dc remove trash 2022-11-05 13:48:50 +01:00
d985189ad6 file.irp.f 2022-11-05 13:48:17 +01:00
c656d68621 init commit trust region 2022-11-05 13:46:50 +01:00
AbdAmmar
d70fb23c9a
Merge pull request #2 from QuantumPackage/good-dev-tc
Good dev tc
2022-11-03 19:09:47 +01:00
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10b602c503 three body terms in TCSCF work for energy gradients but not for the print of energy 2022-11-03 18:53:44 +01:00
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67c08c4089 naive version of three e fock matrix works for closed shell 2022-11-03 18:14:08 +01:00
AbdAmmar
348f37b7b8 Merge branch 'QuantumPackage-good-dev-tc' into good-dev-tc 2022-11-03 16:23:51 +01:00
AbdAmmar
b1a34e2ed7 fixed conflicts 2022-11-03 16:23:32 +01:00
eginer
392b5436c2 foct_tc_mo_tot is OK 2022-11-03 16:15:39 +01:00
f82e9d358f
Merge pull request #219 from v1j4y/fix_csf_merge
Fix csf merge
2022-11-03 15:51:13 +01:00
v1j4y
a1f1b513ed Remove debug printing and fix compilation issue. 2022-11-03 15:40:05 +01:00
v1j4y
3e44e79be5 Deactive qr also in CFG utils function. 2022-11-03 15:38:05 +01:00
v1j4y
90f78a9b78 Remove QR for CSFs because it does not work. 2022-11-03 15:36:07 +01:00
v1j4y
347f716294 Working on fixing n_int. 2022-11-03 15:29:57 +01:00
9ed77a0f9b
Merge pull request #218 from Ydrnan/qp2_add
2 by 2 diag
2022-11-03 15:27:06 +01:00
05be0276f0 2 by 2 diag 2022-11-03 14:30:30 +01:00
df6bde9282 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-11-01 17:03:48 +01:00
a1bf11620d
Merge pull request #187 from v1j4y/csf_verified
CSF-CIPSI with native Sigma-Vector in CFG basis
2022-11-01 17:03:15 +01:00
7ac20eb88c Merge branch 'master' into dev 2022-11-01 14:26:41 +01:00
d387ee549a Fix compilation with gfortran 2022-11-01 10:21:36 +01:00
AbdAmmar
8bed36e93e merged version: ok 2022-10-31 19:14:27 +01:00
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0bea180fc6 removed the angle minimization after the diagonalization of tc mat 2022-10-30 12:20:30 +01:00
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e0650db8b1 tc natorb are ok with good thresholds and all 2022-10-30 11:32:22 +01:00
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1e2f8ab44f adapted the tc_natorb with block diagonalization 2022-10-29 20:07:33 +02:00
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c7dd091b63 split tc_prop.irp.f into tc_natorb.irp.f 2022-10-29 18:53:25 +02:00
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39d770686f moved the block diagonalization in utils/block_diag_degen.irp.f 2022-10-29 18:42:46 +02:00
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861f0f9461 added a diagonalization by block, doing some cleaning 2022-10-29 18:39:30 +02:00
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315f2582f6 minor modifs 2022-10-28 15:48:14 +02:00
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0b7fe4e184 mino rmodifs 2022-10-28 14:30:30 +02:00
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20e46cab61 removed 2022-10-28 13:31:37 +02:00
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f00c234782 changed threshold in src/non_hermit_dav/biorthog.irp.f 2022-10-28 13:24:50 +02:00
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877d1e621a fixed stupid bug in angle 2022-10-27 18:38:26 +02:00
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41d8fa2f0e minor modifs 2022-10-27 14:08:41 +02:00
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b8ab476bf0 minor modifs 2022-10-27 14:04:12 +02:00
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228df587d0 minor modifs 2022-10-27 13:57:07 +02:00
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c2a8a17572 minor modifs the minimize_tc_angles routines 2022-10-27 13:21:53 +02:00
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a402d509a9 added the possibility to do maxovl in TC SCF 2022-10-26 20:39:48 +02:00
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854f40ffe2 changed the default threshold_davidson for non sym 2022-10-26 19:06:04 +02:00
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d1c0180a07 added systematic rotation at the endof tc_scf 2022-10-26 19:03:44 +02:00
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3b6f7fa387 solved the rotation 2022-10-26 18:38:27 +02:00
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9716ee2b66 working on rotate 2022-10-26 18:32:08 +02:00
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6436bfc9c8 added print_angle_tc_orb.irp.f 2022-10-26 13:29:39 +02:00
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f5b0ba2e26 changed thresholds 2022-10-24 22:14:36 +02:00
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32875d4ab1 added iterations_tc 2022-10-24 21:15:10 +02:00
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7d509dff61 added cipsi_tc_bi_ortho 2022-10-24 21:14:31 +02:00
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db02a9c865 added non_hermit_dav 2022-10-24 21:13:27 +02:00
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6ed74608a6 added davidson_keywords 2022-10-24 21:12:12 +02:00
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7ebc9da4ce added cosgtos_ao_int 2022-10-24 21:10:56 +02:00
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1c614a389b it works 2022-10-24 17:59:28 +02:00
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42b17e6e3f moved the jastrow parameters to tc_keywords 2022-10-24 17:07:30 +02:00