v1j4y
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2e0c96fd6b
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Fixed bug in calculation of Nsomo_J.
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2022-12-16 16:02:00 +01:00 |
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v1j4y
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bc69ac42b1
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restore dimension of alphsIcfg.
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2022-12-16 15:01:13 +01:00 |
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v1j4y
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a6e844ad61
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Looks like CIS is working.
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2022-12-16 13:29:59 +01:00 |
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eginer
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3f0326e6c2
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fixed stupid bug in ao_many_one_e_ints/listj1b_sorted.irp.f
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2022-12-16 00:05:51 +01:00 |
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v1j4y
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bb0c3e391c
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Fixed act_bitmask.
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2022-12-15 18:54:47 +01:00 |
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v1j4y
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5622b9790d
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Fixed some bugs. Diagonal energy is OK. Some bugs still present.
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2022-12-15 17:15:30 +01:00 |
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eginer
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0b7c5fcb97
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trying to optimize the most intensive part
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2022-12-14 18:47:32 +01:00 |
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eginer
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a34653b5d1
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improved the building of tc_grad_and_lapl_ao_test and #tc_grad_square_ao_test
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2022-12-13 18:40:37 +01:00 |
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eginer
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23ec3ba18a
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trying to prune grid points per AO couples
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2022-12-12 16:49:31 +01:00 |
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eginer
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ce79917152
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gain a factor 27 on tc_scf
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2022-12-10 17:40:17 +01:00 |
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v1j4y
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f291078945
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Fixed bug in config CI.
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2022-12-10 17:11:19 +01:00 |
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eginer
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5358bd9a61
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working on the grad squared
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2022-12-10 15:23:50 +01:00 |
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AbdAmmar
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441ed8ee6b
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Merge pull request #4 from eginer/dev
Dev
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2022-12-10 14:20:46 +01:00 |
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AbdAmmar
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d731e31934
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fixed bug in vectorized integ
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2022-12-10 14:14:45 +01:00 |
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v1j4y
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4b3b6300ef
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Working on obtain I for alpha.
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2022-12-10 11:36:12 +01:00 |
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Peter Reinhardt
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5dcf28bb3a
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Added ordering of psi_det_sorted_bit
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2022-12-09 20:06:27 +01:00 |
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eginer
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ee987554e7
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minor modifs
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2022-12-09 18:29:52 +01:00 |
|
eginer
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7578ce3450
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added test_int.irp.f
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2022-12-09 18:19:10 +01:00 |
|
eginer
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0f64565cc8
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some conflicts fixed
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2022-12-08 17:49:28 +01:00 |
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Emmanuel Giner
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2e94a6b1d8
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Merge pull request #1 from AbdAmmar/good-dev-tc
Good dev tc
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2022-12-08 17:46:30 +01:00 |
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eginer
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7ce04cdd6a
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minor modifs
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2022-12-08 17:44:40 +01:00 |
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adac3d69c2
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Merge pull request #227 from Ydrnan/qp2_add
typo doc rohf
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2022-12-08 16:13:50 +01:00 |
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e9e829daa3
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typo doc rohf
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2022-12-08 15:51:44 +01:00 |
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AbdAmmar
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06a2f32b1d
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fixed bugs + cleaning in TC-SCF DIIS
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2022-12-08 00:35:40 +01:00 |
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|
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050ee3af5d
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Revert sort from C quicksort
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2022-12-07 18:19:38 +01:00 |
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d5fb21fe12
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Merge pull request #225 from AbdAmmar/good-dev-tc
Good dev tc
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2022-12-07 18:16:58 +01:00 |
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AbdAmmar
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f2c3c72978
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v0 of DIIS & level shift
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2022-12-07 11:26:34 +01:00 |
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|
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3839f05ba0
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Unused variable
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2022-12-07 09:53:48 +01:00 |
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eginer
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5bd7b7ca6b
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added grad2_jmu_manu.irp.f grad_lapl_jmu_manu.irp.f listj1b_sorted.irp.f
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2022-12-05 12:49:38 +01:00 |
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AbdAmmar
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f6f1ca5fa4
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opt-cg fixed bug
|
2022-12-05 01:30:37 +01:00 |
|
AbdAmmar
|
07c82cc7be
|
fixed bug opt-GTOs
|
2022-12-05 00:31:24 +01:00 |
|
AbdAmmar
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d889e67146
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opt-g added
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2022-12-05 00:08:00 +01:00 |
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v1j4y
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0234e46e1b
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Fixed alphalist.
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2022-12-04 00:25:15 +01:00 |
|
eginer
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354ba6cb28
|
working on test_int in tc_scf
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2022-12-02 18:35:03 +01:00 |
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|
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f274641c2a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-02 13:56:50 +01:00 |
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8a41851233
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Merge ssh://dragon.phys.p.lodz.pl:6010/~/qp2 into dev
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2022-12-02 12:11:17 +01:00 |
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284abacfdf
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-02 12:07:52 +01:00 |
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Michal Hapka
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1dd14b17e7
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Added pivoted cholesky
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2022-12-02 12:05:22 +01:00 |
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v1j4y
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f79ee5faa8
|
Fixed bugs in p q excitations.
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2022-12-02 11:30:05 +01:00 |
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|
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e9166599ad
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added sleep 1 at the end of qp_run
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2022-12-02 11:26:36 +01:00 |
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cc0f226979
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Make qp take into account all LIB files of modules
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2022-12-01 16:49:53 +01:00 |
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f8b7ad5516
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Restored -mkl=parallel
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2022-12-01 16:27:47 +01:00 |
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3bf3860ee8
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Added possibility to have FCFLAGS file
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2022-12-01 11:40:20 +01:00 |
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74daac0dfb
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Fix trexio compilation bug
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2022-11-30 11:41:18 +01:00 |
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5aaf9b31ba
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-11-30 10:20:10 +01:00 |
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bfc090ff16
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Merge dev
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2022-11-30 10:18:41 +01:00 |
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0a0b266eb7
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Merge pull request #223 from Ydrnan/qp2_add
Change coupling parameters ROHF
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2022-11-29 15:28:33 +01:00 |
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0b27f42c96
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Change coupling parameters ROHF
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2022-11-29 15:24:26 +01:00 |
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5576bb6ccd
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Fixed ProgressBar
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2022-11-29 12:06:24 +01:00 |
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0f1f5a8cdd
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Merging with master
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2022-11-29 11:54:12 +01:00 |
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