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3d15420fb9
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Configuration for LUMI
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2023-01-17 11:12:54 +02:00 |
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7ba01f37b4
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Merge pull request #228 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
fix csf
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2023-01-10 12:24:51 +01:00 |
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a3dd019144
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Fixed problem of buffer size in MO transformation
continuous-integration/drone/push Build is failing
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2023-01-09 12:25:03 +01:00 |
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5911d134ef
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Cleaning
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2023-01-09 12:07:41 +01:00 |
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b4f233ae85
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Fixed qp_convert
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2023-01-09 11:00:07 +01:00 |
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1a12e7f308
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Fixed AO normalization problem
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2023-01-09 10:51:12 +01:00 |
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547e6e8823
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fix csf
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2023-01-02 09:28:42 +01:00 |
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4c69fa2010
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Fix csf
continuous-integration/drone/push Build is failing
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2022-12-31 12:50:08 +01:00 |
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9ae324001e
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
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2022-12-23 18:31:55 +01:00 |
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aab67a1517
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Fix warning in CSF:
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2022-12-23 18:31:45 +01:00 |
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e7428c50b8
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Fixed Davidson
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2022-12-23 18:31:27 +01:00 |
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1529e750ec
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Merge pull request #222 from v1j4y/csf_verified
continuous-integration/drone/push Build is failing
Fix iand csf
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2022-12-20 11:38:21 +01:00 |
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v1j4y
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4b52bc4a51
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Revert to default diagonalization method.
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2022-12-19 14:05:45 +01:00 |
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v1j4y
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16913557ca
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Fixed bugs. Looks like S=1 Nint>1 is also working.
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2022-12-19 13:56:27 +01:00 |
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v1j4y
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82409885de
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Fixed some bugs in generating alphs.
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2022-12-19 13:55:20 +01:00 |
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v1j4y
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0f600519cb
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Fixed bugs in obtain I.
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2022-12-19 13:54:34 +01:00 |
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v1j4y
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6f86f05e7f
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Removed test code.
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2022-12-19 13:53:55 +01:00 |
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v1j4y
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c3c61d4ba1
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Removed debug print.
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2022-12-19 13:51:55 +01:00 |
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24e813c48b
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
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2022-12-17 03:19:01 +01:00 |
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feb55d1e66
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Fixed LIB
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2022-12-17 03:18:58 +01:00 |
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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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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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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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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
continuous-integration/drone/push Build is failing
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2022-12-09 20:06:27 +01:00 |
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adac3d69c2
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Merge pull request #227 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
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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050ee3af5d
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Revert sort from C quicksort
continuous-integration/drone/push Build is failing
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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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3839f05ba0
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Unused variable
continuous-integration/drone/push Build is failing
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2022-12-07 09:53:48 +01:00 |
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AbdAmmar
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f6f1ca5fa4
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opt-cg fixed bug
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2022-12-05 01:30:37 +01:00 |
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AbdAmmar
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07c82cc7be
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fixed bug opt-GTOs
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2022-12-05 00:31:24 +01:00 |
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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 |
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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
continuous-integration/drone/push Build is failing
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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
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Fixed bugs in p q excitations.
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2022-12-02 11:30:05 +01:00 |
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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
continuous-integration/drone/push Build is failing
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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
continuous-integration/drone/push Build is failing
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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
continuous-integration/drone/push Build is failing
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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
continuous-integration/drone/push Build is failing
Change coupling parameters ROHF
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2022-11-29 15:28:33 +01:00 |
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