v1j4y
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2e9f539827
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Fixed some bugs for S>0.
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2022-06-20 19:55:44 +02:00 |
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v1j4y
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350067b5b3
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S>0 runs. Need to check energy.
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2022-06-18 17:31:44 +02:00 |
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v1j4y
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e27a2f4f18
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Working on S > 0.
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2022-06-18 12:24:30 +02:00 |
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v1j4y
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72a762c8e3
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Frozen core is working !. Some cleaning in sigma-vector.
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2022-06-17 22:41:20 +02:00 |
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v1j4y
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92be856e50
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Frozen core is working.
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2022-06-17 22:05:54 +02:00 |
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v1j4y
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a6859c072b
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Working on frozen core for CFG-CI.
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2022-06-17 11:05:27 +02:00 |
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vijay
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872ed7f283
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Merge branch 'dev' into csf_verified
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2022-06-13 16:27:30 +02:00 |
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v1j4y
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9b8a1f5a9e
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Fixed bug in obtain_I_connected. Now energy is correct for NH cc-pvdz.
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2022-06-13 16:21:08 +02:00 |
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v1j4y
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394a107e27
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Rewrite counting N_CSFs.
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2022-06-08 18:06:41 +02:00 |
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v1j4y
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6d48611edf
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Cleaning of sigma-vector file.
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2022-06-08 12:08:44 +02:00 |
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v1j4y
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a3200652ce
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Debugging sigma-vector.
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2022-06-06 21:40:53 +02:00 |
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v1j4y
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1c41bfdd17
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Sigma-vector seems to be working.
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2022-06-06 17:29:18 +02:00 |
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bda8951042
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remove print
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2022-03-24 16:18:51 +01:00 |
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8a759e6a94
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csf remove do while loops
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2022-03-24 16:14:31 +01:00 |
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22b28fc774
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csf fix segfault
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2022-03-22 10:49:39 +01:00 |
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v1j4y
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c0178a11ea
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Working on csf sigma vector verification.
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2022-02-04 16:27:06 +01:00 |
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d428b721b2
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FIxed bug in CSF
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2022-02-04 11:09:33 +01:00 |
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dc42b639af
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Minor changes
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2022-01-28 20:50:10 +01:00 |
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3d3751fc78
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-11-29 10:06:43 +01:00 |
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d6542e62a3
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Fix floating-point exception
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2021-11-17 09:02:26 +01:00 |
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vijay gopal chilkuri
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9875c8ce11
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Fix for Floating-point exceptio during the calculation of Ncsf
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2021-07-28 07:44:08 +02:00 |
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e751901fa8
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Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic)
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2021-06-01 10:35:33 +02:00 |
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vijay gopal chilkuri
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d584862f09
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Remove debug print.
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2021-06-01 10:05:18 +05:30 |
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vijay gopal chilkuri
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d174a1f7cc
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Fixed and verfied bug in n_CSF for Benzene singlet. #158
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2021-05-31 23:45:05 +05:30 |
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3d03161a78
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Merge branch 'dev' into fix_ncsf
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2021-05-31 13:22:28 +02:00 |
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32e2afca90
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Using Intel IPP for sorting
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2021-05-31 01:49:34 +02:00 |
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vijay gopal chilkuri
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94a069c2d5
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Simplified calculation of n_CSF. #158
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2021-05-26 20:11:39 +05:30 |
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848ba6bfce
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Fixed out of bound
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2021-04-17 10:38:13 +02:00 |
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b53bfe5e4c
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Only singlets work with S2
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2021-04-17 02:15:34 +02:00 |
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7d39c58ea9
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Fixed get_phase_qp_to_cfg
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2021-04-17 02:03:31 +02:00 |
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b87e87b740
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First CSF davidson working
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2021-02-17 14:59:25 +01:00 |
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