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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-13 14:34:30 +02:00
Commit Graph

37 Commits

Author SHA1 Message Date
bda8951042 remove print 2022-03-24 16:18:51 +01:00
8a759e6a94 csf remove do while loops 2022-03-24 16:14:31 +01:00
22b28fc774 csf fix segfault 2022-03-22 10:49:39 +01:00
3d63d39df8
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
2022-03-07 16:41:35 +01:00
v1j4y
c6acad0b0a Trying to fix csf. 2022-02-08 00:01:08 +01:00
7770e4df58 Fixing CSF 2022-02-07 23:34:09 +01:00
64d80fd273 Fix CSF 2022-02-07 11:02:54 +01:00
753399f40c Fix CSF 2022-02-07 10:58:57 +01:00
d428b721b2 FIxed bug in CSF 2022-02-04 11:09:33 +01:00
dc42b639af Minor changes 2022-01-28 20:50:10 +01:00
Emmanuel Giner
188ccf0d06 removed bug in subroutine of dav_general_mat 2022-01-20 20:10:50 +01:00
fc7c8313e3 Fixed bug in det-csf provider 2021-12-03 15:30:31 +01:00
bd6ccc6b92 Added psi_csf_coef 2021-12-03 14:49:17 +01:00
3d3751fc78 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-11-29 10:06:43 +01:00
14d69c1cdd
Merge branch 'master' into dev 2021-11-18 09:06:00 +01:00
d6542e62a3 Fix floating-point exception 2021-11-17 09:02:26 +01:00
vijay gopal chilkuri
9875c8ce11 Fix for Floating-point exceptio during the calculation of Ncsf 2021-07-28 07:44:08 +02:00
5577334c17 Fix C99 2021-06-16 12:21:27 +02:00
e751901fa8 Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic) 2021-06-01 10:35:33 +02:00
vijay gopal chilkuri
d584862f09 Remove debug print. 2021-06-01 10:05:18 +05:30
vijay gopal chilkuri
d174a1f7cc Fixed and verfied bug in n_CSF for Benzene singlet. #158 2021-05-31 23:45:05 +05:30
3d03161a78
Merge branch 'dev' into fix_ncsf 2021-05-31 13:22:28 +02:00
32e2afca90 Using Intel IPP for sorting 2021-05-31 01:49:34 +02:00
vijay gopal chilkuri
94a069c2d5 Simplified calculation of n_CSF. #158 2021-05-26 20:11:39 +05:30
8da63eeb7d Removed dependency to cblas 2021-04-28 00:25:50 +02:00
3ccdcff197 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2021-04-23 23:55:55 +02:00
28a501ba17 Removed dependency to cblas.h 2021-04-23 23:55:32 +02:00
9b32fc67ac Fix gfortran10 problem #153 2021-04-19 23:57:28 +02:00
848ba6bfce Fixed out of bound 2021-04-17 10:38:13 +02:00
b53bfe5e4c Only singlets work with S2 2021-04-17 02:15:34 +02:00
7d39c58ea9 Fixed get_phase_qp_to_cfg 2021-04-17 02:03:31 +02:00
df215c3972 Only singlets use CSF 2021-04-17 01:38:50 +02:00
3c9944225c Removed useless function 2021-02-26 14:51:10 +01:00
0704eb3091 Merge branch 'dev' into csf 2021-02-17 23:39:22 +01:00
f381225425 Fixes for intel compiler 2021-02-17 15:58:16 +01:00
b87e87b740 First CSF davidson working 2021-02-17 14:59:25 +01:00
554579492b Added davidson without S2 2021-02-17 00:46:58 +01:00