 Yann Damour
|
bda8951042
|
remove print
|
2022-03-24 16:18:51 +01:00 |
|
Yann Damour
|
8a759e6a94
|
csf remove do while loops
|
2022-03-24 16:14:31 +01:00 |
|
Yann Damour
|
22b28fc774
|
csf fix segfault
|
2022-03-22 10:49:39 +01:00 |
 Anthony Scemama
|
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 |
|
Anthony Scemama
|
7770e4df58
|
Fixing CSF
|
2022-02-07 23:34:09 +01:00 |
|
Anthony Scemama
|
64d80fd273
|
Fix CSF
|
2022-02-07 11:02:54 +01:00 |
|
Anthony Scemama
|
753399f40c
|
Fix CSF
|
2022-02-07 10:58:57 +01:00 |
|
Anthony Scemama
|
d428b721b2
|
FIxed bug in CSF
|
2022-02-04 11:09:33 +01:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
fc7c8313e3
|
Fixed bug in det-csf provider
|
2021-12-03 15:30:31 +01:00 |
|
Anthony Scemama
|
bd6ccc6b92
|
Added psi_csf_coef
|
2021-12-03 14:49:17 +01:00 |
|
Anthony Scemama
|
3d3751fc78
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-11-29 10:06:43 +01:00 |
|
Anthony Scemama
|
14d69c1cdd
|
Merge branch 'master' into dev
|
2021-11-18 09:06:00 +01:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
5577334c17
|
Fix C99
|
2021-06-16 12:21:27 +02:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
3d03161a78
|
Merge branch 'dev' into fix_ncsf
|
2021-05-31 13:22:28 +02:00 |
|
Anthony Scemama
|
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 |
|
Anthony Scemama
|
8da63eeb7d
|
Removed dependency to cblas
|
2021-04-28 00:25:50 +02:00 |
|
Anthony Scemama
|
3ccdcff197
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-04-23 23:55:55 +02:00 |
|
Anthony Scemama
|
28a501ba17
|
Removed dependency to cblas.h
|
2021-04-23 23:55:32 +02:00 |
|
Anthony Scemama
|
9b32fc67ac
|
Fix gfortran10 problem #153
|
2021-04-19 23:57:28 +02:00 |
|
Anthony Scemama
|
848ba6bfce
|
Fixed out of bound
|
2021-04-17 10:38:13 +02:00 |
|
Anthony Scemama
|
b53bfe5e4c
|
Only singlets work with S2
|
2021-04-17 02:15:34 +02:00 |
|
Anthony Scemama
|
7d39c58ea9
|
Fixed get_phase_qp_to_cfg
|
2021-04-17 02:03:31 +02:00 |
|
Anthony Scemama
|
df215c3972
|
Only singlets use CSF
|
2021-04-17 01:38:50 +02:00 |
|
Anthony Scemama
|
3c9944225c
|
Removed useless function
|
2021-02-26 14:51:10 +01:00 |
|
Anthony Scemama
|
0704eb3091
|
Merge branch 'dev' into csf
|
2021-02-17 23:39:22 +01:00 |
|
Anthony Scemama
|
f381225425
|
Fixes for intel compiler
|
2021-02-17 15:58:16 +01:00 |
|
Anthony Scemama
|
b87e87b740
|
First CSF davidson working
|
2021-02-17 14:59:25 +01:00 |
|
Anthony Scemama
|
554579492b
|
Added davidson without S2
|
2021-02-17 00:46:58 +01:00 |