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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-06 11:43:30 +01:00
Commit Graph

20 Commits

Author SHA1 Message Date
vijay
8ba4afe455
Merge branch 'dev' into csf_verified 2022-06-14 18:40:04 +02:00
d11b7365cb Update itermax with CSF
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continuous-integration/drone/push Build is failing
2022-06-14 18:15:53 +02:00
f093592124 Update guess in CISD 2022-06-14 18:10:32 +02:00
v1j4y
566a56d22f Improved guess for csf davidson. 2022-06-14 11:29:02 +02:00
v1j4y
fddf6b7957 Sigma-vector works for multiple roots. 2022-06-14 00:09:49 +02:00
v1j4y
9b8a1f5a9e Fixed bug in obtain_I_connected. Now energy is correct for NH cc-pvdz. 2022-06-13 16:21:08 +02:00
v1j4y
6d48611edf Cleaning of sigma-vector file. 2022-06-08 12:08:44 +02:00
v1j4y
a3200652ce Debugging sigma-vector. 2022-06-06 21:40:53 +02:00
v1j4y
c0178a11ea Working on csf sigma vector verification. 2022-02-04 16:27:06 +01:00
27ef2ff39f Fix Davidson 2022-02-04 15:01:08 +01:00
66baf49ca6 Davidson without diagonal option 2021-06-18 12:45:41 +02:00
32e2afca90 Using Intel IPP for sorting 2021-05-31 01:49:34 +02:00
9b32fc67ac Fix gfortran10 problem #153 2021-04-19 23:57:28 +02:00
3c9944225c Removed useless function 2021-02-26 14:51:10 +01:00
832424aafa Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf 2021-02-17 18:06:21 +01:00
f051750fd3 Minor changes 2021-02-17 18:05:49 +01:00
f381225425 Fixes for intel compiler 2021-02-17 15:58:16 +01:00
6c7b162ec5 Fix calculation of mem requirements 2021-02-17 15:49:58 +01:00
07bfa1cf70 Removed orthonormalization in Davidson 2021-02-17 15:35:10 +01:00
b87e87b740 First CSF davidson working 2021-02-17 14:59:25 +01:00