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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-09 05:03:29 +01:00
Commit Graph

13 Commits

Author SHA1 Message Date
v1j4y
350067b5b3 S>0 runs. Need to check energy. 2022-06-18 17:31:44 +02:00
v1j4y
e27a2f4f18 Working on S > 0. 2022-06-18 12:24:30 +02:00
v1j4y
da9f676513 Fixed typo. 2022-06-14 11:34:37 +02:00
v1j4y
7e394e4a01 Removed debug print. 2022-06-14 11:32:26 +02:00
v1j4y
8a141ef25c Removed debug print. 2022-06-14 11:29:16 +02:00
vijay
872ed7f283
Merge branch 'dev' into csf_verified 2022-06-13 16:27:30 +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
a3200652ce Debugging sigma-vector. 2022-06-06 21:40:53 +02:00
v1j4y
abe662757e Added bug fixes for open-shell. 2022-06-06 17:27:57 +02:00
v1j4y
e06ab2fd05 Open-Shell CSF: Fix bug in convertCSFtoDetBasis. 2022-06-06 15:23:25 +02:00
v1j4y
9b8ee6dd2d Open-Shell CSF: Fix bug in build csftree. 2022-06-06 14:08:34 +02:00
v1j4y
4ccaa8f695 Open-Shell CSF: Fix bug in getbftodetfunction. 2022-06-06 13:41:29 +02:00
b87e87b740 First CSF davidson working 2021-02-17 14:59:25 +01:00