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Commit Graph

21 Commits

Author SHA1 Message Date
Abdallah Ammar
30649c50af Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
Conflicts:
	scripts/qp_extract_cipsi_data.py
2023-05-12 19:51:04 +02:00
46e3faed3c allow no basis set 2023-05-10 15:05:18 +02:00
AbdAmmar
868d5a162b jast 201 added 2023-05-06 18:25:06 +02:00
d3bb04ec8d Removed IO READ messages 2023-03-21 15:41:29 +01:00
Emmanuel Giner
9fd26ca1c8 added dav_dressed_ext_rout.irp.f 2021-09-28 00:30:10 +02:00
Emmanuel Giner
96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
7c100a1a2d Symmetry 2020-11-11 15:51:19 +01:00
6c930b70f5 Added restoration of symmetry 2020-11-11 01:12:52 +01:00
Emmanuel Giner
01b1ee3273 fixed bug in laplacians 2020-10-07 11:03:23 +02:00
Emmanuel Giner
ee267e27e9 minor modifs 2020-09-21 15:38:26 +02:00
Emmanuel Giner
e061ab18d9 added some functions in on_top_from_ueg.irp.f 2020-04-14 17:45:01 +02:00
46d61b4117 Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
Emmanuel Giner LCT
b470cb6c1e state average works 2019-10-25 17:31:09 +02:00
Emmanuel Giner LCT
4257399ca9 Compatibility with EZFIO v1.6.0 2019-10-24 21:41:54 +02:00
Emmanuel Giner LCT
502e787323 added general svd for new mo 2019-10-24 13:44:40 +02:00
Emmanuel Giner
99a3071489 the casscf adapts 2019-10-23 02:42:17 +02:00
eginer
b7992a11a9 working ... 2019-10-23 00:11:55 +02:00
eginer
713ef176a1 natural orbitals of the super_ci works 2019-10-22 20:00:19 +02:00
f4e305c0a4 Doc' 2019-03-13 15:56:44 +01:00
f4bff28cd1 Warnings in documentation 2019-01-29 17:09:08 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00