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Commit Graph

142 Commits

Author SHA1 Message Date
bc042cefa2 Fixed previous commit
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2024-01-10 11:14:49 +01:00
eginer
a25c71f881 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-11-17 14:56:31 +01:00
eginer
6e8b1e5d0c added density matrix nstates on AO basis 2023-11-17 14:56:25 +01:00
eginer
541d7f5ff9 added attachment orbitals 2023-10-03 20:04:34 +02:00
905d88529f Reduced memory in cholesky SCF 2023-07-07 17:47:51 +02:00
0242e9c376 Changed formats E to ES
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2023-07-04 22:17:31 +02:00
AbdAmmar
16955745f4 fixed conflict after TC S^2 merge 2023-04-10 20:41:16 +02:00
Abdallah Ammar
e2162d282d non_sym dress: comb 2023-03-15 10:23:48 +01:00
6b3487aa0a typo 2023-03-10 20:19:17 +01:00
457af47323 add one body transition density matrix 2023-03-10 20:15:29 +01:00
eginer
5bd19df0bc added tc_bi_ortho 2023-02-07 17:07:49 +01:00
71693637b6 Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00
e3e4036921 Fix psi_det_size 2022-04-05 16:15:51 +02:00
7da10a66cf output print dipole for n_states >= 1 + read_wf true 2022-03-16 11:42:26 +01:00
44d953b47c
Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
2022-03-16 10:26:33 +01:00
cf96b74b52 Remove debug 2022-03-16 10:26:18 +01:00
6b0162e229 dipole moments x,y,z 2022-03-15 16:25:21 +01:00
3d63d39df8
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
2022-03-07 16:41:35 +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
Emmanuel Giner
043543bc15 merged the threshold_sav 2021-12-17 18:32:35 +01:00
Emmanuel Giner
9d0e7c7034 moved a subroutine from determinant to bitmask 2021-12-17 18:15:47 +01:00
f2e3a12c05 Updated constant PT2 selection 2021-12-10 14:35:28 +01:00
41f9c8ea6b Fixed OpenMP bug in selection (slave_large) 2021-12-08 01:47:18 +01:00
dc43924aa6 Cleaning 2021-12-07 22:53:28 +01:00
FiletoRodriguez
8c52190648 added src/tools/save_natorb_no_ref.irp.f 2021-11-30 15:35:19 +01:00
691d8957dc Changed ci_threshold into save_threshold 2021-11-26 12:50:26 +01:00
fbfcc98f41 Added save_wavefunction_truncated(ci_threshold) 2021-11-25 14:46:20 +01:00
Emmanuel Giner
18bb5ee917 added davidson for diagonal dress 2021-10-29 11:44:37 +02:00
Emmanuel Giner
b195699050 added H_matrix_diag_all_dets 2021-10-28 15:19:45 +02:00
Emmanuel Giner
1d53e6fda2 added the possibility to introduce a threshold for saving the wave function in cis.irp.f 2021-09-28 11:53:34 +02:00
Emmanuel Giner
eaa0764f55 added one_e_dm_ao 2021-09-20 14:04:09 +02:00
Emmanuel Giner
4342169da8 added no_ov_natorb 2021-07-22 23:29:13 +02:00
Emmanuel Giner
96b9884017 added some orbitals freezing in scf utils 2021-05-10 01:31:34 +02:00
be4e91517b Comments 2021-04-20 14:56:34 +02:00
7d39c58ea9 Fixed get_phase_qp_to_cfg 2021-04-17 02:03:31 +02:00
697fbddde6 Optimized get_all_spin_doubles_1 2021-03-31 01:50:53 +02:00
d217a6b9f1 Optimized get_all_spin_singles 2021-03-26 00:26:31 +01:00
bpradines
3e551e1537 added dipole moments in determinants 2021-02-26 10:48:26 +01:00
871edfeae7 update_wf_of_psi_bilinear_matrix 2021-02-22 16:31:19 +01:00
554579492b Added davidson without S2 2021-02-17 00:46:58 +01:00
7560e2762d Fix bug with dominant_cfg 2021-02-13 16:20:03 +01:00
v1j4y
7aa191523d Working on changing phase convention. #143 2021-02-12 16:56:08 +01:00
v1j4y
13154e765b Working on fixing bugs. #143. 2021-02-10 23:12:04 +01:00
v1j4y
6940f77618 Working on getting singly excited CFGs. #143. 2021-02-09 12:34:34 +01:00
v1j4y
93a4412f0c Fixed bug in calculating indices for mono-CFGs. #143. 2021-02-09 02:31:59 +01:00
v1j4y
30f099b1d7 Added psi_config_data for recording csf idxs. #143. 2021-02-09 00:35:14 +01:00
v1j4y
30eae477cc Fixed bug in prototype construction. #143. 2021-02-08 23:52:49 +01:00
v1j4y
6c64607b56 Changed determinant generation function for matching ordering. #143. 2021-02-06 18:19:38 +01:00
72507ae723 Re-ordered dets in cfg 2021-02-06 12:23:28 +01:00