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Commit Graph

103 Commits

Author SHA1 Message Date
v1j4y
7618a9202b All tests are passing for N_Int == 1. 2022-09-15 21:41:10 +02:00
v1j4y
94253c2d36 Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified 2022-09-15 19:18:28 +02:00
v1j4y
409aa82373 Doublet also works. Running tests. 2022-09-15 19:18:13 +02:00
4ebe39aaa5
Merge branch 'dev' into csf_verified 2022-09-15 11:06:02 +02:00
v1j4y
85db84df23 Triplet seems to be working. Doublet needs work. 2022-09-14 15:07:34 +02:00
121799148f Fixed Dsyev failed with CSF 2022-08-29 15:21:10 +02:00
v1j4y
0394865bf6 Added timings. 2022-06-21 11:36:43 +02:00
v1j4y
2e9f539827 Fixed some bugs for S>0. 2022-06-20 19:55:44 +02:00
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
651b99b431 Removed debug allocate. 2022-06-17 22:43:16 +02:00
v1j4y
72a762c8e3 Frozen core is working !. Some cleaning in sigma-vector. 2022-06-17 22:41:20 +02:00
v1j4y
92be856e50 Frozen core is working. 2022-06-17 22:05:54 +02:00
v1j4y
4064243da3 Update davidson guess for cfg. 2022-06-14 21:42:08 +02:00
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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2022-06-14 18:15:53 +02:00
f093592124 Update guess in CISD 2022-06-14 18:10:32 +02:00
v1j4y
63e617221c Added new file with CFG based sigma-vector. 2022-06-14 11:30:07 +02:00
v1j4y
6592f35daf Activated cfg based davidson. 2022-06-14 11:29:41 +02:00
v1j4y
566a56d22f Improved guess for csf davidson. 2022-06-14 11:29:02 +02:00
v1j4y
221b712854 Merge branch 'csf_verified' of https://github.com/v1j4y/qp2 into csf_verified 2022-06-14 00:10:15 +02:00
v1j4y
fddf6b7957 Sigma-vector works for multiple roots. 2022-06-14 00:09:49 +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
31572fddc3 Prepared CFG H.Psi for Vijay
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2022-06-10 14:28:55 +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
a52a084f58 Revert "Replaces psi_det_size by N_det"
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This reverts commit 6224e449ca.
2022-05-25 13:35:45 +02:00
6224e449ca Replaces psi_det_size by N_det 2022-05-12 14:28:25 +02:00
cef2ab8a91 Accelerated PT2 2022-03-08 11:24:17 +01:00
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
d428b721b2 FIxed bug in CSF 2022-02-04 11:09:33 +01:00
d84e3fa236 Dressed davidson with CSF 2022-01-28 20:16:01 +01:00
Emmanuel Giner
043543bc15 merged the threshold_sav 2021-12-17 18:32:35 +01:00
4318b0a04b OpenMP nested merged 2021-11-29 10:39:34 +01:00
991c198220 davidson with IRPF90 flags for multiple levels omp 2021-11-19 22:53:05 +01:00
Emmanuel Giner
8a7d6444ab removed some stuffs to clean the CIPSI module 2021-10-18 08:56:25 +02:00
b3c2f3c204 Basis in qp_convert_output_to_ezfio 2021-06-25 00:11:57 +02:00
66baf49ca6 Davidson without diagonal option 2021-06-18 12:45:41 +02:00
3a71cf0dc6 CSF-based davidson as an option0 2021-06-16 09:49:53 +02:00
54b01efc23 Removed do_csf : Bug 2021-06-07 16:02:42 +02:00
e751901fa8 Renamed lgamma into logabsgamma (lgamma is a Fortran intrinsic) 2021-06-01 10:35:33 +02:00
32e2afca90 Using Intel IPP for sorting 2021-05-31 01:49:34 +02:00
ae5c8e381b Deactivated CSF in Davidson: bug in n_CSF 2021-04-27 19:13:22 +02:00
9b32fc67ac Fix gfortran10 problem #153 2021-04-19 23:57:28 +02:00
b53bfe5e4c Only singlets work with S2 2021-04-17 02:15:34 +02:00
7d39c58ea9 Fixed get_phase_qp_to_cfg 2021-04-17 02:03:31 +02:00
df215c3972 Only singlets use CSF 2021-04-17 01:38:50 +02:00
697fbddde6 Optimized get_all_spin_doubles_1 2021-03-31 01:50:53 +02:00