|
|
b5b0cdb27a
|
README.md
|
2024-02-08 08:50:14 +01:00 |
|
|
|
c96e7c754e
|
mo_num -> n_core_inact_act_orb in RDMs
|
2023-05-05 12:25:37 +02:00 |
|
|
|
e8782546c1
|
Better fix for pt2_max
|
2023-05-04 11:54:35 +02:00 |
|
|
|
ba2e783e8c
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:58 +02:00 |
|
eginer
|
d3b76e5957
|
changed h_p to h
|
2023-04-25 15:54:13 +02:00 |
|
|
|
44d8672974
|
OMP Critial around format_w_error
|
2023-04-17 16:24:07 +02:00 |
|
eginer
|
accf8c28f6
|
added h_p in davidson diagonalization hS2
|
2023-04-11 11:24:04 +02:00 |
|
|
|
dee12a7907
|
Fix call abort
|
2023-04-07 08:03:31 +02:00 |
|
|
|
a2f229370b
|
Added replace_wf in h_apply
|
2023-03-23 15:13:30 +01:00 |
|
|
|
c19f486670
|
Added qp_extract_cipsi_data.py
|
2023-03-21 17:31:53 +01:00 |
|
|
|
d3bb04ec8d
|
Removed IO READ messages
|
2023-03-21 15:41:29 +01:00 |
|
eginer
|
29230b175d
|
added script_fci_tc.sh
|
2023-03-17 11:26:51 +01:00 |
|
eginer
|
db0c198788
|
merged with debug-fci-tc
|
2023-03-16 14:08:57 +01:00 |
|
eginer
|
22fb8c17e2
|
fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
|
2023-03-16 14:00:21 +01:00 |
|
eginer
|
d1068047e8
|
trying to debug some psi_det_generators stuffs in fci_tc_bi
|
2023-03-15 14:33:10 +01:00 |
|
eginer
|
4e35f9dbf6
|
does not work
|
2023-03-15 11:55:03 +01:00 |
|
eginer
|
a284f6f9d8
|
removed STUPID DAMN BUG in ordering of psi_selectors for TC
|
2023-03-14 23:49:38 +01:00 |
|
AbdAmmar
|
bea45d618f
|
Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-14 21:27:45 +01:00 |
|
Abdallah Ammar
|
859f8653de
|
tc_scf added var_tc option
|
2023-03-14 21:18:19 +01:00 |
|
|
|
bbaae4f8f5
|
Merge pull request #263 from Ydrnan/dev-stable-cc
utils_cc, ccsd, ccsd(t) + tests
|
2023-03-13 15:26:00 +01:00 |
|
|
|
fadbddc869
|
add ccsd
|
2023-03-13 14:08:32 +01:00 |
|
|
|
f0d9b37678
|
provider open shell
|
2023-03-13 14:03:54 +01:00 |
|
|
|
9495d490ba
|
fix test cisd
|
2023-03-13 10:25:39 +01:00 |
|
|
|
0682ee18ab
|
utils cc
|
2023-03-13 09:38:35 +01:00 |
|
|
|
46d0a7388b
|
clean
|
2023-03-11 23:40:52 +01:00 |
|
|
|
0b728d62e7
|
update doc
|
2023-03-11 23:29:02 +01:00 |
|
|
|
86974ea2d4
|
molecular properties in cipsi
|
2023-03-11 22:36:20 +01:00 |
|
|
|
b16a6c7d53
|
add molecular properties
|
2023-03-11 22:31:57 +01:00 |
|
|
|
8f8001fd09
|
add some conversions factors
|
2023-03-11 22:12:48 +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 |
|
|
|
f5dc20a29f
|
tests cisd w frozen core
|
2023-03-10 17:46:30 +01:00 |
|
|
|
1c5db564b2
|
cisd conversion Ha eV, (Q) if n_elec >= 4
|
2023-03-10 17:34:57 +01:00 |
|
Abdallah Ammar
|
4a23b63a42
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-03-04 14:33:43 +01:00 |
|
Abdallah Ammar
|
e436e22f2a
|
remove Gauss_Prod when expo = 0
|
2023-03-04 14:28:29 +01:00 |
|
eginer
|
3a6a514186
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-04 13:18:36 +01:00 |
|
Emmanuel Giner
|
c1b2f8c232
|
Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
|
2023-03-04 13:07:58 +01:00 |
|
eginer
|
46dfb551a8
|
modified the factor two in rdm
|
2023-03-04 13:07:12 +01:00 |
|
Abdallah Ammar
|
dac3215a65
|
tc_scf v1 of combin
|
2023-03-04 02:43:33 +01:00 |
|
Abdallah Ammar
|
6e7ca02ed1
|
bi_ort_ints: combined
|
2023-03-04 02:31:04 +01:00 |
|
Abdallah Ammar
|
ec082f641b
|
tc_keywords: combined
|
2023-03-04 02:24:16 +01:00 |
|
Abdallah Ammar
|
5b58b062d9
|
non_h_ints_mu: combined
|
2023-03-04 02:19:15 +01:00 |
|
Abdallah Ammar
|
10b461f5a2
|
tc_scf: combined
|
2023-03-04 02:10:45 +01:00 |
|
|
|
67e1477af8
|
Merge pull request #252 from QuantumPackage/dev-stable-rdm
Only one convention for TWO-rDM and all factors updated for basis_correction
|
2023-02-27 22:55:44 +01:00 |
|
eginer
|
b51d72d5b9
|
changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
|
2023-02-27 19:00:17 +01:00 |
|
eginer
|
8515fcf93f
|
updated DOC for correct normalization of two-rdms
|
2023-02-27 17:48:42 +01:00 |
|
eginer
|
c95f1ee0ac
|
changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
|
2023-02-27 17:42:44 +01:00 |
|
eginer
|
fd63ab1355
|
state_av_full_occ_2_rdm_aa_mo work
|
2023-02-27 17:33:43 +01:00 |
|
eginer
|
3ba5d3b540
|
factor two introduced in non active only non state average two-rdm, it works with example.irp.f
|
2023-02-27 15:45:09 +01:00 |
|
eginer
|
fe27080069
|
beginning to introduce a factor 2 in two-rdm
|
2023-02-27 15:27:39 +01:00 |
|
