eginer
|
a284f6f9d8
|
removed STUPID DAMN BUG in ordering of psi_selectors for TC
continuous-integration/drone/push Build is failing
|
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 |
|
Emmanuel Giner
|
b9b57a4f6e
|
Merge pull request #264 from QuantumPackage/dev-stable
continuous-integration/drone/push Build is failing
Dev stable
|
2023-03-14 14:25:11 +01:00 |
|
|
|
bbaae4f8f5
|
Merge pull request #263 from Ydrnan/dev-stable-cc
continuous-integration/drone/push Build is failing
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 |
|
|
|
1b056736ff
|
Merge pull request #262 from Ydrnan/dev-stable-add
fix test cisd
|
2023-03-13 11:07:22 +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 |
|
|
|
55aa197844
|
Merge pull request #261 from Ydrnan/dev-stable-properties
continuous-integration/drone/push Build is failing
Molecular properties
|
2023-03-12 13:19:40 +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 |
|
|
|
7474d39574
|
Merge pull request #260 from Ydrnan/dev-stable-add
continuous-integration/drone/push Build is failing
add one body transition density matrix
|
2023-03-11 12:04:57 +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 |
|
|
|
d4ea7fe7e6
|
Merge pull request #259 from Ydrnan/fix_cisd
continuous-integration/drone/push Build was killed
Fix cisd
|
2023-03-10 18:19:48 +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 |
|
AbdAmmar
|
b61125cf3a
|
Merge pull request #3 from AbdAmmar/dev-stable-cosgtos
cos x GTOs integ added
|
2023-03-04 17:52:17 +01:00 |
|
Abdallah Ammar
|
3c161384cc
|
cos x GTOs integ added
|
2023-03-04 17:49:48 +01:00 |
|
AbdAmmar
|
7c1da055aa
|
Merge pull request #257 from QuantumPackage/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
|
2023-03-04 17:45:44 +01:00 |
|
AbdAmmar
|
4ad0a7828b
|
Merge pull request #2 from QuantumPackage/dev-stable-tc-scf
Merge pull request #256 from AbdAmmar/dev-stable-tc-scf
|
2023-03-04 14:47:15 +01:00 |
|
AbdAmmar
|
298c91f718
|
Merge pull request #256 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
|
2023-03-04 14:40:32 +01:00 |
|
Abdallah Ammar
|
4a23b63a42
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-03-04 14:33:43 +01:00 |
|
AbdAmmar
|
b6159537e2
|
Merge pull request #1 from QuantumPackage/dev-stable
Dev stable
|
2023-03-04 14:32:42 +01:00 |
|
Abdallah Ammar
|
e436e22f2a
|
remove Gauss_Prod when expo = 0
|
2023-03-04 14:28:29 +01:00 |
|
Emmanuel Giner
|
8d0bdf2ae0
|
Merge pull request #255 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-04 13:42:43 +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
|
90cb7244c2
|
Merge pull request #254 from QuantumPackage/dev-stable
Dev stable
|
2023-03-04 13:18:13 +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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
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
continuous-integration/drone/push Build is failing
|
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 |
|
eginer
|
b2e43b7995
|
minor changes in documentations of mo_bi_orth_bipole
|
2023-02-27 11:44:35 +01:00 |
|
|
|
60113ee34b
|
Merge pull request #251 from Ydrnan/restore_sym
continuous-integration/drone/push Build is failing
more efficient restore symmetry
|
2023-02-25 01:50:22 +01:00 |
|
|
|
2b57c07282
|
more efficient restore symmetry
|
2023-02-25 01:37:41 +01:00 |
|
