|
|
6be30d297b
|
Fixed SCF tests
continuous-integration/drone/push Build is failing
|
2023-02-03 11:35:59 +01:00 |
|
|
|
9de4740da3
|
Restored bats 1.7
|
2023-02-03 11:25:22 +01:00 |
|
|
|
a8ab439a92
|
Update configure
|
2023-02-03 10:45:40 +01:00 |
|
|
|
1273c19897
|
Merge pull request #240 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
fix segfault restore_symmetry if all elem > thresh
|
2023-02-03 02:01:38 +01:00 |
|
|
|
ce236f4d24
|
fix segfault restore_symmetry if all elem > thresh
|
2023-02-02 20:43:16 +01:00 |
|
eginer
|
6d5d8701c8
|
changed n_states in psi_r_l_prov.irp.f
continuous-integration/drone/push Build is failing
|
2023-02-02 17:13:53 +01:00 |
|
eginer
|
9818090948
|
modified the default value for test_cycle_tc to True
|
2023-02-02 16:43:29 +01:00 |
|
eginer
|
a9fa81a90c
|
merge with qp2-dependencies
|
2023-02-02 16:35:36 +01:00 |
|
Emmanuel Giner
|
4cdd1b57ef
|
Merge pull request #6 from QuantumPackage/dev
Changes Manus
|
2023-02-02 16:32:24 +01:00 |
|
eginer
|
0b9513fb5b
|
added the new lightning fast H_tc|Psi>
|
2023-02-02 16:31:02 +01:00 |
|
|
|
d3f741baca
|
Changes Manus
|
2023-02-02 14:52:21 +01:00 |
|
Emmanuel Giner
|
38575bcc41
|
Merge pull request #5 from QuantumPackage/dev
Dev
|
2023-02-02 14:37:04 +01:00 |
|
|
|
f4de97a71d
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2023-02-02 14:19:37 +01:00 |
|
|
|
e0dc64fedb
|
Merge pull request #239 from eginer/dev
Dev
|
2023-02-02 14:19:02 +01:00 |
|
|
|
e58c42ebdb
|
Merge branch 'dev' of https://github.com/eginer/qp2 into dev
|
2023-02-02 11:06:15 +01:00 |
|
|
|
8a52b46b48
|
Comments in Davidson
continuous-integration/drone/push Build is failing
|
2023-02-01 13:58:05 +01:00 |
|
eginer
|
a14fa6e5f2
|
PT2 TC works
|
2023-02-01 13:39:51 +01:00 |
|
|
|
030dc9acf6
|
Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
|
2023-01-31 16:24:00 +01:00 |
|
|
|
ef2a4bfa2f
|
Fix ao_prim_num_max
|
2023-01-31 16:20:50 +01:00 |
|
|
|
b26aa6280a
|
Revert CISD guess
|
2023-01-31 15:20:39 +01:00 |
|
|
|
70562d6336
|
cisd(q) only if n_elec >= 4
|
2023-01-31 14:59:10 +01:00 |
|
|
|
a7ec66026f
|
provder for Ha to eV
|
2023-01-31 14:59:02 +01:00 |
|
|
|
f4b5cf7abf
|
update au to eV
|
2023-01-31 14:57:34 +01:00 |
|
|
|
1d4ec1ce93
|
Update guess in CISD (see f093592124)
|
2023-01-31 14:51:53 +01:00 |
|
|
|
c1188c05ce
|
Added ARM config file
continuous-integration/drone/push Build is failing
|
2023-01-31 11:30:45 +01:00 |
|
|
|
0fbd66d3ec
|
Fix missing argument in on_hrmt_diag_split_degen_s_inv_half
|
2023-01-31 11:22:51 +01:00 |
|
eginer
|
81e2d38431
|
it does not work that well
|
2023-01-31 09:52:23 +01:00 |
|
|
|
b817f87fd4
|
Fixes for ARM
|
2023-01-31 08:42:39 +01:00 |
|
eginer
|
33a6b33a76
|
now new version is default, but added the possibility to compute the pt2 the old way and to check the new version
|
2023-01-30 18:40:49 +01:00 |
|
eginer
|
57a2ea1f67
|
all functions seem to work for TC
|
2023-01-30 18:21:00 +01:00 |
|
eginer
|
0da7756964
|
routines to get d1/d2/d0 work in the multi dets case for Be
|
2023-01-30 17:16:25 +01:00 |
|
eginer
|
b0d49f6351
|
work in progress for get_d2_good
|
2023-01-30 16:32:36 +01:00 |
|
|
|
9ebbdbf49f
|
Merge pull request #238 from eginer/dev
continuous-integration/drone/push Build is failing
Bug correction !!
|
2023-01-30 08:54:43 +01:00 |
|
eginer
|
44ac34bc03
|
renamed get_d_cmplx.irp.f to get_d0_good.irp.f
|
2023-01-29 18:02:44 +01:00 |
|
eginer
|
db811bd8d5
|
redoing the get_d routines from complex templates: get_d0 works for single det
|
2023-01-29 18:02:01 +01:00 |
|
eginer
|
55750974cd
|
rm src/ao_one_e_ints/point_charges.irp.f
|
2023-01-27 18:15:32 +01:00 |
|
Emmanuel Giner
|
a6411cb42a
|
Merge pull request #4 from QuantumPackage/dev
Test merge dev
|
2023-01-27 18:14:08 +01:00 |
|
eginer
|
18d186228d
|
corrected cipsi_tc_bi_ortho/selection.irp.f with build_fock_tmp_tc
|
2023-01-27 18:04:22 +01:00 |
|
eginer
|
1240b324ce
|
corrected big bug introduced before in determinants/fock_diag.irp.f
|
2023-01-27 18:01:57 +01:00 |
|
|
|
7a92c7aedd
|
Merge branch 'eginer-dev' into dev
continuous-integration/drone/push Build is failing
|
2023-01-26 14:06:19 +01:00 |
|
|
|
045f527676
|
Merge branch 'dev' of github.com:eginer/qp2 into eginer-dev
|
2023-01-26 14:06:02 +01:00 |
|
|
|
95b546f039
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2023-01-26 14:01:11 +01:00 |
|
|
|
31e98690d6
|
Merge branch 'master' into dev
|
2023-01-26 12:46:08 +01:00 |
|
|
|
da344f6bcd
|
Fix documentation
continuous-integration/drone/push Build is passing
|
2023-01-26 12:46:01 +01:00 |
|
eginer
|
c0f60753c2
|
moved the point charges definition in nuclei and added the interaction between the charges and nuclei
|
2023-01-26 11:29:36 +01:00 |
|
eginer
|
af60a02919
|
it works with same left and right coefficients for 2 dets in WF
|
2023-01-24 13:49:04 +01:00 |
|
|
|
428828524f
|
Merge pull request #236 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
fix warning
|
2023-01-23 19:11:17 +01:00 |
|
|
|
e1e9ae0941
|
fix warning
|
2023-01-23 19:04:33 +01:00 |
|
|
|
600ef80784
|
Merge pull request #235 from eginer/dev
continuous-integration/drone/push Build is failing
Optimisation HTC matrix elements
|
2023-01-23 16:21:37 +01:00 |
|
eginer
|
1e1db71df6
|
merge
|
2023-01-22 17:01:43 +01:00 |
|
