eginer
|
ef3a52f54d
|
added write_pt_charges.py
|
2023-02-23 16:38:40 +01:00 |
|
eginer
|
656709b7c1
|
added tc spin density
|
2023-02-23 16:12:00 +01:00 |
|
eginer
|
5aab702257
|
removed stupid print in dft_utils_in_r/dm_in_r.irp.f
|
2023-02-21 18:20:15 +01:00 |
|
eginer
|
e68c2cbf4b
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-02-19 10:51:22 +01:00 |
|
eginer
|
342a337b46
|
added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f
|
2023-02-19 10:51:07 +01:00 |
|
|
|
43704f8fc7
|
Accelerated 4idx transformation
|
2023-02-16 18:34:47 +01:00 |
|
|
|
edb1b43563
|
Updated PT2
|
2023-02-16 14:15:15 +01:00 |
|
|
|
8429ff9f76
|
Fix sort
|
2023-02-16 11:00:25 +01:00 |
|
|
|
fc84142b5d
|
Fix binom with .99999 and introduce function for 2x2 diag
|
2023-02-16 10:47:20 +01:00 |
|
|
|
80346a781d
|
Conversion factors
|
2023-02-16 10:46:16 +01:00 |
|
|
|
9a429e35c8
|
Sorting with C stdlib
|
2023-02-16 10:45:53 +01:00 |
|
|
|
af120b30c5
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-02-16 10:11:10 +01:00 |
|
|
|
9755fb812c
|
Merge branch 'master' into dev-stable
|
2023-02-15 16:42:51 +01:00 |
|
|
|
e12f13598a
|
Fixed HCore guess with spherical MOs
|
2023-02-15 16:26:33 +01:00 |
|
eginer
|
69f014bc9c
|
added nuclear repulsion in the diagonal TC matrix element bi_ortho
|
2023-02-14 23:45:15 +01:00 |
|
eginer
|
8817145e27
|
minor modifs
|
2023-02-13 20:12:33 +01:00 |
|
|
|
d84092a29d
|
Added utils_trust_region directory
|
2023-02-08 16:45:04 +01:00 |
|
|
|
f947412a16
|
Minor changes
|
2023-02-08 16:41:35 +01:00 |
|
|
|
0e576f519e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-02-08 16:33:52 +01:00 |
|
|
|
81ca29427a
|
Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-02-08 16:33:30 +01:00 |
|
eginer
|
dc4d794261
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-02-08 15:12:21 +01:00 |
|
eginer
|
a4544e229a
|
Removed useless non biorthonormal three-body integrals
|
2023-02-08 15:06:38 +01:00 |
|
|
|
f2724461cd
|
Update print in PT2
|
2023-02-08 14:44:49 +01:00 |
|
eginer
|
e3fa3b717e
|
changed names in ezfio functions in ortho_three_e_ints
|
2023-02-08 14:37:25 +01:00 |
|
eginer
|
601c27ccd4
|
changed names in ezfio functions in ortho_three_e_ints
|
2023-02-08 14:08:49 +01:00 |
|
eginer
|
261ff40044
|
added test in fci_tc_bi_ortho
|
2023-02-08 14:02:00 +01:00 |
|
eginer
|
26bdbf7193
|
modified cipsi_tc_bi_ortho/selection.irp.f
|
2023-02-08 10:55:03 +01:00 |
|
eginer
|
b258a2f154
|
added fci_tc and cipsi_tc_bi_ortho
|
2023-02-07 17:28:11 +01:00 |
|
eginer
|
80b66dee79
|
added
|
2023-02-07 17:24:09 +01:00 |
|
eginer
|
5bd19df0bc
|
added tc_bi_ortho
|
2023-02-07 17:07:49 +01:00 |
|
eginer
|
00081668f2
|
renamed three_body_ints in ortho_three_e_ints
|
2023-02-07 16:50:54 +01:00 |
|
eginer
|
cc16cea1b0
|
cleaning in tc_scf
|
2023-02-07 16:45:10 +01:00 |
|
Emmanuel Giner
|
2e82f6277c
|
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
Dev stable pt charges
|
2023-02-07 13:53:38 +01:00 |
|
Emmanuel Giner
|
dd7f6ad0d3
|
Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-02-07 13:46:48 +01:00 |
|
eginer
|
d6ed501c91
|
added a proper test for tc_scf
|
2023-02-07 13:43:37 +01:00 |
|
eginer
|
2ec8b1f34c
|
added missing bi_ort_ints
|
2023-02-07 13:27:19 +01:00 |
|
eginer
|
c341718982
|
fixed the 10.hf.bats
|
2023-02-07 13:23:00 +01:00 |
|
eginer
|
cf0c8e75ae
|
added point charges test
|
2023-02-07 13:13:14 +01:00 |
|
eginer
|
766fabf1d2
|
point charges work
|
2023-02-07 12:50:33 +01:00 |
|
eginer
|
a4bb488d64
|
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
|
2023-02-06 19:26:58 +01:00 |
|
eginer
|
ca4cdf56d5
|
added non_hermit_dav
|
2023-02-06 19:03:22 +01:00 |
|
eginer
|
3a68b36515
|
added three_body_ints
|
2023-02-06 19:02:19 +01:00 |
|
eginer
|
4472a6d9be
|
non_h_ints compiles
|
2023-02-06 19:00:35 +01:00 |
|
eginer
|
17d8197a67
|
added ao_many_one_e_ints/ bi_ortho_mos/
|
2023-02-06 18:17:56 +01:00 |
|
|
|
6a25c3edc9
|
Update zmq module with fortran preprocessor
|
2023-02-06 18:02:11 +01:00 |
|
|
|
5f99e463c7
|
gitignore
|
2023-02-06 18:00:29 +01:00 |
|
|
|
d387ee549a
|
Fix compilation with gfortran
|
2022-11-01 10:21:36 +01:00 |
|
|
|
71693637b6
|
Fix normalization in qp_edit
|
2022-09-15 18:12:27 +02:00 |
|
|
|
c8109a1f51
|
Fixing tests
|
2022-08-29 15:45:09 +02:00 |
|
|
|
058cf26ae4
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
0a254628e5
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
a1ed2282fa
|
Adjust tests
|
2022-04-13 19:54:14 +02:00 |
|
|
|
8d304f19e3
|
Merge pull request #198 from kossoski/dev
Dev
|
2022-04-13 18:47:05 +02:00 |
|
|
|
3762409767
|
Fixed ref values for tests
|
2022-04-13 17:58:24 +02:00 |
|
|
|
8cbabc6494
|
Fixed ref values for tests
|
2022-04-13 13:40:04 +02:00 |
|
kossoski
|
62c28db6da
|
correction
|
2022-04-13 13:32:14 +02:00 |
|
kossoski
|
69138a2d25
|
Hierarchy CI
|
2022-04-13 13:25:39 +02:00 |
|
|
|
52c460367d
|
fix error pt2
|
2022-04-11 13:55:00 +02:00 |
|
|
|
e6d0835657
|
fix error pt2 from det already in the wf
|
2022-04-08 17:21:03 +02:00 |
|
|
|
bd74e84bb1
|
Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
|
2022-04-05 16:28:34 +02:00 |
|
|
|
e3e4036921
|
Fix psi_det_size
|
2022-04-05 16:15:51 +02:00 |
|
|
|
511a80e062
|
add excitation energies in eV
|
2022-03-28 20:08:35 +02:00 |
|
|
|
1dac2bd9b2
|
Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
|
2022-03-28 16:43:32 +02:00 |
|
|
|
1a890a78df
|
dsqrt
|
2022-03-25 09:32:56 +01:00 |
|
|
|
e63fa3fdd5
|
Fixed tooth_width=0.0
|
2022-03-25 09:30:43 +01:00 |
|
|
|
bda8951042
|
remove print
|
2022-03-24 16:18:51 +01:00 |
|
|
|
8a759e6a94
|
csf remove do while loops
|
2022-03-24 16:14:31 +01:00 |
|
|
|
22b28fc774
|
csf fix segfault
|
2022-03-22 10:49:39 +01:00 |
|
|
|
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 |
|
|
|
199a48c98d
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-03-10 11:41:32 +01:00 |
|
|
|
27dc0c06ae
|
Optimize PT2
|
2022-03-10 00:55:23 +01:00 |
|
|
|
416ff24ff4
|
Fixed previous commit
|
2022-03-09 10:40:30 +01:00 |
|
|
|
25c50aab59
|
Improving PT2
|
2022-03-09 10:23:27 +01:00 |
|
|
|
0c8f5e5f0b
|
Accelerating PT2 again
|
2022-03-08 23:43:29 +01:00 |
|
|
|
6b118362df
|
Accelerating PT2 again
|
2022-03-08 23:30:13 +01:00 |
|
|
|
cef2ab8a91
|
Accelerated PT2
|
2022-03-08 11:24:17 +01:00 |
|
|
|
3d63d39df8
|
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
|
2022-03-07 16:41:35 +01:00 |
|
|
|
12cbde2289
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-02-23 17:56:29 +01:00 |
|
Emmanuel Giner
|
173ea9eab1
|
minor modifs in print_wf.irp.f
|
2022-02-15 11:02:39 +01:00 |
|
v1j4y
|
c6acad0b0a
|
Trying to fix csf.
|
2022-02-08 00:01:08 +01:00 |
|
|
|
7770e4df58
|
Fixing CSF
|
2022-02-07 23:34:09 +01:00 |
|
|
|
64d80fd273
|
Fix CSF
|
2022-02-07 11:02:54 +01:00 |
|
|
|
753399f40c
|
Fix CSF
|
2022-02-07 10:58:57 +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 |
|
|
|
dc42b639af
|
Minor changes
|
2022-01-28 20:50:10 +01:00 |
|
|
|
d84e3fa236
|
Dressed davidson with CSF
|
2022-01-28 20:16:01 +01:00 |
|
Emmanuel Giner
|
a65902aa33
|
fixed bug in Laplacians
|
2022-01-25 18:20:03 +01:00 |
|
Emmanuel Giner
|
188ccf0d06
|
removed bug in subroutine of dav_general_mat
|
2022-01-20 20:10:50 +01:00 |
|
|
|
5e7978304d
|
Documentation
|
2022-01-11 11:25:48 +01:00 |
|
|
|
bc71a23ffb
|
Bug in molden + bug in print
|
2022-01-04 12:53:34 +01:00 |
|
|
|
2a98378fca
|
Fix basis bugs when working on trexio
|
2021-12-30 14:43:14 +01:00 |
|
|
|
c6261aa99f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
|
2021-12-20 19:12:14 +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 |
|
|
|
b2cb796d90
|
Removed debug prints
|
2021-12-10 18:43:05 +01:00 |
|
|
|
f2e3a12c05
|
Updated constant PT2 selection
|
2021-12-10 14:35:28 +01:00 |
|
