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 |
|
eginer
|
353ea69ee8
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-02-08 14:37:44 +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 |
|
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
|
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 |
|
|
|
ddf2035d2b
|
OCaml code modernization
|
2023-02-06 16:32:23 +01:00 |
|
|
|
0cf6d5c969
|
gitignore + removed old cray config file
|
2023-02-06 16:20:22 +01:00 |
|
|
|
5f817af805
|
Fix compilation with OCaml 4220e2cb9b
|
2023-02-06 13:55:46 +01:00 |
|
|
|
a1518175cb
|
Added copper to cc-pcvdz
|
2023-02-06 13:49:10 +01:00 |
|
|
|
bdbcdf13f6
|
Updated config files
|
2023-02-06 13:47:37 +01:00 |
|
|
|
d73347b7b4
|
Help message in qp_set_frozen_core
|
2023-02-06 13:45:27 +01:00 |
|
|
|
78b0e5d68c
|
RELEASE_NOTES.org
|
2023-02-06 13:44:33 +01:00 |
|
|
|
4220e2cb9b
|
Update for ARM: Use OPAMPACK
|
2023-02-06 13:43:09 +01:00 |
|
|
|
ed5419390c
|
Update for bats 1.7
|
2023-02-06 13:42:20 +01:00 |
|
|
|
28549bf042
|
Clean MOs for TCSCF in qp_reset
|
2023-02-06 13:39:16 +01:00 |
|
|
|
10bbe1f06e
|
Release notes
|
2023-02-06 13:38:50 +01:00 |
|
|
|
2b82ad0d4f
|
Fixing directories without NEED
|
2023-02-06 11:46:04 +01:00 |
|
|
|
da344f6bcd
|
Fix documentation
|
2023-01-26 12:46:01 +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 |
|
|
|
c429ed483a
|
Discussion list QP
|
2022-07-04 15:20:15 +02:00 |
|
|
|
bd719b72af
|
Update README.md
New logo and European funding in readme
|
2022-06-16 17:15:28 +02:00 |
|
|
|
790b2d5f3f
|
Drone CI
|
2022-04-19 10:13:38 +02:00 |
|
|
|
057fe8185b
|
Drone CI
|
2022-04-19 10:09:22 +02:00 |
|
|
|
aed545f02c
|
Merge branch 'master' of github.com:QuantumPackage/qp2
|
2022-04-19 10:05:53 +02:00 |
|
|
|
1c4e1e1eeb
|
Drone CI
|
2022-04-19 10:04:39 +02:00 |
|
|
|
75dca5f9b5
|
Update droneCI
|
2022-04-14 01:15:21 +02:00 |
|
|
|
971436e656
|
Merge branch 'master' of github.com:QuantumPackage/qp2
|
2022-04-14 00:00:13 +02:00 |
|
|
|
d692391b6b
|
Drone CI file
|
2022-04-13 23:58:55 +02:00 |
|
|
|
ac0e6bc3ca
|
Merge pull request #199 from QuantumPackage/dev
Dev
|
2022-04-13 19:54:30 +02:00 |
|
|
|
a1ed2282fa
|
Adjust tests
|
2022-04-13 19:54:14 +02:00 |
|
|
|
662757e79f
|
Merge branch 'master' into dev
|
2022-04-13 19:23:15 +02:00 |
|
|
|
8d304f19e3
|
Merge pull request #198 from kossoski/dev
Dev
|
2022-04-13 18:47:05 +02:00 |
|
