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 |
|
|
|
cf5e951311
|
Force reinstallation of ocaml when configure -i
|
2023-02-06 18:15:35 +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 |
|
|
|
ce868eab0a
|
Added possible LIB file
|
2023-02-06 17:58:43 +01:00 |
|
|
|
7a4a524574
|
gitignore in include
|
2023-02-06 17:57:07 +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 |
|
|
|
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 |
|
|
|
e813fd04f9
|
Drone
|
2022-04-12 17:29:29 +02:00 |
|
|
|
57bf2e2739
|
Drone
|
2022-04-12 17:25:48 +02:00 |
|
|
|
c3d95a8562
|
Drone
|
2022-04-12 16:00:33 +02:00 |
|
